diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index 40e609cb..e782eb05 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -18,9 +18,9 @@ jobs: pre-commit: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v2 - - uses: actions/setup-python@v2 - - uses: pre-commit/action@v2.0.0 + - uses: actions/checkout@v6 + - uses: actions/setup-python@v6 + - uses: pre-commit/action@v3.0.1 build: @@ -30,9 +30,9 @@ jobs: # Steps represent a sequence of tasks that will be executed as part of the job steps: # Checks-out your repository under $GITHUB_WORKSPACE, so your job can access it - - uses: actions/checkout@v2 + - uses: actions/checkout@v6 - name: setup python - uses: actions/setup-python@v2 + uses: actions/setup-python@v6 with: python-version: 3.11.7 - name: install dependencies @@ -50,11 +50,13 @@ jobs: matplotlib \ - name: build run: | - cd optados - make + cd optados make tools + make + sed -i '0,/.*COMMS_ARCH :=.*/s//COMMS_ARCH := mpi/' make.system + make - name: run tests run: | cd optados/test-suite - ./run_tests -v --category=default + ./run_tests -v --category=default diff --git a/optados/Makefile b/optados/Makefile index 0fe4cc2f..497b13d1 100644 --- a/optados/Makefile +++ b/optados/Makefile @@ -41,6 +41,7 @@ veryclean: cd ./documents && $(MAKE) veryclean cd ./python && $(MAKE) veryclean cd ./test-suite && $(PYTHON_VER) clean_tests -i + cd ./ford && $(MAKE) veryclean dist: optados-$(VER).tar.gz diff --git a/optados/documents/OptaDOS_UserGuide.pdf b/optados/documents/OptaDOS_UserGuide.pdf new file mode 100644 index 00000000..c0c45ff8 Binary files /dev/null and b/optados/documents/OptaDOS_UserGuide.pdf differ diff --git a/optados/documents/bib.bib b/optados/documents/bib.bib index a904730b..448ee3ca 100644 --- a/optados/documents/bib.bib +++ b/optados/documents/bib.bib @@ -2,7 +2,7 @@ % Van Hove Singularities @Article{vanHove:PR:1953, author = {{Van Hove}, J.}, - title = {}, + title = {The Occurrence of Singularities in the Elastic Frequency Distribution of a Crystal}, journal = {Phys. Rev.}, year = 1953, volume = 89, @@ -13,6 +13,7 @@ @Article{vanHove:PR:1953 % Linear Tetrahedron Interpolative @Article{lehmann:PSS:1972, author = {Lehmann, G. and Taut, M.}, + title = {On the Numerical Calculation of the Density of States and Related Properties}, journal = {Phys. Stat. Sol. (b)}, year = 1972, volume = 54, @@ -22,7 +23,7 @@ @Article{lehmann:PSS:1972 % Quadratic Interpolative %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @Article{boon:JPC:1986, author = {Boon, M. and Methfessel, M. and Mueller, F.}, - title = {}, + title = {Singular integrals over the Brillouin zone: the analytic-quadratic method for the density of states}, journal = {J. Phys. C}, year = 1986, volume = 19, @@ -31,7 +32,7 @@ @Article{boon:JPC:1986 @Article{methfessel:JPC:1983, author = {Methfessel, M. and Boon, M. and Mueller, F.}, - title = {}, + title = {Analytic-quadratic method of calculating the density of states}, journal = {J. Phys. C}, year = 1983, volume = 16, @@ -40,7 +41,7 @@ @Article{methfessel:JPC:1983 @Article{methfessel:JPC:1987, author = {Methfessel, M. and Boon, M. and Mueller, F.}, - title = {}, + title = {Singular integrals over the Brillouin zone: inclusion of k-dependent matrix elements}, journal = {J. Phys. C}, year = 1987, volume = 20, @@ -52,7 +53,7 @@ @Article{methfessel:JPC:1987 % Linear Extrapolative @Article{muller:PRB:1984, author = {J.~E. M\"uller and J.~W. Wilkins}, - title = {}, + title = {Band-structure approach to the x-ray spectra of metals}, journal = {Phys. Rev. B}, year = 1984, volume = 8, @@ -63,6 +64,7 @@ @Article{muller:PRB:1984 @Article{pickard:PRB:1999, author = {Pickard, C. J. and Payne, M. C.}, journal = {Phys. Rev. B}, + title = {Extrapolative approaches to Brillouin-zone integration}, volume = 59, number = 7, pages = 4685, @@ -72,6 +74,8 @@ @Article{pickard:PRB:1999 % 2nd O k.p. @Article{pickard:PRB:2000, author = {Pickard, C. J. and Payne, M. C.}, + title = {Second-order $k\cdotp$ +perturbation theory with Vanderbilt pseudopotentials and plane waves}, journal = {Phys. Rev. B}, volume = 62, number = 7, @@ -82,6 +86,7 @@ @Article{pickard:PRB:2000 % Adaptive smearing @Article{yates:PRB:2007, author = {Yates, J. R. and Wang, X. and Vanderbilt, D. and Souza I.}, + title = {Spectral and Fermi surface properties from Wannier interpolation}, journal = {Phys. Rev. B}, volume = 75, pages = 195121, @@ -91,6 +96,7 @@ @Article{yates:PRB:2007 % Population Analysis (For PDOS) @Article{segall:MP:1996, author = {Segall, M. D. and Pickard, C. J. and Shah, R. and Payne, M. C. }, + title = {Population analysis in plane wave electronic structure calculations}, journal = {Mol. Phys.}, volume = 89, number = 2, @@ -102,6 +108,7 @@ @Article{segall:MP:1996 % MP Grid @Article{monkhorst:PRB:1976, author = {H.J. Monkhorst and J.D. Pack}, + title = {Special points for Brillouin-zone integrations}, journal = {Phys. Rev. B}, year = 1976, volume = 13, @@ -111,6 +118,7 @@ @Article{monkhorst:PRB:1976 % Mulit-B integration @Article{morris:PRB:2008, author = {Morris, A.~J. and Pickard, C.~J. and Needs, R.~J.}, + title = {Hydrogen/silicon complexes in silicon from computational searches}, journal = {Phys. Rev. B}, year = 2008, volume = 78, @@ -119,6 +127,7 @@ @Article{morris:PRB:2008 @Article{rajagopal:PRL:1994, author = {Rajagopal, G. and Needs, R.~J. and Kenny, S. and Foulkes, W.~M.~C. and James, A.}, + title = {Quantum Monte Carlo calculations for solids using special k points methods}, journal = {Phys. Rev. Lett.}, year = 1994, volume = 73, @@ -128,7 +137,7 @@ @Article{rajagopal:PRL:1994 @Article{blochl:PRB:1994, author = {P. E. Bl\"ochl and O. Jepsen and O. K. Andersen}, - title = {}, + title = {Improved tetrahedron method for Brillouin-zone integrations}, journal = {Phys. Rev. B}, year = 1994, volume = 49, @@ -138,6 +147,7 @@ @Article{blochl:PRB:1994 @Article{morris:prb:2013, author = {A.~J. Morris and R.~J. Needs and E. Salger and C.~P. Grey and C.~J. Pickard}, + title = {Lithiation of silicon via lithium Zintl-defect complexes}, journal = {Phys. Rev. B}, year = 2013, volume = {87}, @@ -146,6 +156,7 @@ @Article{morris:prb:2013 @Article{yazyev:PRB:2002, author = {Oleg V. Yazyev and Konstantin N. Kudin and Gustavo E. Scuseria}, + title = {Efficient algorithm for band connectivity resolution}, journal = {Phys. Rev. B}, year = 2002, volume = {65}, @@ -164,6 +175,7 @@ @Misc{refson:o2b @Article{nicholls, author = {R.J. Nicholls and A.T. Murdock and J. Tsang and J. Britton and T.J. Pennycook and A. Koos and P.D. Nellist and N. Grobert and J.R. Yates}, + title = {Probing the bonding in nitrogen-doped graphene using electron energy loss spectroscopy}, journal = {ACS Nano}, year = 2013, volume = 7, @@ -186,6 +198,7 @@ @Book{egerton @Article{draxl, author = {C. Ambrosch-Draxl and J.O. Sofo}, + title = {Linear optical properties of solids within the full-potential linearized augmented planewave method}, journal = {Comput. Phys. Commun.}, year = 2006, volume = 175, @@ -195,10 +208,9 @@ @Article{draxl % E. W. Tait, L. E. Ratcliff, M. C. Payne, P. D. Haynes and N. D. M. Hine, J. Phys: Condens Matter, (2016). @Article{tait:JPCM:2016, author = {E. W. Tait and L. E. Ratcliff and M. C. Payne and P. D. Haynes and N. D. M. Hine}, + title = {Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory}, journal = {J. Phys: Condens Matter}, year = 2016, - volume = in, - pages = press } @article{mizoguchi, @@ -218,6 +230,30 @@ @article{mizoguchi %%%%%%%%% All the ones above here I know are necessary. AJM +@article{Forbes2007, + author = {Forbes, Richard G. and Deane, Jonathan H. B.}, + title = {Reformulation of the standard theory of Fowler–Nordheim tunnelling and cold field electron emission}, + journal = {Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences}, + volume = {463}, + number = {2087}, + pages = {2907-2927}, + ISSN = {1364-5021}, + DOI = {10.1098/rspa.2007.0030}, + url = {https://dx.doi.org/10.1098/rspa.2007.0030}, + year = {2007}, + type = {Journal Article} +} - - +@article{Nordheim1928, + author = {Nordheim, L. W.}, + title = {The effect of the image force on the emission and reflexion of electrons by metals}, + journal = {Proceedings of the Royal Society of London. Series A, Containing Papers of a Mathematical and Physical Character}, + volume = {121}, + number = {788}, + pages = {626-639}, + ISSN = {0950-1207}, + DOI = {10.1098/rspa.1928.0222}, + url = {https://dx.doi.org/10.1098/rspa.1928.0222}, + year = {1928}, + type = {Journal Article} +} \ No newline at end of file diff --git a/optados/documents/user_guide.tex b/optados/documents/user_guide.tex index da10d683..cc7bb367 100644 --- a/optados/documents/user_guide.tex +++ b/optados/documents/user_guide.tex @@ -4,9 +4,13 @@ %\usepackage{multirow} \usepackage{footnote} \usepackage{amsbsy} +\usepackage{amsmath} +\usepackage{amssymb} +\usepackage{gensymb} \usepackage[dvips]{graphicx} %\usepackage{fancyheadings} \usepackage{fancyhdr} +\usepackage{nicefrac} %\setlength{\parindent}{0in} %\setlength{\parskip}{0.05in} \setlength{\parskip}{0.1in} @@ -17,6 +21,11 @@ \usepackage{lscape} \usepackage{hyperref} +\usepackage[T1]{fontenc} +\usepackage{zi4} % nicer typewriter font, optional +\usepackage{tikz} +\usetikzlibrary{positioning,fit,backgrounds,calc,patterns} + %\parskip=2mm \newcommand{\kbf}{\mathbf{k}} @@ -84,7 +93,7 @@ } -\date{February 2019} +\date{\today} \begin{document} \newcommand{\optados}{\textsc{OptaDOS}} @@ -95,20 +104,40 @@ \maketitle %%%%% Copyright page - \thispagestyle{empty} +\thispagestyle{empty} \begin{centering} -\vspace*{40mm} +\large +For the Photoemission Module:\\ +\vspace{4mm} +Felix Mildner, Victor Chang Lee, Bruno Camino, Nicholas M. Harrison\\ +\vspace{4mm} +Department of Materials\\ +Imperial College London\\ +Royal School of Mines\\ +South Kensington Campus\\ +London SW7 2AZ\\ +UK\\ +\vspace{2mm} +{\small and} \\ +\vspace{2mm} +Department of Chemistry\\ +Imperial College London\\ +South Kensington Campus\\ +London SW7 2AZ\\ +UK\\ +\vspace*{15mm} University of Cambridge, University of Oxford and University College London\\ \vspace{5mm} -\copyright\ 2013-2022 A.~J. Morris, R.~J. Nicholls, C.~J. Pickard and J.~R. Yates.\\ +\copyright\ 2013-2026 A.~J. Morris, R.~J. Nicholls, C.~J. Pickard and J.~R. Yates.\\ \vspace{5mm} First published 2010\\ -This edition 2019\\ +This edition 2026\\ \vspace{5mm} 10 9 8 7 6 5 4 3 2 1 -\vspace{5mm} +\vspace{5mm} +\normalsize Part of this work published in:\\ ``OptaDOS: A Tool for Obtaining Density of States, Core-loss and Optical Spectra from Electronic Structure Codes'', Andrew J. Morris, Rebecca J. Nicholls, Chris J. Pickard and Jonathan R. Yates, Comp. Phys. Comm. {\bf 185}, 5, 1477 (2014)\\ \vspace{10mm} @@ -359,6 +388,7 @@ \subsection{Core-level spectra} In core-level absorption spectra there are several sources of broadening coming from the experimental set up and lifetime effects. These can be included in \optados\ by broadening the theoretical spectrum using a combination of Gaussian and Lorentzian functions. To include instrumentation and lifetime effects, \verb@core_LAI_broadening@ should be set to true. \subsection{Optical properties} +\label{subsec:opticprops} In the low-loss EELS regime, the approximations used for core-level spectroscopy do not hold and the full form of the loss function needs to be calculated. This is done by calculating $\varepsilon_2$ using equations \ref{Eqn:Epsilon2} and \ref{Eqn:Dipole} and then using the Kramers-Kronig relations to find $\varepsilon_1$. Once the dielectric function has been calculated, the loss-function is simulated (without local field effects) using equation \ref{Eqn:LossFn}. As the dielectric function has been calculated, several other optical properties (which are listed below) can also be computed \cite{dressel}. @@ -407,7 +437,276 @@ \subsection{Intraband term} \end{equation} where $\Gamma$ denotes the relaxation rate. +\section{Photoemission model} + +The formalism adopted in the photoemission model adopted here requires that the excitation spectrum can be described within a quasi-particle model, with excitations represented as transitions between energy levels in a band structure of single particle states. The one-particle transition probability for the absorption of a photon of frequency $\omega$ is defined by Fermi's golden rule, + +\begin{equation} +\Gamma_{i \rightarrow j} = \frac{2 \pi}{\hbar} M (i,j,{\bf{k}},s ) \delta(E{(j,{\bf{k}},s)}-E{(i,{\bf{k}},s)}-\hbar \omega ) + \label{fermi_golden_rule} +\end{equation} + +where $E$ is the electronic state eigenvalue, $i$ and $j$ are the indices for the initial and final state respectively, $s$ is the spin index, $\bf{k}$ is the wave vector of the electronic wave function, $M(i,j,{\bf{k}},s)$ is the photoemission matrix element and the Dirac delta function $\delta(E{(j,{\bf{k}},s)}-E{(i,{\bf{k}},s)}-\hbar \omega)$ ensure the energy conservation in the photoemission process. The Dirac delta function can be evaluated using the fixed-width Gaussian broadening, adaptive Gaussian broadening or linear extrapolative scheme implemented in the OptaDOS code. + +The photoemission matrix element $M(i,j,\bf{k},s)$ in Eq.~\ref{fermi_golden_rule} is + +\begin{equation} +M(i,j,{\bf{k}},s) = \left | \left \langle \psi_{{\bf{k}},j,s}\left | H' \right | \psi_{{\bf{k}},i,s} \right \rangle \right |^2 + \label{matrix_elements} +\end{equation} + +The Fermi's golden rule describes the transition probability from an initial eigenstate $\psi_i$ to a final state $\psi_j$ as a result of a weak perturbation $H'$ cause by the light. The perturbation due to the light $H'$ can be evaluated by calculating the effect of the electromagnetic field on the electron (Eq.~\ref{matrix2}). + +\begin{equation} +H' = \frac{e}{2m_{0}} (p \cdot A + A \cdot p) + \frac{e^2 A^2}{2 m_0} +\label{matrix2} +\end{equation} + +where $p = - i \hbar \nabla $ is the momentum operator and here $A$ is the polarization vector of the incoming electromagnetic wave. The $A^2$ term can be neglected under the assumption of a weak field. The Hamiltonian can be simplified due to the Coulomb gauge, $\nabla \cdot A = 0$. The perturbation due to the light field is rewritten as + +\begin{equation} +H' = \frac{e}{2m_{0}} p \cdot A +\label{matrix3} +\end{equation} + +The optical matrix from which the optical properties of a solid can be obtained. + +\subsection{Photoemission final state} + +Within the one-electron photoemission approach, two distinct photoemission models have been developed and widely used in previous work in order to describe the photoemission process. The current implementation generates two distinct optical matrices (Eq.~\ref{matrix_elements}) where the final state $\psi_j$ changes according to the photoemission model. + +\begin{itemize} +\item[{\bf --}] \verb#Three step photoemission model# : The three step model divides the photoemission process into three steps. In the first step, the ground state electrons are excited into a final state in the crystal or Bloch state + +\begin{equation} +\psi_{j}{(\bf{r})} = \sum C_{j,\bf{G}} e^{i(\bf{k}+\bf{G})\bf{r}} + \label{bloch_wave} +\end{equation} + +Where $C_{j,\bf{G}}$ are the plane wave coefficients and $\bf{G}$ are the reciprocal lattice vectors. In the second step, the excited Bloch electrons will have a probability to travel to the surface of the material. Once the electrons reach the surface of the material, in the third step, the electrons will escape into the vacuum. + +\item[{\bf --}] \verb#One step photoemission model# : The one step model final state in this work is described as + +\begin{equation} +\psi_{j}{(\bf{r})} = e^{i \bf{k}\bf{r}}e^{-\frac{z \cdot sin (1-\theta (i,j,\bf{k}))}{\lambda(\omega) }} + \label{1_final_electron_wave} +\end{equation} + +where $\lambda(\omega)$ is the electrons scattering length and $sin (1-\theta (i,j,\bf{k}))$ considers the scattering length increase with emission angles away from the surface normal. +\end{itemize} + +\subsection{Atomic projection} +\label{subsec:atomicproj} + +It is possible to project the energy bands of a periodic solid onto localised atom centred orbitals, and therefore to define atomic contributions to the excitation. This is particularly convenient as it allows to explicitly calculate the contributions from excitation in each sub-surface layer. The contribution of each atomic layer that composed the slab can be performed by projecting the delocalised Bloch functions onto localised representations such as atomic orbitals (AO) or Wannier functions. CASTEP calculates this projection $W(i, j,\bf{k}, \mu,s)$ as + +\begin{equation} +W(i, j,\bf{k}, \mu,s) =\sum_{\nu} T^{*}_{\mu ij,s}({\bf{k}}) T_{\mu ij,s}({\bf{k}}) S_{\nu \mu}(\bf{k})^{-1} +\label{weights} +\end{equation} + +where $T_{\mu ij,s}({\bf k}) = \left \langle \Psi_{ij,s}({\bf k}) \mid \phi_{\mu}({\bf k}) \right \rangle$ are the overlap matrices between linear combination of atomic orbitals (LCAO) basis $\phi_{\mu}({\bf k})$ and plane wave state $\Psi_{ij,s}({\bf k})$, and $S_{\nu \mu}({\bf k}) = \left \langle \phi_{\nu}({\bf k}) \mid \phi_{\mu}({\bf k}) \right \rangle$ are the overlap matrices of the LCAO basis. + +\subsection{Temperature} + +The original formulation of the Kohn-Sham DFT describes a system of interacting particles in an external potential at zero temperature. Later, Mermin extended this formalism for a finite temperature $T>0$. In the current implementation, the finite temperature formalism of Mermin is adopted by introducing a Fermi-Dirac distribution in which the state occupancy is + +\begin{equation} +n(i,{\bf{k}},T,s) = \frac{1}{e^{(E_{F}-E_i ({\bf{k}},s))/k_BT}+1} + \label{Fermi_dirac} +\end{equation} + +where $E_F$ is the Fermi energy and $k_B$ is the Boltzmann constant. + +\subsection{Light decay} + +The intensity of the light at each atom $\mu$ of the surface, expressed as + +\begin{equation} +I(\omega,\mu) = I(\omega, \mu-1)e^{-\alpha(\omega,\mu)t(\mu)}-R(\omega,\mu) + \label{Intensity} +\end{equation} + +where $\alpha(\omega,\mu)$ is the absorption coefficient within each layer, $t(\mu)$ is the length of the light path and $R(\omega,\mu)$ is the reflective coefficient of the surface. The calculation of the optical characteristics is analogous to the equations in Section \ref{subsec:opticprops}, but the contributions from each layer is calculated by weighting the electronic structure by the weights $W$ from Section \ref{subsec:opticprops}. + +\subsection{Electron transport} +Determining absorption in each sub-surface layer requires the use of an explicit electron transport model for each of the layers. In the current implementation, a simple model of the inelastic scattering rate is used for the electron transport in the three step model and the escape probability of a free electron as it travels through a material in the one step model. The inelastic mean free path theory explains that electrons can only travel a certain average distance without suffering an inelastic scattering event. The assumption that once an electron suffers an inelastic scattering event the electron will be reabsorbed is adopted in this work, resulting in an escape function for the $i \rightarrow j$ excitation as a function of the escape depth; + +\begin{equation} +esc(\omega,i,j,{\bf{k}},\mu,s) = e^{-\frac{d(\mu)sin(1-\theta(i,j,{\bf{k}},s))}{\lambda(\omega)}} + \label{IMFP} +\end{equation} + +The angle $\theta(i,j,\bf{k})$ indicates that electrons that travels with a higher angle with respect to the surface normal travels a longer distance inside the material. When passing the potential "step" at the surface it is assumed that the electron's transverse momentum is conserved, while the longitudinal momentum is reduced by the work function barrier. Therefore two sets of angles must be calculated for within the material ($\theta_{int}$) and after passing the surface ($\theta_{ext}$). These angles are calculated as + +\begin{equation} +\begin{split} +\theta_{int}{(i,j, {\bf{k}},s)} &= acos \frac{E_\parallel(i,{\bf{k}},s)}{E_K(j,{\bf{k}},s)+W}\\ +\theta_{ext}{(i,j, {\bf{k}},s)} &= acos \frac{E_\parallel(i,{\bf{k}},s)}{E_K(j,{\bf{k}},s)} +\end{split} +\label{theta} +\end{equation} + +where $E_\parallel(i,\bf{k})$ is the transverse energy, $E_K(j,\bf{k})$ is the final state kinetic energy and $W$ is the work function. The angle $\theta_{ext}$ is used to determine if emission is possible under the chosen conditions, while $\theta_{int}$ is used to model the electron's propagation distance. + +\subsection{Transverse momentum conservation} + +The momentum of photons can be considered as negligible compared to the momentum of the surface electrons and therefore, the electron momentum is conserved upon excitation. In addition, since electrons can only travel very short distances inside a material, photoemission is considered as a surface phenomenon. At the surface of a crystal, the periodic transverse symmetry perpendicular to the surface is broken and so the pseudo momentum perpendicular to the surface is not a conserved quantity. The parallel momentum conservation is described by + +\begin{equation} +\Theta'({\bf{k}}_\perp) +\begin{cases} + 1, & {\bf{k}}_\perp(i,j,s) \geq 0 \\ + \delta((E_v - E(j,{\bf{k}}),s),& {\bf{k}}_\perp(i,j,s) < 0 +\end{cases} + \label{eq:Heaviside} +\end{equation} + +where $E_v$ is the vacuum level and + +\begin{equation} +k_{\perp}(i,j,{\bf{k}},s) = \frac{2m}{\hbar^2}(E(j,{\bf{k}},s)-E_v)- {\bf{k}_{\parallel}}(i,\bf{k},s)^2 + \label{E_perp} +\end{equation} + +Here ${\bf{k}_{\parallel}}(i,{\bf{k}},s)$ is the electron parallel momentum inside the crystal. + +$\Theta'$ is a modified version of the Heavyside step function $\Theta$ in which $0$ is replaced by a Dirac delta function $\delta(E_v - E_f)$ evaluated with a Gaussian function is included to account for finite temperature broadening of electrons that do not strictly fulfil the parallel momentum conservation. + +\begin{equation} + \delta(E_v - E(j,{\bf{k}},s)) = \frac{1}{\sigma \sqrt{2\pi}}exp \left (-\frac{1}{2}\frac{E_v - E(j,{\bf{k}},s)}{\sigma^2}\right ) + \label{eq:Gaussian_vac} +\end{equation} + +where the width $\sigma$ can be used to approach external parameters such as the electron temperature. + +\subsection{Emission from the surface} +In the three step model the final step considers the transmission across the surface into vacuum. The approach in the OptaDOS photoemission module is based on S. Hüfner, in Advanced Texts in Physics, Springer Berlin, Heidelberg, 3 edn., 2003, ch. 6, pp. 349-357. + +To approximate the probability of this occuring, one can represent the propagating electron using a set of plane waves. The final bands in the three step model are bloch bands, so they can be represented as +\begin{equation} + \psi_f(\mathbf{k}) = \sum_G u_f(\mathbf{k},\mathbf{G})e^{i(\mathbf{k}+\mathbf{G})\cdot\mathbf{r}} +\end{equation} +where $u_f$ are the plane wave coefficients, $\mathbf{G}$ are the reciprocal lattice vectors, $\mathbf{k}$ is the electron momentum, and $\mathbf{r}$ is the position vector. Each of these components is able to match onto an equal component on the other side of the surface. Since the the transverse momentum is conserved, all the components with the same $\mathbf{k_{||}+G_{||}}$ must be treated together. Thus the total transmission probability can be approximated as + +\begin{equation} + \left|T(E_f,\mathbf{k_{||}})\right|^2 = \left|t(E_f,\mathbf{k_{||}})\right|^2 \left| \sum_{(k+G)_\perp>0}u_f(\mathbf{G},\mathbf{k}) \right|^2 +\end{equation} + +where $\left|t(E_f,\mathbf{k_{||}})\right|^2$ represents the transmission probability for the electron in general and the sum $\sum_{(k+G)_\perp>0}$ is the contribution from all the plane wave components propagating towards the surface. The factor $\left|t(E_f,\mathbf{k_{||}})\right|^2$ is already included in Equation \eqref{eq:Heaviside}, so only the second factor is explicitly calculated in CASTEP and supplied to OptaDOS in a {\tt *.tmprob\_bin} file. Thus we can define + +\begin{equation} + T(E_f,\mathbf{k_{||}}) = \left| \sum_{(k+G)_\perp>0}u_f(\mathbf{G},\mathbf{k}) \right|^2 + \label{eq:transmit_prob} +\end{equation} + +\subsection{Field emission} +\label{subsec:fieldemission} + +In applications such as the generation of free electrons for particle accelerators, an external electric field is commonly used to increase the photocathode's efficienccy for a given light energy. The effect of this external electric field is included using an approximation based on the Fowler-Nordheim (FN) theory of field emission. The external electric field is assumed to be both uniform and to only modify the vacuum potential barrier, the electron distribution is in thermodynamic equilibrium and obeys Fermi-Dirac statistics and the emission surface is flat and planar with a constant uniform local work function. The barrier height is lowered due to the presence of the electric field. This lowering is calculated as +\begin{equation} +W_{eff} = W - \sqrt{\frac{e^3 F}{4 \pi \varepsilon_0}} +\end{equation} +where $W$ is the user supplied work function, $F$ is the electric field strength in \nicefrac{V}{m} and $\epsilon_0$ is the vacuum permittivity. +The vacuum potential in the FN theory in this current implementation is described using a Schottky-Nordheim barrier $M$ defined as + +\begin{equation} +M = \phi - eFz - \frac{e^2}{16 \pi \epsilon_0 z} +\label{SN_barrier} +\end{equation} + +where $e$ is the electron charge, $\epsilon_0$ is the vacuum permittivity, $\phi$ is the work function barrier, $F$ is the external electric field and $z$ is the distance from the surface. The current implementation follows the arguments put forward in an article by Forbes \cite{Forbes2007} to calculate the transmission probability across the modified barrier. \\ The transmission probability $D$ is calculated as +\begin{equation} +D \approx exp[-G] +\end{equation} +which assumes that the so-called "JWKB exponent" $G$ is sufficiently large that $exp[-G] \ll 1$. $G$ is generally defined as +\begin{equation} + G \equiv g_e \int_{z_1}^{z_2} M^{\frac{1}{2}}dz~~\text{with}~~g_e=\frac{2(2 m_e)^{1/2}}{\hbar} +\end{equation} +where the integral is over the range with $M>0$, i.e. $z_1$ and $z_2$, $m_e$ is the electron mass and $\hbar$ is reduced Planck's constant.\cite{Forbes2007} The integral boundaries are calculated as turning points of M by using +\begin{equation} +z_{2,1} = \frac{\phi \pm \sqrt{\phi^2-\frac{e^3F}{4\pi\varepsilon_0}}}{2eF} +\end{equation} +where $\phi$ is the barrier height of the electron in $J$, $e$ is the electron charge in $C$, $F$ is the electric field in $V/m$, and $\varepsilon_0$ is the vacuum permittivity in . The numerical integration for each band's is performed using a recursive bisection method, where each segment's contribution is approximated using Simpson's rule. + +\subsection{Projected, bulk and total quantum efficiency and mean transverse energy} +\label{subsec:QE_MTE} + +For the three step model the QE can be thus defined by the following. By considering Fermi's Golden rule (Eq.~\ref{fermi_golden_rule}) for the excitation probability, the projection onto atomic orbitals (Eq.~\ref{weights}), temperature effects on the electronic population (Eq.~\ref{Fermi_dirac}), light decay (Eq.~\ref{Intensity}), electron scattering effects (Eq.~\ref{IMFP}), the momentum conservation rules (Eq.~\ref{eq:Heaviside}), and the probability for transmission across the surface (Eq.~\ref{eq:transmit_prob}), the QE in this model is computed as + +\begin{multline} +QE{(\omega, {\bf{k}},\mu, T, s)}= \frac{1}{A}\sum_{i,j,s} \Gamma_{i \rightarrow j} W( i,j,{\bf{k}},\mu,s)~n(i,T,s) (1-n(j,T,s))~I(\omega,\mu) \\ +esc(\omega,f,{\bf{k}},\mu,s)\Theta({\bf{k}}_\perp) T(E_f,\mathbf{k_{||}}) (1+D(j,s)) + \label{eq:3step_projected_qe_equation} +\end{multline} + +where $A$ is the surface area of the simulation cell, $i$ and $j$ are the initial and final band respectively and $s$ is the spin channel. For the one step model the amount of factors is slightly reduced and thus the QE is calculated as +\begin{multline} +QE{(\omega, {\bf{k}},\mu, T, s)}= \frac{1}{A}\sum_{i,j,s} \Gamma_{i \rightarrow j} W( i,j,{\bf{k}},\mu,s) n(i,T,s) I(\omega,\mu) \\ +esc(\omega,f,{\bf{k}},\mu,s)\Theta({\bf{k}}_\perp) (1+D(i,s)) + \label{eq:1step_projected_qe_equation} +\end{multline} + +The atomic weighting of the contributions of the atomic sites allows the projected quantum efficiency to be defined as; + +\begin{equation} +QE{(\omega ,\mu, T)}= \int_{BZ} QE{(\omega, {\bf{k}},\mu, T)}\frac{d{\bf{k}}}{8\pi^3} + \label{projected_qe_integral} +\end{equation} + +The accuracy of the computed surface photoemission can be limited by the computational resources. First principle simulations of surfaces are typically performed in using the slab model. In this model, a 2D periodic slab of material of finite thickness in the third dimension (a periodic "slab") separated from the repetitive images by a vacuum region is used to model a semi-infinite surface. The properties of the surface simulated using the slab model usually converges quickly with respect to the slab thickness, so only a small, finite number of atomic layers is required. Sun and Ceder developed an efficient scheme for the creation and convergence of surface slabs that was able to converge the surface energy with slabs as thin as seven atomic layers. However, photoemitted electrons can be emitted from layers deeper inside the material, in the orders of nanometres (tens to hundreds of atomic layers). + +Since the electronic properties of the slab in a suitable construction of a surface converges with respect to the slab thickness for a small finite number of atomic layers, the centre of the slab approximates bulk conditions. It is therefore possible to compute the photoemission efficiently from layers many nanometres from the surface by replicating bulk layers to simulate the photoemission from a slab model of arbitrary thickness. In the current implementation, the contribution of the deeper atomic layers to the photoemission process is approximated by the repetition of the atomic layer at the centre of the slab. The QE contribution of the bulk states is expressed as + +\begin{equation} +QE_{bulk}(\omega,T) = \sum^{\tau}_{\mu = N} QE(\omega,\mu,T) + \label{QE_bulk} +\end{equation} + +where $N$ is the index of the atomic layer at the centre of the slab and + +\begin{equation} +\tau = \frac{n_{IMFP}~\lambda}{d(N)} + \label{QE_bulk_tau} +\end{equation} + +defines the maximum number of layers to consider as a multiple of the IMFP value supplied by the user. Here $\lambda$ is the IMFP value, $n_{IMFP}$ is an integer to determine the cutoff distance for the bulk slab approximation as a multiple of $\lambda$ (default~=~10), and $d(N)$ is the thickness of the slab layer. + +The total quantum efficiency $QE_{tot}{( \omega, T)}$ is the sum of the explicitly computed $N$ surface layers and the bulk contribution + +\begin{equation} +QE_{tot}( \omega , T)= \sum_{\mu}^N QE{( \omega ,\mu, T)} + QE_{bulk}(\omega,T) + \label{total_qe} +\end{equation} + +The mean transverse energy + +\begin{equation} +MTE(\omega, T) =\int_{BZ} \frac{\sum_{\mu}^N{QE(\omega,{\bf{k}},\mu, T)}\frac{\hbar^2}{m_e}\bf{k_{\parallel}}^2}{QE_{tot}( \omega , T)} \frac{d{\bf{k}}}{8\pi^3} + \label{mean_te} +\end{equation} +is the sum of the QE contribution at each atomic site times the transverse energy of a particular $\bf{k}$ point, normalized to the total quantum efficiency integrated over the Brillouin zone (BZ). This could also be described as a weighted sum for the contributions across all the $\mathbf{k}$ points. + +\subsection{Transverse momentum for supercell geometries} +When using $\mathbf{k}$ points to calculate the electron's transverse momentum a problem arises when calculating the electronic structure of supercell (SC) structures. With a SC, a phenomenon generally called "band folding" occurs. This means, that the bands start being "folded" towards the $\Gamma$ point at the center of the BZ. More specifically a band present at the PC zone boundary is "folded" onto the $\Gamma$ point. If one now calculates the transverse momentum associated with that band using just the $\mathbf{k}$ point's one gets unsurprisingly 0, rather than \nicefrac{$\pi$}{\bf{a}}.\\ +Since that transverse momentum has an important role in deciding if an emission is allowed, this means, that this specific emission is now possible at much lower photon energies. In addition the transverse energy distribution is also reduced, here to 0 specifically. These two differences are present for all "folded" bands and in total show the effect of a much higher QE value and lower MTE value when comparing the PC and SC geometries.\\ + +One can, however, recover the original transverse momentum. For this each of the $\mathbf{k}$ points is expanded into a grid of $\mathbf{k_{x,y} + G_{x,y}}$ points, where $\mathbf{G_{x,y}}$ are the reciprocal cell's $x$ and $y$ vectors. The grid's coordinates in \nicefrac{1}{\AA} are calculated by +\begin{align} + c_x(\mathbf{k_x + G_x}) &= \mathbf{k_x + \alpha \cdot G_x(x) + \beta \cdot G_y (x)}\\ + c_y(\mathbf{k_y + G_y}) &= \mathbf{k_y + \alpha \cdot G_x(y) + \beta \cdot G_y (y)} +\end{align} +where $\mathbf{k}$ is in cartesian coordinates and +\begin{align*} +[\alpha] = \{x \in \mathbb{Z} \ &| -\alpha_{max} \leq x \leq \alpha_{max} \} \\ +[\beta] = \{x \in \mathbb{Z} \ &| -\beta_{max} \leq x \leq \beta_{max} \}. +\end{align*} +The values of $\alpha_{max}$ and $\beta_{max}$ are chosen, so that $|c_x| < 3.8 $ \nicefrac{1}{\AA} and $|c_y| < 3.8 $ \nicefrac{1}{\AA} to limit the number of grid points. The value on each of the grid points is calculated by summing up the $u_f$ coefficients for the $z$ direction as +\begin{equation} + w_{gk}(\mathbf{k_{x,y} + G_{x,y}}) = \sum_{G_z} \left| u_f(\mathbf{G},\mathbf{k_{x,y}}) \right|^2 +\end{equation} +where $u_f$ are the plane wave basis coefficients. The $c_{x,y}$ and $w_{gk}$ values are read from a {\tt *.gkgrid\_bin} file. The calculation of QE and MTE values is performed analogous to Section \ref{subsec:QE_MTE} for each of the grid points with $c_{x,y}$ replacing $\mathbf{k_{||}}$. \chapter{Getting Started}\label{chap:getting_started} \section{Installation} @@ -427,7 +726,7 @@ \section{Installation} The following are no longer supported but are provided for legacy systems: \begin{itemize} -\item[{\bf --}] \verb#g95# +\item[{\bf --}] \verb#g95# \item[{\bf --}] \verb#pathscale# \item[{\bf --}] \verb#sun# \end{itemize} @@ -482,6 +781,130 @@ \chapter{Structure of the Program} \label{sec:structure} The functional modules perform the higher-level data operations and generate output. % +\begin{figure} +\centering +\begin{tikzpicture}[ + font=\ttfamily, + module/.style={ + draw=black!55, + line width=0.3pt, + rounded corners=2.5pt, + fill=white!85, + minimum height=8mm, + minimum width=16mm, + inner xsep=6pt, + inner ysep=2pt, + align=center + }, + dep/.style={ + draw=black, + line width=0.35pt + }, + panel/.style={ + draw=black!70, + line width=0.5pt, + fill=none + }, + sectiontitle/.style={ + font=\ttfamily\large, + anchor=north east + } +] + +% ========================================================= +% Panel sizes and vertical placement +% ========================================================= +% All panels use local coordinates: +% width = 14 +% heights: +% Functional = 5.0 +% Structural = 3.6 +% Utility = 2.0 +% Low Level = 3.0 + +% --------------------------------------------------------- +% Functional scope +% --------------------------------------------------------- +\begin{scope}[shift={(0,9.2)}] + \draw[panel] (0,0) rectangle (14,5.0); + \node[sectiontitle] at (13.7,4.7) {Functional}; + + \node[module] (optados) at (7.0,4.4) {optados}; + + \node[module, minimum width=2.0cm] (dos) at (1.1,2.5) {dos}; + \node[module, minimum width=2.0cm] (pdos) at (3.45,2.5) {pdos}; + \node[module, minimum width=2.0cm] (core) at (5.75,2.5) {core}; + \node[module, minimum width=2.0cm] (photo) at (8.05,2.5) {photo}; + \node[module, minimum width=2.0cm] (jdos) at (10.35,2.5) {jdos}; + \node[module, minimum width=2.2cm] (optics) at (12.8,2.5) {optics}; + + \node[module, minimum width=2.8cm] (dosutils) at (4.5,0.6) {dos\_utils}; + \node[module, minimum width=3.0cm] (jdosutils) at (10.6,0.9) {jdos\_utils}; + + \draw[dep] (optados.south west) -- (dos.north); + \draw[dep] (optados.south) -- (pdos.north); + \draw[dep] (optados.south) -- (core.north); + \draw[dep] (optados.south) -- (jdos.north); + \draw[dep] (optados.south east) -- (optics.north); + \draw[dep] (optados.south) -- (photo.north); + + \draw[dep] (dos.south) -- (dosutils.north west); + \draw[dep] (pdos.south) -- (dosutils.north); + \draw[dep] (core.south) -- (dosutils.north); + \draw[dep] (photo.south) -- (dosutils.north east); + + \draw[dep] (jdos.south) -- (jdosutils.north); + \draw[dep] (optics.south) -- (jdosutils.north east); + \draw[dep] (photo.south) -- (jdosutils.north west); + + \draw[dep] (dosutils.east) -- (jdosutils.west); +\end{scope} + +% --------------------------------------------------------- +% Structural scope +% --------------------------------------------------------- +\begin{scope}[shift={(0,5.3)}] + \draw[panel] (0,0) rectangle (14,3.6); + \node[sectiontitle] at (13.7,3.35) {Structural}; + + \node[module, minimum width=4.0cm] (electronic) at (2.7,2.7) {electronic}; + \node[module, minimum width=4.2cm] (parameters) at (7.1,1.6) {parameters}; + \node[module, minimum width=2.8cm] (cell) at (11.8,0.6) {cell}; + + \draw[dep] (electronic.south east) -- (parameters.north west); + \draw[dep] (parameters.south east) -- (cell.north west); +\end{scope} + +% --------------------------------------------------------- +% Utility scope +% --------------------------------------------------------- +\begin{scope}[shift={(0,3)}] + \draw[panel] (0,0) rectangle (14,2.0); + \node[sectiontitle] at (13.7,1.75) {Utility}; + + \node[module, minimum width=2.9cm] (algorithms) at (4.2,0.8) {algorithms}; + \node[module, minimum width=3.9cm] (xmgraceutils) at (8.6,0.8) {xmgrace\_utils}; +\end{scope} + +% --------------------------------------------------------- +% Low Level scope +% --------------------------------------------------------- +\begin{scope}[shift={(0,0)}] + \draw[panel] (0,0) rectangle (14,2.8); + \node[sectiontitle] at (13.7,2.55) {Low Level}; + + \node[module, minimum width=2.3cm] (io) at (2.1,2.2) {io}; + \node[module, minimum width=2.4cm] (comms) at (7,1.4) {comms}; + \node[module, minimum width=2.9cm] (constants) at (11.8,0.6) {constants}; + + \draw[dep] (io.east) -- (comms.west); + \draw[dep] (comms.east) -- (constants.west); +\end{scope} +\end{tikzpicture} +\caption{Schematic structure of the program} +\label{fig:prog_structure} +\end{figure} + A description of the purpose of each module is given below. @@ -500,18 +923,108 @@ \chapter{Structure of the Program} \label{sec:structure} \item \texttt{optados}: main program \item \texttt{optics}: calculate dielectric function then generate optical properties \item \texttt{parameters}: read, store and check input file parameters +\item \texttt{photoemission}: perform a photoemission characteristics calculation \item \texttt{pdos}: perform PDOS calculation \item \texttt{pdis}: perform a projected dispersion calculation \item \texttt{projection\_utils}: routines for reading and writing projectors \item \texttt{xmgrace\_utils}: routines to write out data in xmgr format \end{itemize} -\begin{figure} -\begin{center} -\includegraphics*[width=100mm]{./images/block_diag.eps} -\caption{Schematic structure of the program} \label{fig:prog_structure} -\end{center} -\end{figure} +% \begin{figure} +% \begin{center} +% \includegraphics*[width=100mm]{./images/block_diag.eps} +% \caption{Schematic structure of the program} \label{fig:prog_structure} +% \end{center} +% \end{figure} + +\section{Structure of the Photoemission module} \label{sec:photostructure} +\begin{itemize} +\item {\bf analyse\_geometry}: this subroutine identifies which atoms +belong to each layer and which is the maximum one to include in the calculations (half slab). +It contains: + \begin{itemize} + \item a sorting algorithm to get an ordering by the atom's z coordinate + \item an algorithm to calculate the center of the slab and define a set of equally spaced boxes representing layers within the slab + \item identification of the maximum layer to use for the calculation + \item identification of the maximum atom to use for the calculation + \item identification of the number of atoms in each of the layers + \end{itemize} + +\item {\bf calc\_band\_info}: this subroutine checks that the supplied band energies are sorted in ascending order, as that is essential in the later stages of the calculation. The included steps are: +\begin{itemize} + \item check that the band energies are in ascending order at every k-point + \item save the index for the first unoccupied band at every k-point +\end{itemize} + +\item {\bf calc\_photon\_energies}: this subroutine allows the photoemission module to calculate the photoemission and other characteristics for a number of photon energies in a single run. It calculates the number of steps to take during the run and sets all the necessary variables to properly initalise arrays later. + +\item {\bf make\_pdos\_weights\_atoms}: this subroutine calculates the +PDOS on atoms by summing the orbital contributions for a certain atom. It is taken from the {\it pdos\_merge} subroutine of +pdos.F90, but only the sum over atoms is included. +It contains: + \begin{itemize} + \item the sum of the orbital contribution of the same atom + \item the sum of all atomic contribution at fixed {\bf k} +and band indices. + \end{itemize} + +\item {\bf calc\_photo\_optics}: this subroutine calculates the optical properties of the system using the following steps: +\begin{itemize} + \item calculate the optical weights using {\bf od\_optics : make\_weights } For the photoemission calculation, the optics\_geom can be + \begin{itemize} + \item {\bf polarized}: the three indices specify the + vector of oscillation for the incoming radiation's electric field; + \item {\bf unpolarized}: the three indices define a + plane perpendicular to the direction + of the light propagation. See Section \ref{sec:opticsparams} for further details. + \end{itemize} + Full dielectric tensor calculation is not implemented for photoemission calculations. + \item weight the \emph{ optical weights } using the \emph{ pdos\_weights\_atoms } + \item calculate the atom projected joint density of states (jDOS) for each of the atoms using {\bf jdos\_utils\_calculate} + \item calculate the imaginary part of the dielectric function $\epsilon_2$ using {\bf od\_optics : \\ calc\_epsilon\_2 } + \item calculate the real part of the dielectric function $\epsilon_1$ with the Kramers-Kronig relations using {\bf od\_optics : calc\_epsilon\_1} + \item calculate the refractive index $n$ of each atom using {\bf od\_optics : calc\_refract} + \item calculate the absorption coefficient $A$ of each atom using {\bf od\_optics : calc\_absorp} + \item calculate the reflectivity of each atom using {\bf od\_optics : calc\_reflect} +\end{itemize} + +\item {\bf calc\_absorp\_layer}: this subroutine calculates + the portion of light absorbed by each layer. + If there is only one layer, the thickness is fixed to one. + +\item {\bf effective\_wf}: this subroutine calculates the reduction of the work function in line with the Nordheim-Fowler theory when applying an electric field.\cite{Nordheim1928} + +\item {\bf calc\_field\_emission}: this subroutine uses Nordheim-Fowler barrier theory, to calculate the probability of an electron in a band with a certain energy to tunnel through the reduced barrier height, see \ref{subsec:fieldemission} for the equations + +% (write down the formula to split it +% layer-by-layer). +\item {\bf calc\_angle}: this subroutine calculates the electron's the transverse energy and its photoemission angles theta/phi within the slab and after passing into the vacuum. + +\item {\bf calc\_electron\_esc}: this subroutine calculates the escape length and the probability for the emission of the electron from a each of the layers. The probability is calculated according to the inelastic mean free path (IMFP) theory. The user can supply either a {\bf single IMFP value}, that will be used for the entire material, or a {\bf list of IMFP values} for each layer being calculated. In the second case, a weighted IMFP value is calculated for each layer based on the thickness of each layer and its respective location within the slab. + +\item {\bf bulk\_emission}: Due to computational constraints, the thickness of a slab model cannot be made very high. To account for the lack of bulk like material, that can still contribute to the overall photoemission, the most internal layer is replicated until emitted electrons have a chance of reaching the surface of $< 1 \cdot 10^{-5}$. The contributions from these layers are summed up. + +\item {\bf QE calculation}: Calculates the layer-by-layer QE. + Two options are available: + \begin{itemize} + \item {\bf calc\_three\_step\_model}: Calculates the QE assuming a final Bloch state (conduction band) in the crystal. + \item {\bf calc\_one\_step\_model}: Calculates the QE assuming a final free electron state. + \end{itemize} + +\item {\bf weighted\_mean\_te}: Weights the contribution to the transverse energy of each individual state at a certain k-point according to its QE contribution. + +\item {\bf write\_qe\_data}: this subroutine takes the calculated contributions and MTE and writes it to the output file concisely for the user. + +\item {\bf extra calculations}: A number of options are available. + \begin{itemize} + \item {\bf qe\_tensor}: Write out the contributions of each band for all k-points, spins and atoms. This can be used to study the specific origin of photoemitted electrons, for detailed visualisations and much more. + \item {\bf bindenergy\_curve}: Calculate and write out a {\bf QE vs binding energy} plot. A Gaussian broadening is applied. Additionally, the ranges for emission angles $\theta$ and $\phi$ can be set to allow for comparison with ARPES data, $e.g.$ energy distribution curves (EDC). + \item {\bf binding\_energy\_momentum\_map}: Calculate and write a {\bf binding energy vs transverse energy} map as a matrix with the value of each grid point representing the QE contribution at that point. The contributions are Gaussian broadened and the ranges for emission angles $\theta$ and $\phi$ can be set to allow for comparison with ARPES data. + \item {\bf const\_binding\_energy\_map}: Calculate and write a {\boldmath $p_x$ vs $p_y$} matrix of grid points where the value at each grid point represents the total QE contribution at a specified binding energy. The specified binding energy is w.r.t. $E_F$. + \item {\bf p\_tensor}: Calculate and write a {\boldmath$p_x$,$p_y$,$p_z$} tensor of grid points for electron momenta in $\frac{1}{\text{\AA}}$. Each value at that grid point represents the QE contribution at that specific set of electron momenta. The contributions are Gaussian broadened and the ranges for emission angles $\theta$ and $\phi$ can be set to allow for comparison with ARPES data. + \end{itemize} +\end{itemize} + \chapter{Parameters}\label{chap:parameters} @@ -554,12 +1067,16 @@ \section{General Parameters} \item[{\bf --}] \verb#pdispersion# \item[{\bf --}] \verb#optics# \item[{\bf --}] \verb#core# +\item[{\bf --}] \verb#photoemission# +\item[{\bf --}] \verb#photo_energy_sweep# \item[{\bf --}] \verb#all# \end{itemize} Several tasks can be specified \emph{e.g.} to compute dos and jdos use \verb#task : dos jdos#. However, the \verb#compare_dos# and \verb#compare_jdos# tasks can only be combined with each other, and no additional tasks. \verb#compare_dos# and \verb#compare_jdos# calculate the DOS and JDOS respectively using all broadening schemes. It is good practice to check the quality of the underlying DOS before other tasks are requested. +When setting the task to \verb#photoemission#, a photoemission calculation for a single photon energy is performed. +By choosing \verb#photo_energy_sweep# as range of photon energies can be defined to do a series of photoemission calculations at different photon energies. \subsection[broadening]{\tt character(len=50) :: broadening} @@ -764,6 +1281,7 @@ \section{Projected Dispersion Parameters} been requested). \section{Optics Parameters} +\label{sec:opticsparams} \subsection[optics\_geom]{\tt character(len=20) :: optics\_geom} @@ -857,6 +1375,162 @@ \section{Core-level Parameters} The default value, if \verb#core_LAI_broadening = true#, is 0. +\section{Photoemission Parameters} + +\subsection[photo\_model]{\tt character(len=20) :: photo\_model} + +Set the final state for the photoemitted electrons. + +\begin{itemize} +\item[{\bf --}] \verb#3step# (default) + +Read the matrix elements and calculate the photoemission assuming a conduction band final state in the solid. +\item[{\bf --}] \verb#1step# + +Read the matrix elements and calculate the photoemission assuming a free electron final state. +\item[{\bf --}] \verb#dosds# + +Calculate a DOS dependent emission model based on an extension of the Dowell-Schmerge Model, calculates both individual band contributions and full DOS contributions. Adapted from the model published by Saha, et al.. \cite{Saha2024} +\end{itemize} + +\subsection[photo\_momentum]{\tt character(len=20) :: photo\_momentum} + +Set the way the photoelectron's transverse momentum to the surface is computed. + +\begin{itemize} +\item[{\bf --}] \verb#crystal# (default)\\ Takes the transverse crystal momentum $\mathbf{k_{x,y}}$ to compute the electrons transverse energy. +\item[{\bf --}] \verb#gkgrid# \\ Instead of using a set of crystal momentum \textbf{k} values on a grid, $e.g.$ Monkhorst Pack (MP), each \textbf{k} point is expanded into a set of grid points. This grid is centered on each of the crystal momenta $\mathbf{k_{x,y}}$ and expanded using the reciprocal lattice vectors $\mathbf{G_x}$ and $\mathbf{G_y}$. This option allows to get consistent results for both primitive cell (PC) and super cell (SC) slab geometries. When using {\tt crystal}, the QE/MTE values for SC slabs are over/underestimated due to the bands being folded towards the $\Gamma$ point in SC geometries. +\end{itemize} + +\subsection[photon\_energy]{\tt real(kind=dp) :: photo\_photon\_energy} +Sets the photon energy at which the photoemission characteristics are calculated. If {\tt task = photoemission}, photo\_photon\_energy has to be set. If {\tt task = photo\_energy\_sweep}, this value {\bf must not} be set, otherwise OptaDOS will give an error message and terminate. + +There is no default value + +\subsection[photo\_photon\_min]{\tt real(kind=dp) :: photo\_photon\_min} +If {\tt task = photo\_energy\_sweep} this represents the initial energy of the photon energy sweep. The photon energy will be increased for each step by the value of {\tt jdos\_spacing}. + +\subsection[photo\_photon\_max]{\tt real(kind=dp) :: photo\_photon\_max} +If {\tt task = photo\_energy\_sweep} this represents the final energy of the photon energy sweep. The photon energy will be increased for each step by the value of {\tt jdos\_spacing} up to and including {\tt photo\_photon\_max}. + +{\bf ATTENTION} : If setting photo\_photon\_min/max the difference between them has to be an integer multiple (including 0) of {\tt jdos\_spacing}, otherwise OptaDOS will give an error message and terminate. + +\subsection[photo\_slab\_min]{\tt real(kind=dp) :: photo\_slab\_min} +Sets the assumed lower boundary of the material's slab in case only the upper and lower limit are given. This value is used to calculate the slab's volume and center. It should be the same distance from the assumed center of the material slab to ensure the slab's center can be reliably found by OptaDOS. This needs to be determined/estimated by the user and could for example be the coordinate of the atom with the lowest z-coordinate plus that atom's vdW-radius. + +There is no default value + +\subsection[photo\_slab\_max]{\tt real(kind=dp) :: photo\_slab\_max} +Sets the assumed upper boundary of the material's slab in case only the upper and lower limit are given. This value is used to calculate the slab's volume and center. It should be the same distance from the assumed center of the material slab to ensure the slab's center can be reliably found by OptaDOS. This needs to be determined/estimated by the user and could for example be the coordinate of the atom with the highest z-coordinate plus that atom's vdW-radius. + +There is no default value + +\subsection[photo\_slab\_middle]{\tt real(kind=dp) :: photo\_slab\_middle} +Sets the assumed middle of the slab in the case that the layer boundaries are determined by the user input. When this is set, {\tt photo\_slab\_min} and {\tt photo\_slab\_max} \textbf{cannot} be set and {\tt photo\_layers\_tops} \textbf{must} be set. This value is used to calculate the height of the innermost layer with the last value in the vector of {\tt photo\_layers\_tops}. + +There is no default value + +\subsection[photo\_layers\_tops]{\tt real(kind=dp) :: photo\_layers\_tops(\#layers)} + +This vector sets the assumed top $z$-coordinate for the layers going from the surface towards the middle. Split each value by a space. The first value is inferred to be the slab boundary and each layer that the user wants to include in the calculation needs to be represented in the vector. This makes it possible to calculate the layer heights, layer volumes and atoms in a layer. Some more user input is needed than if {\tt photo\_slab\_min} and {\tt photo\_slab\_max} were set, but there are way less assumptions by the program. + +There is no default value + +\subsection[photo\_work\_function]{\tt real(kind=dp) :: photo\_work\_function} + +Sets the assumed work function for the calculation. This needs to be determined/estimated by the user. + +There is no default value + +\subsection[photo\_bulk\_cutoff]{\tt real(kind=dp) :: photo\_bulk\_cutoff} +Sets the multiple of the IMFPs after which to terminate the bulk approximation. The number of layers in the bulk approximation depends on the value(s) set in {\tt photo\_imfp\_value}. + +The default value is 10.0 + +\subsection[photo\_elec\_field]{\tt real(kind=dp) :: photo\_elec\_field} + +Sets the external electric field in \nicefrac{V}{m}. + +The default value is 0.0 \nicefrac{V}{m} + +\subsection[photo\_imfp\_value]{\tt character(len=20) :: photo\_imfp\_model} +\begin{itemize} + \item[{\bf --}] \verb#const# (default) + \item[{\bf --}] \verb#layers# + \item[{\bf --}] \verb#cu_curve# (experimental) +\end{itemize} +This sets the model for how to treat the {\tt photo\_imfp\_value} input. For the {\tt const} option a single value is used for all layers in the slab. For the {\tt layers} option each explicit layer must be given a value. The IMFP value for a specific layer is calculated as a weighted average of all the above layers. The {\tt curve} option is only experimental and calculates an IMFP value based on each electron's excess energy during propagation within the material. The model for the curve was parametrized for Cu and published by Nagy and Echenique. \cite{Nagy2012} + +\subsection[photo\_imfp\_value]{\tt real(kind=dp) :: photo\_imfp\_value(1 or \#layers)} + +Set the inelastic mean free path (IMFP) value(s) in \AA~for the calculation. See {\tt photo\_imfp\_model} for further explanation. When using {\tt layers} the number of values must equal the number of explicit layers being used for the calculation. This is generally \nicefrac{\# slab layers}{2} for an even number of total layers and \nicefrac{\# slab layers}{2} + 1 for an odd number of total layers. In case the user gives the layer boundaries, the number of layers determined, has to match the number of layers given in {\tt photo\_layers\_tops}. + +There is no default value and the parameter must be set for all calculations. + +\subsection[photo\_temperature]{\tt real(kind=dp) :: photo\_temperature} + +Sets the assumed temperature during the calculation in Kelvin. The occupation of bands is smeared using a Fermi-Dirac distribution with this temperature value. + +The default value is 298 K + +\subsection[write\_photo\_output]{\tt character(len=80) :: photo\_output} +\begin{itemize} +\item[{\bf --}] \verb#off# (default)\\ \\ +No extra output is written. +\item[{\bf --}] \verb#qe_tensor#\\ \\ +Write out the contributions of each band for all k-points, spins and atoms. This can be used to study the specific origin of photoemitted electrons, for detailed visualisations and much more. +\item[{\bf --}] \verb#bindenergy_curve#\\ \\ +Calculate and write out a \textit{QE} vs \textit{binding energy} curve. A Gaussian broadening of width {\tt photo\_bindenergy\_broadening} is applied. The energy bin width $= 0.001$ eV. The considered emission angle ranges are limited by the values for the min/max values $\theta$ and $\phi$ set to allow for comparison with ARPES data, $e.g.$ energy distribution curves (EDC). +\item[{\bf --}] \verb#ekin_ptrans_map#\\ \\ +Calculate and write a \textit{kinetic energy} vs \textit{transverse momentum} map as a matrix with the value of each grid point representing the QE contribution at that point. The energy bin width $= 0.001$ eV. The transverse momentum bin width is controlled by {\tt photo\_kmat\_bin\_width}. \\ +A Gaussian broadening of width {\tt photo\_bindenergy\_broadening} is applied. The broadening in \textbf{p} has a FWHM of \nicefrac{1}{2} distance between \textbf{k} points, $i.e.$ a half step between MP grid points. The emission angle ranges are limited by the values for the min/max values $\theta$ and $\phi$ set to allow for comparison with ARPES data. +\item[{\bf --}] \verb#const_bindenergy_p_map#\\ \\ +Calculate and write a {\boldmath $p_x$ vs $p_y$} matrix of grid points where the value at each grid point represents the total QE contribution at a constant binding energy across the entire map. The momentum bin width is controlled by {\tt photo\_kmat\_bin\_width}. The binding energy value is set by {\tt photo\_const\_bindenergy\_value} w.r.t. the Fermi energy ($E_F$).\\ +The contributions are Gaussian broadened in energy with a width of {\tt photo\_bindenergy \_broadening}. The broadening in the {\boldmath $p_x$ vs $p_y$} direction has a FWHM of \nicefrac{1}{2} distance between \textbf{k} points, $i.e.$ a half step between MP grid points. +The emission angle ranges are limited by the values for the min/max values $\theta$ and $\phi$ set to allow for comparison with ARPES data. +\item[{\bf --}] \verb#p_tensor#\\ \\ +Calculate and write a {\boldmath$p_x$,$p_y$,$p_z$} tensor of grid points for electron momenta in \nicefrac{1}{\AA}. Each value at that grid point represents the QE contribution at that specific set of electron momenta values. \\The contributions are Gaussian broadened in {\boldmath$p_x$} and {\boldmath$p_y$} with a FWHM of half a step between k grid points, $i.e.$ MP grid points. In the {\boldmath$p_z$} direction the value {\tt photo\_bindenergy \_broadening} is converted to \nicefrac{1}{\AA} to broaden in the {\boldmath$p_z$} direction. The ranges for emission angles $\theta$ and $\phi$ can be set to allow for comparison with ARPES data. +\end{itemize} + +\subsection[photo\_theta\_min]{\tt real(kind=dp) :: photo\_theta\_min} +Sets the lower limit of the polar emission angle $\mathbf{\theta}$ for contributions when calculating angle dependent quantities. See {\tt photo\_output} for examples. + +The default value is $0 \degree$ + +\subsection[photo\_theta\_max]{\tt real(kind=dp) :: photo\_theta\_max} +Sets the lower limit of the polar emission angle $\mathbf{\theta}$ for contributions when calculating angle dependent quantities. See {\tt photo\_output} for examples. + +The default value is $90 \degree$ + +\subsection[photo\_phi\_min]{\tt real(kind=dp) :: photo\_phi\_min} +Sets the lower limit of the azimuthal emission angle $\mathbf{\phi}$ for contributions when calculating angle dependent quantities. See {\tt photo\_output} for examples. + +The default value is $0 \degree$ + +\subsection[photo\_phi\_max]{\tt real(kind=dp) :: photo\_phi\_max} +Sets the lower limit of the azimuthal emission angle $\mathbf{\phi}$ for contributions when calculating angle dependent quantities. See {\tt photo\_output} for examples. + +The default value is $90 \degree$ + +\subsection[photo\_bindenergy\_broadening]{\tt real(kind=dp) :: photo\_bindenergy\_broadening} +Sets the Gaussian broadening width in the energy dimension for {\tt photo\_output}. \\ + +The default value is $0.0257$ eV $ = k_b \cdot 298$ K + +\subsection[photo\_pmat\_bin\_width]{\tt real(kind=dp) :: photo\_pmat\_bin\_width} +Sets the bin width in the momentum dimension for {\tt photo\_output}. + +The default value is $0.005$ \nicefrac{1}{\AA} + +\subsection[photo\_const\_bindenergy\_value]{\tt real(kind=dp) :: photo\_const\_bindenergy\_value} +Sets the binding energy value for the {\tt photo\_output} option {\tt const\_bindenergy\_p\_map} w.r.t the Fermi energy. + +The default value is $0.0$ eV, $i.e.$ $E_F$ + +\subsection[photo\_use\_tmprob]{\tt logical :: photo\_use\_tmprob} +Defines if the probability for transmission across the surface step should be included when calculating the three step model. + +The default value is {\tt True}. This requires a {\tt SEEDNAME.tmprob\_bin} file to be present. \chapter{CASTEP Examples} @@ -1318,13 +1992,13 @@ \section{CORE with Mizoguchi Chemical Shift} \end{verbatim} To run a singlepoint calculation, we want to remove the \verb#CHARGE : +1# that we added in the \verb#.param# file and change the task to \verb#task : singlepoint# so your \verb#NaGe-singlepoint.param# file should look like: \begin{verbatim} -task : singlepoint +task : singlepoint cut_off_energy : 250 eV xc_functional : PBE ! charge : +1 write_checkpoint : None \end{verbatim} -Here we have commented out the line for charge inclusion, and changed the task keyword. Run the \castep\ calculation and compare the ground state total energies of your two different files. You should see that the groundstate energy of -11848.48889250 eV is less than the core hole groundstate energy. +Here we have commented out the line for charge inclusion, and changed the task keyword. Run the \castep\ calculation and compare the ground state total energies of your two different files. You should see that the groundstate energy of -11848.48889250 eV is less than the core hole groundstate energy. \item Now we want to calculate the Mizoguchi chemical shift associated with this difference in energies. To do this, we will use the code located at \verb#tools/miz_chemical_shift#. This code is written in \python\ and you can see the different keywords it takes using the \verb#--help# flag. To calculate the shift for our system we will use the command: \begin{verbatim} ../../tools/miz_chemical_shift -i NaGe -e Ge -s NaGe-singlepoint @@ -1340,6 +2014,180 @@ \section{CORE with Mizoguchi Chemical Shift} Now when we run \optados\ again, the energy scale on the x-axis will be shifted by the amount specified in your input file for \optados\ . This is especially useful when comparing your results to experimental data, as it will allow you to apply a shift to your output from optados into the experimentally relevant energy range. For reference, the known experimental absorption edge for Ge is 11.1031 eV, very close to the shift calculated using the Mizoguchi method. In addition, this is a useful tool when calculating this shift across different core-hole sites in your cell, when your cell has more than one symmetry-inequivalent atom, such that the relative absorption energies of each atom are accounted for. \end{enumerate} +\section{Photoemission} + +This is an example of using photoemission module for calculating the photoemission properties of Cu(100) surface using a 16 atomic layers slab.\\ +\begin{itemize} +\item Input Files +\begin{itemize} +\item \verb#examples/Cu_photo/Cu.cell# - The \castep\ cell file containing information about the simulation cell. +\item \verb#examples/Cu_photo/Cu.param# - The \castep\ parameter file containing information about the parameters for the SCF and spectral calculations. +\item \verb#examples/Cu_photo/Cu.odi# - The \optados\ input file, containing the parameters necessary to run \optados. +\end{itemize} +\end{itemize} + +\begin{enumerate} +%%%% Step 1 %%%%% +\item Perform a \castep\ calculation using the \verb#Cu.cell# and \verb#Cu.param# input files. Slab calculations are time-consuming calculations, a high performing computer should be used. + + \verb#$ castep Cu# + +More help can be found in the tutorials on the \castep\ website \verb#www.castep.org#. + +%%%% Step 2 %%%%% +\item Perform an \optados~calculation. + +\verb#$ optados.x Cu# + +This generates several files: +\begin{itemize} +\item \verb#Cu.odo# -- \optados~general output file. +\item \verb#Cu_bindenergy_curve.dat# -- The Gaussian broadened angle-resolved binding energy spectra raw output data. +\end{itemize} + +%%%% Step 3 %%%%% +\item Open the \verb#Cu.odo# file in a text editor (\emph{$e.g.$} vi or emacs). The relevant \optados~parameters for the optical properties and photoemission are printed. The input file provided creates the following ouput of photoemission parameters: + +\begin{verbatim} ++----------------------- PHOTOEMISSION PARAMETERS ---------------------------+ +| Photoemission Model : 3-Step Model | +| Photoemission Final State : Bloch State | +| *** Including transmission probability across surface *** | +| Photon Energy (eV) : 5.0000 | +| Work Function (eV) : 4.5430 | +| Slab Max Z-Coord. (Ang) : 43.2730 | +| Slab Min Z-Coord. (Ang) : 13.4180 | +| IMFP Constant (Ang) : 5.3000 | +| Bulk cutoff dist. (int. multiple of IMFP) : 10.0 | +| Electric Field Strength (V/m) : 0.0000 | +| Smearing Temperature (K) : 300.00 | +| Transverse Momentum Scheme : crystal | +| Theta - min - (deg) : 0.00 | +| Theta - max - (deg) : 90.00 | +| Phi - min - (deg) : 0.00 | +| Phi - max - (deg) : 90.00 | +| Binding Energy Broad. Width (eV) : 0.0257 | ++----------------------------------------------------------------------------+ +\end{verbatim} + +\begin{verbatim} ++----------------------- Electronic Data ------------------------------------+ +| Number of Bands : 190 | +| Grid size : 27 x 27 x 1 | +| Number of K-points : 105 | +| Spin-Polarised Calculation : False | +| Number of electrons : 176.00 | ++----------------------------------------------------------------------------+ +\end{verbatim} + +By default \optados~calculates the Fermi energy from the supplied bands file and the calculated DOS, but can also be supplied by the user. An exemplary output for the calculated Fermi energy this is as follows: + +\begin{verbatim} ++----------------------------- Fermi Energy Analysis ------------------------+ +| From Adaptive broadening | +| Spin Component : 1 occupation between 175.99388 and 176.00354 <- Occ | +| Fermi energy (Adaptive broadening) : 0.1564 eV <- EfA | ++----------------------------------------------------------------------------+ +| Fermi energy from DOS : 0.1564 eV <- EfD | ++----------------------------------------------------------------------------+ + +\end{verbatim} + +Since we had \verb#efermi : optados#, \optados~sets the internal value of the Fermi level to the one it has derived from the DOS. In a slab model, the top and bottom surfaces are equivalent by symmetry and therefore, only the top half is used for the photoemission calculation. + +\begin{verbatim} ++------------------------------- Atomic Order ------------------------------+ +| Atom | Atom Order | Box/Layer | Atom Z-Coordinate (Ang) | +| Cu 1 1 41.6231471 | +| Cu 2 2 39.8961554 | +| Cu 3 3 38.1122009 | +| Cu 4 4 36.3320172 | +| Cu 5 5 34.5547056 | +| Cu 6 6 32.7843275 | +| Cu 7 7 31.0032436 | +| Cu 8 8 29.2256894 | +| Cu 9 27.4397504 | +| Cu 10 25.6609942 | +| Cu 11 23.8772995 | +| Cu 12 22.1048226 | +| Cu 13 20.3261459 | +| Cu 14 18.5453609 | +| Cu 15 16.7608782 | +| Cu 16 15.0335815 | ++----------------------------------------------------------------------------+ +| Max number of atoms: 8 Total number of boxes: 8 | +| Volume of box for layer selection (Ang^3) : 11.33627 | ++----------------------------------------------------------------------------+ +\end{verbatim} + +The optical properties for each of the explicit layers is calculated, but not explicitly printed. To get more info on timing of each step we can use a higher printing level (iprint = 2). We can set the printing level (iprint = 3) to write out files of the relevant optical properties for each layer. An exemplary output for a box/layer is as follows: +\begin{verbatim} ++------------------------ Starting BOX # 1 of 8 ------------------------+ + ++----------------------------------------------------------------------------+ +|max_band_energy (before correction) : 25.987 <-- JDOS Grid | +| efermi : 0.156 <-- JDOS Grid | +| jdos_max_energy : 25.830 <-- JDOS Grid | +| jdos_nbins : 2583 <-- JDOS Grid | +| jdos_spacing : 0.010 <-- JDOS Grid | +| delta_bins : 0.010 <-- JDOS Grid | ++----------------------------------------------------------------------------+ ++------------------------------ Calculate JDOS ------------------------------+ ++----------------------------------------------------------------------------+ ++ Time to calculate Joint Density of States 1.867 (sec) + ++------------ Using atom_volume = 11.33626961 ------------------------+ +\end{verbatim} + +After calculation of the optical properties for a set of energies, we can start calculating the photoemission characteristics for a specific photon energy. We also calculate an approximation for a bulk like slab of material to extend the explicit surface slab layers. Some information on light intensity and electron escape probability of this extended slab is printed: + +\begin{verbatim} ++---------------------- Bulk Approximation Slab Info ------------------------+ +| Number Bulk layers = 29 | +| Vol. per layer = 11.3363 | +| Total Volume = 328.7518 | ++---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ +| Layer # 1 I_light = 0.517860E+00 P_esc = 0.688302E-01 | +| Layer # 2 I_light = 0.501957E+00 P_esc = 0.491400E-01 | +| Layer # 3 I_light = 0.479013E+00 P_esc = 0.350825E-01 | +| ...... | +| Layer # 27 I_light = 0.144792E-02 P_esc = 0.107853E-04 | +| Layer # 28 I_light = 0.935618E-03 P_esc = 0.769998E-05 | +| Layer # 29 I_light = 0.595220E-03 P_esc = 0.549725E-05 | ++----------------------------------------------------------------------------+ +\end{verbatim} + +Finally the layer QE, total QE and MTE are calculated and printed: + +\begin{verbatim} ++----------------------------------------------------------------------------+ +| Work Function 4.5430 eV Photon Energy 5.0000 eV | +| Effective Work Function 4.5430 eV Electric Field 0.0000 V/m | +| Final State : Bloch State | ++----------------------------------------------------------------------------+ +| Atom | Atom Order | Layer | Quantum Efficiency | +| Cu 1 1 0.1220E-006 | +| Cu 2 2 0.3016E-017 | +| Cu 3 3 0.5586E-008 | +| Cu 4 4 0.9952E-008 | +| Cu 5 5 0.1400E-007 | +| Cu 6 6 0.9265E-008 | +| Cu 7 7 0.4518E-008 | +| Cu 8 8 0.1398E-008 | +| Bulk 0.4176E-007 | +| Total Quantum Efficiency (electrons/photon): 0.2085E-006 | +| Weighted Mean Transverse Energy (eV): 0.3414E-001 | ++----------------------------------------------------------------------------+ +\end{verbatim} + +With debug printing {\tt iprint = 3} many more digits are printed.\\ + +%%%% Step 4 %%%%% + +\item With the option \verb#photo_output : bindenergy_curve# a QE vs binding energy curve, also known as energy distribution curve (EDC) for ARPES experiments will be printed. To visualise this file, use: \verb#xmgrace -nxy Cu_bindenergy_curve.dat#. + +\end{enumerate} + + \chapter{ONETEP Examples} \section{(L)PDOS} \onetep\ outputs an \optados\ compatible \verb@seedname_prefix.bands@ file, and from version 4.2 onwards, a \verb@seedname_prefix.pdos_bin@, \verb@seedname_prefix.dome_bin@ and a \verb@seedname-out.cell@ file. Where \verb@prefix@ may be one of \verb@val@, \verb@cond@ or \verb@joint@. @@ -1384,7 +2232,6 @@ \section{EELS/ELNES} %A paper on PDOS in \onetep\ is in preparation. - \chapter{Frequently Asked Questions} \section{\optados\ crashes complaining that it can't read the @@ -1489,7 +2336,7 @@ \section{\texttt{.bands} file} end do end do \end{verbatim} -%\begin{landscape} +\begin{landscape} \section{\texttt{.ome\_bin} file} The \texttt{.ome\_bin} file is required for adaptive and linear broadening, and for optics calculations. % @@ -1519,6 +2366,8 @@ \section{\texttt{.ome\_bin} file} end do \end{verbatim} %\end{landscape} +\clearpage + %\begin{landscape} \section{\texttt{.pdos\_bin} file} The \texttt{.pdos\_bin} file is required for PDOS calculations. @@ -1548,7 +2397,9 @@ \section{\texttt{.pdos\_bin} file} write(pdos_file) species(1_:num_popn_orb) write(pdos_file) ion(1:num_popn_orb) write(pdos_file) am_channel(1:num_popn_orb) - +\end{verbatim} +\clearpage +\begin{verbatim} do nk=1,num_kpoints write(pdos_file) nk, kpoint_positions(nk,:) do ns = 1,num_spins @@ -1562,8 +2413,8 @@ \section{\texttt{.pdos\_bin} file} \end{verbatim} %\end{landscape} - -\begin{landscape} +\clearpage +% \begin{landscape} \section{\texttt{.elnes\_bin} file} The \texttt{.elnes\_bin} file is required for ELNES calculations. % @@ -1598,6 +2449,116 @@ \section{\texttt{.elnes\_bin} file} end do \end{verbatim} +\section{\texttt{.dome\_bin} file} +The \texttt{.dome\_bin} file contains the first derivative of a band with respect to k. Also known as electron velocity. + +The \texttt{.dome\_bin} file is an unformatted file. +\begin{verbatim} +integer,parameter:: dp=selected_real_kind(15,300) ! Define double precision +real(dp):: file_version=1.0_dp ! File version +character(len=80):: file_header ! File header comment +integer:: num_kpoints ! Number of k-points +integer:: num_spins ! Number of spins +integer:: max_eigenv ! Number of bands included in matrix elements +integer:: num_eigenvalues(1:num_spins) ! Number of eigenvalues per spin channel +real(dp):: band_gradient(max_eigenv,1:3,1:num_kpoints,num_spins)! + +write(gradient_unit) file_version +write(gradient_unit) file_headerphoto_gkgrid + +do ik=1,num_kpoints + do is=1,num_spins + write(gradient_unit) ((band_gradient(ib,i,ik,is),ib=1,num_eigenvalues(is)),i=1,3) + end do +end do +\end{verbatim} + +\clearpage + +\section{\texttt{.fem\_bin} file} +The \texttt{.fem\_bin} file is required for the one step model. +The \texttt{.fem\_bin} file is an unformatted file. +\begin{verbatim} +integer,parameter:: dp=selected_real_kind(15,300) ! Define double precision +real(dp):: file_version=1.0_dp ! File version +character(len=80):: file_header ! File header comment +integer:: num_kpoints ! Number of k-points +integer:: num_spins ! Number of spins +integer:: max_eigenv ! Number of bands included in matrix elements +integer:: num_eigenvalues(1:num_spins) ! Number of eigenvalues per spin channel +! Information on: (num_energy_step, min_e_photon, size_energy_step, +! assumed E_Fermi, assumed E_workfct) +! ATTENTION: E_Fermi must either match the OptaDOS computed E_Fermi or be set to the same value +! ATTENTION: E_workfct must be set to the same value during creation of fem_bin file and photoemission run +real(dp):: fem_energy_info(5) +! FEMs +complex(dp):: foptical_mat(max_eigenv,1:3,1:num_energy_step,1:num_kpoints,num_spins) + +write(fem_unit) file_version +write(fem_unit) file_header +write(fem_unit) fem_energy_info(1:5) + +do ik=1,num_kpoints + do is=1,num_spins + write(fem_unit) (((foptical_mat(ib,i,ne,ik,is),ib=1,num_eigenvalues(is)),& + i=1,3),ne=1,num_energy_step) + end do +end do +\end{verbatim} + +\clearpage + +\section{\texttt{.tmprob\_bin} file} +The \texttt{.tmprob\_bin} file is required for the three step model if {\tt photo\_use\_tmprob} is {\tt True}. +The \texttt{.tmprob\_bin} file is an unformatted file. +\begin{verbatim} +integer,parameter:: dp=selected_real_kind(15,300) ! Define double precision +real(dp):: file_version=1.0_dp ! File version +character(len=80):: file_header ! File header comment +integer:: num_kpoints ! Number of k-points +integer:: num_spins ! Number of spins +integer:: max_eigenv ! Number of bands included in tmprobs +integer:: num_eigenvalues(1:num_spins) ! Number of eigenvalues per spin channel +complex(dp):: transmit_prob(max_eigenv, num_spins,1:num_kpoints)! OMEs + +write(tmprob_unit) file_version +write(tmprob_unit) file_header + +do ik=1,num_kpoints + do is=1,num_spins + write(tmprob_unit) (transmit_prob(ib,is,ik),ib=1,num_eigenvalues(is)) + end do +end do +\end{verbatim} + +\clearpage + +\section{\texttt{.gkgrid\_bin} file} +The \texttt{.gkgrid\_bin} file is required if {\tt photo\_momentum} is set to {\tt gkgrid}. +The \texttt{.gkgrid\_bin} file is an unformatted file. +\begin{verbatim} +integer,parameter:: dp=selected_real_kind(15,300) ! Define double precision +real(dp):: file_version=1.0_dp ! File version +character(len=80):: file_header ! File header comment +integer:: num_kpoints ! Number of k-points +integer:: num_spins ! Number of spins +integer:: max_eigenv ! Number of bands included in tmprobs +integer:: max_gkgrid ! Number of grid points +integer:: num_eigenvalues(1:num_spins) ! Number of eigenvalues per spin channel +complex(dp):: photo_gkgrid(3,max_gkgrid,max_eigenv,num_spins,num_kpoints)! OMEs + +write(gkgrid_unit) file_version +write(gkgrid_unit) file_header + +do ik=1,num_kpoints + do is=1,num_spins + write(gkgrid_unit) (((photo_gkgrid(i,gdx,ib,is,ik),i=1,3),gdx=1,max_gkgrid),& + ib=1,num_eigenvalues(is)) + end do +end do +\end{verbatim} +\clearpage + \end{landscape} \end{appendix} @@ -1605,4 +2566,4 @@ \section{\texttt{.elnes\_bin} file} \end{document} -% LocalWords: odi jdos dos +% LocalWords: odi jdos dos \ No newline at end of file diff --git a/optados/examples/Photoemission/Cu/Cu.cell b/optados/examples/Photoemission/Cu/Cu.cell new file mode 100644 index 00000000..15f1274c --- /dev/null +++ b/optados/examples/Photoemission/Cu/Cu.cell @@ -0,0 +1,30 @@ +%BLOCK LATTICE_CART +2.519427 0.000000 0.000000 +0.000000 2.519427 0.000000 +0.000000 0.000000 56.690974 +%ENDBLOCK LATTICE_CART + +%BLOCK positions_frac + Cu 1.000000000000000 0.000000000000000 0.7342111 + Cu 0.500000000000000 0.500000000000000 0.7037479 + Cu 1.000000000000000 0.000000000000000 0.6722799 + Cu 0.500000000000000 0.500000000000000 0.6408783 + Cu 1.000000000000000 0.000000000000000 0.6095275 + Cu 0.500000000000000 0.500000000000000 0.5782989 + Cu 1.000000000000000 0.000000000000000 0.5468815 + Cu 0.500000000000000 0.500000000000000 0.5155263 + Cu 1.000000000000000 0.000000000000000 0.4840233 + Cu 0.500000000000000 0.500000000000000 0.4526469 + Cu 1.000000000000000 0.000000000000000 0.4211834 + Cu 0.500000000000000 0.500000000000000 0.3899178 + Cu 1.000000000000000 0.000000000000000 0.3585429 + Cu 0.500000000000000 0.500000000000000 0.3271308 + Cu 1.000000000000000 0.000000000000000 0.2956534 + Cu 0.500000000000000 0.500000000000000 0.2651847 +%ENDBLOCK positions_frac + +SYMMETRY_GENERATE +SNAP_TO_SYMMETRY: TRUE +FIX_ALL_CELL: TRUE +KPOINT_MP_GRID: 9 9 1 +SPECTRAL_KPOINT_MP_GRID: 27 27 1 \ No newline at end of file diff --git a/optados/examples/Photoemission/Cu/Cu.odi b/optados/examples/Photoemission/Cu/Cu.odi new file mode 100644 index 00000000..a6eae3f6 --- /dev/null +++ b/optados/examples/Photoemission/Cu/Cu.odi @@ -0,0 +1,23 @@ +task : photoemission +JDOS_SPACING : 0.01 +BROADENING : adaptive +adaptive_smearing : 0.4 +OPTICS_GEOM : unpolar +optics_qdir : 1 1 0 + +photo_model : 3step +photo_photon_energy : 5.0 +# If the task is set to photo_photon_sweep these can be used instead of photo_photon_energy +#photo_photon_min : 4.5 +#photo_photon_max : 8.0 +photo_work_function : 4.54683 +photo_slab_min : 13.41798 +photo_slab_max : 43.27299 +photo_elec_field : 0.00 +photo_imfp_value : 5.3 +photo_momentum : crystal +photo_temperature : 300 +# For photo_momentum = gkgrid this must be set to 49 +photo_gk_max_vectors : 1 + +iprint : 1 \ No newline at end of file diff --git a/optados/examples/Photoemission/Cu/Cu.param b/optados/examples/Photoemission/Cu/Cu.param new file mode 100644 index 00000000..fa99968a --- /dev/null +++ b/optados/examples/Photoemission/Cu/Cu.param @@ -0,0 +1,25 @@ +TASK: SPECTRAL +SPECTRAL_TASK: PHOTOOPTICS +XC_FUNCTIONAL: PBEsol +PERC_EXTRA_BANDS: 50 +ELEC_ENERGY_TOL: 1e-07 eV +MAX_SCF_CYCLES: 1000 +GEOM_MAX_ITER : 100 + +CUT_OFF_ENERGY: 566 eV +MIXING_SCHEME: Pulay +OPT_STRATEGY: Speed +SPIN_POLARIZED: FALSE + +SMEARING_WIDTH: 300.0 K +NUM_DUMP_CYCLES: 0 + +FINE_GRID_SCALE: 3.0 +GRID_SCALE: 2.0 + +IPRINT : 1 + +WRITE_FORMATTED_POTENTIAL : TRUE +WRITE_FORMATTED_DENSITY : TRUE +PDOS_CALCULATE_WEIGHTS : TRUE + diff --git a/optados/ford/project.md b/optados/ford/project.md index f6940b89..6613e664 100644 --- a/optados/ford/project.md +++ b/optados/ford/project.md @@ -11,7 +11,9 @@ sort: permission-alpha source: true coloured_edges: true graph: true +display: public + #private For high quality theoretical DOS, Projected-DOS, Joint-DOS, Optics and core-loss spectroscopy. -A collaboration between the Departments of Materials at the Unvieristies of Birmimgham, Oxford and Cambridge. +A collaboration between the Departments of Materials at the Universities of Birmimgham, Oxford and Cambridge. diff --git a/optados/make.system b/optados/make.system index 06819acd..7447b0a6 100644 --- a/optados/make.system +++ b/optados/make.system @@ -2,7 +2,7 @@ SYSTEM := gfortran # fast / debug -BUILD := debug +BUILD := fast # serial / mpi COMMS_ARCH := serial @@ -17,7 +17,7 @@ PREFIX := $(strip $(PREFIX)) EXE_SUFFIX := .x86_64 #------------------------------------------- -# T H I N G S Y O U M I G H T W A N T +# T H I N G S Y O U M I G H T W A N T # T O F I D D L E W I T H export PYTHON_VER := python3 @@ -34,27 +34,27 @@ endif ifeq ($(SYSTEM), gfortran) F90_SERIAL= gfortran - F90_PARALLEL= mpif90 + F90_PARALLEL= mpif90 FFLAGS= -fconvert=big-endian -fPIC - FFLAGS_PARALLEL= -DMPI + FFLAGS_PARALLEL= -DMPI -fallow-argument-mismatch FFLAGS_FAST= -O3 - FFLAGS_DEBUG= -O0 -g -fcheck=all + FFLAGS_DEBUG= -O0 -g -fcheck=all EXTENSION=.gfortran endif ifeq ($(SYSTEM), nag) F90_SERIAL= nagfor F90_PARALLEL= mpif90 - FFLAGS= -DNAG + FFLAGS= -DNAG FFLAGS_PARALLEL= - FFLAGS_FAST= -O3 -Oassumed -w=all -ieee=full - FFLAGS_DEBUG= -Ddebug -g -O0 -pg -C=all -gline -w=all -ieee=full + FFLAGS_FAST= -O3 -Oassumed -w=all -ieee=full + FFLAGS_DEBUG= -Ddebug -g -O0 -pg -C=all -gline -w=all -ieee=full EXTENSION=.nag endif ifeq ($(SYSTEM), ifort) F90_SERIAL= ifort - F90_PARALLEL= mpif90 + F90_PARALLEL= mpif90 FFLAGS= -convert big_endian FFLAGS_PARALLEL= -DMPI FFLAGS_FAST= -O3 @@ -64,7 +64,7 @@ endif ifeq ($(SYSTEM), pathscale) F90_SERIAL= pathf95 - F90_PARALLEL= mpif90 + F90_PARALLEL= mpif90 FFLAGS= -byteswapio FFLAGS_PARALLEL= -DMPI FFLAGS_FAST= -O3 -OPT:Ofast -ffast-math -OPT:recip=ON -OPT:malloc_algorithm=1 @@ -76,18 +76,18 @@ ifeq ($(SYSTEM), pgf90) F90_SERIAL= pgf90 F90_PARALLEL= mpif90 FFLAGS= -Mbyteswapio - FFLAGS_PARALLEL= -DMPI + FFLAGS_PARALLEL= -DMPI FFLAGS_FAST= -O3 - FFLAGS_DEBUG= -O0 -C -pg -g -Mbounds + FFLAGS_DEBUG= -O0 -C -pg -g -Mbounds EXTENSION=.pgf90 endif ifeq ($(SYSTEM), sun) F90_SERIAL= sunf95 F90_PARALLEL= mpif90 - FFLAGS= + FFLAGS= FFLAGS_PARALLEL= -DMPI - FFLAGS_FAST= + FFLAGS_FAST= FFLAGS_DEBUG= -O0 -C -pg -g EXTENSION=.sunf95 endif @@ -99,7 +99,7 @@ ifeq ($(SYSTEM), oneAPI) FFLAGS_PARALLEL= -DMPI FFLAGS_FAST= FFLAGS_DEBUG= -O0 -C -pg -g - EXTENSION=.sunf95 + EXTENSION=.oneAPI endif ifeq ($(SYSTEM), AOCC) @@ -109,7 +109,7 @@ ifeq ($(SYSTEM), AOCC) FFLAGS_PARALLEL= -DMPI FFLAGS_FAST= FFLAGS_DEBUG= -O0 -C -pg -g - EXTENSION=.sunf95 + EXTENSION=.AOCC endif export OMPI_FC := $(F90_SERIAL) diff --git a/optados/python/Makefile b/optados/python/Makefile index e4c0ac95..3ac215a8 100644 --- a/optados/python/Makefile +++ b/optados/python/Makefile @@ -12,7 +12,7 @@ python: .PHONY: clean veryclean clean: - rm -f f90wrap* + rm -f f90wrap* .f2py_f2cmap veryclean: clean rm -f OptaPyDOS.py _OptaPyDOS.so diff --git a/optados/python/OptaPyDOS.py b/optados/python/OptaPyDOS.py deleted file mode 100644 index a7003873..00000000 --- a/optados/python/OptaPyDOS.py +++ /dev/null @@ -1,5374 +0,0 @@ -import _OptaPyDOS -import f90wrap.runtime -import logging - -class Od_Algorithms(f90wrap.runtime.FortranModule): - """ - Module od_algorithms - - - Defined at ../src/algorithms.f90 lines 35-345 - - """ - @staticmethod - def channel_to_am(no): - """ - channel_to_am = channel_to_am(no) - - - Defined at ../src/algorithms.f90 lines 52-70 - - Parameters - ---------- - no : int - - Returns - ------- - channel_to_am : str - - """ - channel_to_am = _OptaPyDOS.f90wrap_channel_to_am(no=no) - return channel_to_am - - @staticmethod - def gaussian(m, w, x): - """ - gaussian = gaussian(m, w, x) - - - Defined at ../src/algorithms.f90 lines 73-92 - - Parameters - ---------- - m : float - w : float - x : float - - Returns - ------- - gaussian : float - - ========================================================================= - ** Return value of Gaussian(mean=m,width=w) at position x - I don't know who's this function originally was, CJP? MIJP? - ========================================================================= - """ - gaussian = _OptaPyDOS.f90wrap_gaussian(m=m, w=w, x=x) - return gaussian - - @staticmethod - def heap_sort(num_items, weight): - """ - heap_sort(num_items, weight) - - - Defined at ../src/algorithms.f90 lines 95-170 - - Parameters - ---------- - num_items : int - weight : float array - - ========================================================================= - This subroutine sorts the list of weights into descending order. - On exit, if present, the array of indexes contains the original index - of each item. - This is a heap sort - ------------------------------------------------------------------------- - Arguments: - num_items (input) :: The number of items to sort - weight (in/out) :: The weights of each item. On exit these are - sorted into descending order. - ------------------------------------------------------------------------- - Parent module variables used: - None - ------------------------------------------------------------------------- - Modules used: - None - ------------------------------------------------------------------------- - Key Internal Variables: - None - ------------------------------------------------------------------------- - Necessary conditions: - None - ------------------------------------------------------------------------- - Written by Chris Pickard 22nd May 2009 - ========================================================================= - """ - _OptaPyDOS.f90wrap_heap_sort(num_items=num_items, weight=weight) - - @staticmethod - def utility_lowercase(string_bn): - """ - utility_lowercase = utility_lowercase(string_bn) - - - Defined at ../src/algorithms.f90 lines 173-203 - - Parameters - ---------- - string_bn : str - - Returns - ------- - utility_lowercase : str - - ========================================================================= - Takes a string and converts to lowercase characters - ========================================================================= - """ - utility_lowercase = _OptaPyDOS.f90wrap_utility_lowercase(string_bn=string_bn) - return utility_lowercase - - @staticmethod - def utility_frac_to_cart(frac, cart, real_lat): - """ - utility_frac_to_cart(frac, cart, real_lat) - - - Defined at ../src/algorithms.f90 lines 206-226 - - Parameters - ---------- - frac : float array - cart : float array - real_lat : float array - - ================================================================== - Convert from fractional to Cartesian coordinates - =================================================================== - """ - _OptaPyDOS.f90wrap_utility_frac_to_cart(frac=frac, cart=cart, real_lat=real_lat) - - @staticmethod - def utility_cart_to_frac(cart, frac, recip_lat): - """ - utility_cart_to_frac(cart, frac, recip_lat) - - - Defined at ../src/algorithms.f90 lines 229-254 - - Parameters - ---------- - cart : float array - frac : float array - recip_lat : float array - - ================================================================== - Convert from fractional to Cartesian coordinates - =================================================================== - """ - _OptaPyDOS.f90wrap_utility_cart_to_frac(cart=cart, frac=frac, \ - recip_lat=recip_lat) - - @staticmethod - def algorithms_erf(x): - """ - algorithms_erf = algorithms_erf(x) - - - Defined at ../src/algorithms.f90 lines 256-310 - - Parameters - ---------- - x : float - - Returns - ------- - algorithms_erf : float - - """ - algorithms_erf = _OptaPyDOS.f90wrap_algorithms_erf(x=x) - return algorithms_erf - - _dt_array_initialisers = [] - - -od_algorithms = Od_Algorithms() - -class Od_Cell(f90wrap.runtime.FortranModule): - """ - Module od_cell - - - Defined at ../src/cell.f90 lines 35-1124 - - """ - @staticmethod - def cell_find_mp_grid(kpoints, num_kpts, kpoint_grid_dim, kpoint_offset=None): - """ - cell_find_mp_grid(kpoints, num_kpts, kpoint_grid_dim[, kpoint_offset]) - - - Defined at ../src/cell.f90 lines 90-323 - - Parameters - ---------- - kpoints : float array - num_kpts : int - kpoint_grid_dim : int array - kpoint_offset : float array - - ========================================================================= - """ - _OptaPyDOS.f90wrap_cell_find_mp_grid(kpoints=kpoints, num_kpts=num_kpts, \ - kpoint_grid_dim=kpoint_grid_dim, kpoint_offset=kpoint_offset) - - @staticmethod - def cell_get_symmetry(): - """ - cell_get_symmetry() - - - Defined at ../src/cell.f90 lines 330-408 - - - ========================================================================= - Read in the cell symmetries - ------------------------------------------------------------------------- - Arguments: kpoints - an array of kpoints - num_kpts - size of the kpoint array - ------------------------------------------------------------------------- - Returns: kpint_grid_dim - the number of kpoints in each dimension - ------------------------------------------------------------------------- - Parent module variables used: None - ------------------------------------------------------------------------- - Modules used: None - ------------------------------------------------------------------------- - Key Internal Variables: - Described below - ------------------------------------------------------------------------- - Necessary conditions: None - -------------------------------------------------------------------------- - Known Worries: None - ------------------------------------------------------------------------- - JRY, April 2011 - ========================================================================= - """ - _OptaPyDOS.f90wrap_cell_get_symmetry() - - @staticmethod - def cell_read_cell(): - """ - cell_read_cell() - - - Defined at ../src/cell.f90 lines 413-712 - - - ========================================================================= - """ - _OptaPyDOS.f90wrap_cell_read_cell() - - @staticmethod - def cell_get_atoms(): - """ - cell_get_atoms() - - - Defined at ../src/cell.f90 lines 717-953 - - - ========================================================================= - """ - _OptaPyDOS.f90wrap_cell_get_atoms() - - @staticmethod - def cell_calc_lattice(): - """ - cell_calc_lattice() - - - Defined at ../src/cell.f90 lines 956-1013 - - - ========================================================================= - Begin with a real lattice. Convert from bohr. Calculate a reciprocal - lattice and the volume of the cell - ------------------------------------------------------------------------- - Arguments: None - ------------------------------------------------------------------------- - Parent module variables used: real_lattice, recip_lattice, cell_volume - ------------------------------------------------------------------------- - Modules used: See below - ------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------- - Necessary conditions: None - ------------------------------------------------------------------------- - Known Worries: None - ------------------------------------------------------------------------- - Written by Andrew Morris from the LinDOS program 11/10/2010 - ========================================================================= - """ - _OptaPyDOS.f90wrap_cell_calc_lattice() - - @staticmethod - def cell_report_parameters(): - """ - cell_report_parameters() - - - Defined at ../src/cell.f90 lines 1016-1063 - - - ========================================================================= - Begin with a real lattice. Convert from bohr. Calculate a reciprocal - lattice and the volume of the cell - ------------------------------------------------------------------------- - Arguments: None - ------------------------------------------------------------------------- - Parent module variables used: real_lattice, recip_lattice, cell_volume - ------------------------------------------------------------------------- - Modules used: See below - ------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------- - Necessary conditions: None - ------------------------------------------------------------------------- - Known Worries: None - ------------------------------------------------------------------------- - Written by J R Yates, modified A J Morris Dec 2010 - ========================================================================= - """ - _OptaPyDOS.f90wrap_cell_report_parameters() - - @staticmethod - def cell_dist(): - """ - cell_dist() - - - Defined at ../src/cell.f90 lines 1065-1124 - - - ------------------------------------------------------------------------- - """ - _OptaPyDOS.f90wrap_cell_dist() - - @property - def real_lattice(self): - """ - Element real_lattice ftype=real(kind=dp) pytype=float - - - Defined at ../src/cell.f90 line 43 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__real_lattice(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - real_lattice = self._arrays[array_handle] - else: - real_lattice = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__real_lattice) - self._arrays[array_handle] = real_lattice - return real_lattice - - @real_lattice.setter - def real_lattice(self, real_lattice): - self.real_lattice[...] = real_lattice - - @property - def recip_lattice(self): - """ - Element recip_lattice ftype=real(kind=dp) pytype=float - - - Defined at ../src/cell.f90 line 44 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__recip_lattice(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - recip_lattice = self._arrays[array_handle] - else: - recip_lattice = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__recip_lattice) - self._arrays[array_handle] = recip_lattice - return recip_lattice - - @recip_lattice.setter - def recip_lattice(self, recip_lattice): - self.recip_lattice[...] = recip_lattice - - @property - def cell_volume(self): - """ - Element cell_volume ftype=real(kind=dp) pytype=float - - - Defined at ../src/cell.f90 line 45 - - """ - return _OptaPyDOS.f90wrap_od_cell__get__cell_volume() - - @cell_volume.setter - def cell_volume(self, cell_volume): - _OptaPyDOS.f90wrap_od_cell__set__cell_volume(cell_volume) - - @property - def kpoint_r(self): - """ - Element kpoint_r ftype=real(kind=dp) pytype=float - - - Defined at ../src/cell.f90 line 51 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__kpoint_r(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - kpoint_r = self._arrays[array_handle] - else: - kpoint_r = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__kpoint_r) - self._arrays[array_handle] = kpoint_r - return kpoint_r - - @kpoint_r.setter - def kpoint_r(self, kpoint_r): - self.kpoint_r[...] = kpoint_r - - @property - def kpoint_r_cart(self): - """ - Element kpoint_r_cart ftype=real(kind=dp) pytype=float - - - Defined at ../src/cell.f90 line 52 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__kpoint_r_cart(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - kpoint_r_cart = self._arrays[array_handle] - else: - kpoint_r_cart = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__kpoint_r_cart) - self._arrays[array_handle] = kpoint_r_cart - return kpoint_r_cart - - @kpoint_r_cart.setter - def kpoint_r_cart(self, kpoint_r_cart): - self.kpoint_r_cart[...] = kpoint_r_cart - - @property - def kpoint_weight(self): - """ - Element kpoint_weight ftype=real(kind=dp) pytype=float - - - Defined at ../src/cell.f90 line 53 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__kpoint_weight(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - kpoint_weight = self._arrays[array_handle] - else: - kpoint_weight = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__kpoint_weight) - self._arrays[array_handle] = kpoint_weight - return kpoint_weight - - @kpoint_weight.setter - def kpoint_weight(self, kpoint_weight): - self.kpoint_weight[...] = kpoint_weight - - @property - def num_kpoints_on_node(self): - """ - Element num_kpoints_on_node ftype=integer pytype=int - - - Defined at ../src/cell.f90 line 54 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__num_kpoints_on_node(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - num_kpoints_on_node = self._arrays[array_handle] - else: - num_kpoints_on_node = \ - f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__num_kpoints_on_node) - self._arrays[array_handle] = num_kpoints_on_node - return num_kpoints_on_node - - @num_kpoints_on_node.setter - def num_kpoints_on_node(self, num_kpoints_on_node): - self.num_kpoints_on_node[...] = num_kpoints_on_node - - @property - def nkpoints(self): - """ - Element nkpoints ftype=integer pytype=int - - - Defined at ../src/cell.f90 line 57 - - """ - return _OptaPyDOS.f90wrap_od_cell__get__nkpoints() - - @nkpoints.setter - def nkpoints(self, nkpoints): - _OptaPyDOS.f90wrap_od_cell__set__nkpoints(nkpoints) - - @property - def kpoint_grid_dim(self): - """ - Element kpoint_grid_dim ftype=integer pytype=int - - - Defined at ../src/cell.f90 line 58 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__kpoint_grid_dim(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - kpoint_grid_dim = self._arrays[array_handle] - else: - kpoint_grid_dim = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__kpoint_grid_dim) - self._arrays[array_handle] = kpoint_grid_dim - return kpoint_grid_dim - - @kpoint_grid_dim.setter - def kpoint_grid_dim(self, kpoint_grid_dim): - self.kpoint_grid_dim[...] = kpoint_grid_dim - - @property - def num_crystal_symmetry_operations(self): - """ - Element num_crystal_symmetry_operations ftype=integer pytype=int - - - Defined at ../src/cell.f90 line 62 - - """ - return _OptaPyDOS.f90wrap_od_cell__get__num_crystal_symmetry_operations() - - @num_crystal_symmetry_operations.setter - def num_crystal_symmetry_operations(self, num_crystal_symmetry_operations): - \ - _OptaPyDOS.f90wrap_od_cell__set__num_crystal_symmetry_operations(num_crystal_symmetry_operations) - - @property - def crystal_symmetry_disps(self): - """ - Element crystal_symmetry_disps ftype=real(kind=dp) pytype=float - - - Defined at ../src/cell.f90 line 63 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__crystal_symmetry_disps(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - crystal_symmetry_disps = self._arrays[array_handle] - else: - crystal_symmetry_disps = \ - f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__crystal_symmetry_disps) - self._arrays[array_handle] = crystal_symmetry_disps - return crystal_symmetry_disps - - @crystal_symmetry_disps.setter - def crystal_symmetry_disps(self, crystal_symmetry_disps): - self.crystal_symmetry_disps[...] = crystal_symmetry_disps - - @property - def crystal_symmetry_operations(self): - """ - Element crystal_symmetry_operations ftype=real(kind=dp) pytype=float - - - Defined at ../src/cell.f90 line 64 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__crystal_symmetry_operations(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - crystal_symmetry_operations = self._arrays[array_handle] - else: - crystal_symmetry_operations = \ - f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__crystal_symmetry_operations) - self._arrays[array_handle] = crystal_symmetry_operations - return crystal_symmetry_operations - - @crystal_symmetry_operations.setter - def crystal_symmetry_operations(self, crystal_symmetry_operations): - self.crystal_symmetry_operations[...] = crystal_symmetry_operations - - @property - def atoms_pos_frac(self): - """ - Element atoms_pos_frac ftype=real(kind=dp) pytype=float - - - Defined at ../src/cell.f90 line 67 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__atoms_pos_frac(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - atoms_pos_frac = self._arrays[array_handle] - else: - atoms_pos_frac = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__atoms_pos_frac) - self._arrays[array_handle] = atoms_pos_frac - return atoms_pos_frac - - @atoms_pos_frac.setter - def atoms_pos_frac(self, atoms_pos_frac): - self.atoms_pos_frac[...] = atoms_pos_frac - - @property - def atoms_pos_cart(self): - """ - Element atoms_pos_cart ftype=real(kind=dp) pytype=float - - - Defined at ../src/cell.f90 line 68 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__atoms_pos_cart(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - atoms_pos_cart = self._arrays[array_handle] - else: - atoms_pos_cart = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__atoms_pos_cart) - self._arrays[array_handle] = atoms_pos_cart - return atoms_pos_cart - - @atoms_pos_cart.setter - def atoms_pos_cart(self, atoms_pos_cart): - self.atoms_pos_cart[...] = atoms_pos_cart - - @property - def atoms_species_num(self): - """ - Element atoms_species_num ftype=integer pytype=int - - - Defined at ../src/cell.f90 line 69 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__atoms_species_num(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - atoms_species_num = self._arrays[array_handle] - else: - atoms_species_num = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__atoms_species_num) - self._arrays[array_handle] = atoms_species_num - return atoms_species_num - - @atoms_species_num.setter - def atoms_species_num(self, atoms_species_num): - self.atoms_species_num[...] = atoms_species_num - - @property - def atoms_label(self): - """ - Element atoms_label ftype=character(len=maxlen) pytype=str - - - Defined at ../src/cell.f90 line 70 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__atoms_label(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - atoms_label = self._arrays[array_handle] - else: - atoms_label = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__atoms_label) - self._arrays[array_handle] = atoms_label - return atoms_label - - @atoms_label.setter - def atoms_label(self, atoms_label): - self.atoms_label[...] = atoms_label - - @property - def atoms_symbol(self): - """ - Element atoms_symbol ftype=character(len=2) pytype=str - - - Defined at ../src/cell.f90 line 71 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_cell__array__atoms_symbol(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - atoms_symbol = self._arrays[array_handle] - else: - atoms_symbol = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_cell__array__atoms_symbol) - self._arrays[array_handle] = atoms_symbol - return atoms_symbol - - @atoms_symbol.setter - def atoms_symbol(self, atoms_symbol): - self.atoms_symbol[...] = atoms_symbol - - @property - def num_atoms(self): - """ - Element num_atoms ftype=integer pytype=int - - - Defined at ../src/cell.f90 line 72 - - """ - return _OptaPyDOS.f90wrap_od_cell__get__num_atoms() - - @num_atoms.setter - def num_atoms(self, num_atoms): - _OptaPyDOS.f90wrap_od_cell__set__num_atoms(num_atoms) - - @property - def num_species(self): - """ - Element num_species ftype=integer pytype=int - - - Defined at ../src/cell.f90 line 73 - - """ - return _OptaPyDOS.f90wrap_od_cell__get__num_species() - - @num_species.setter - def num_species(self, num_species): - _OptaPyDOS.f90wrap_od_cell__set__num_species(num_species) - - def __str__(self): - ret = ['{\n'] - ret.append(' real_lattice : ') - ret.append(repr(self.real_lattice)) - ret.append(',\n recip_lattice : ') - ret.append(repr(self.recip_lattice)) - ret.append(',\n cell_volume : ') - ret.append(repr(self.cell_volume)) - ret.append(',\n kpoint_r : ') - ret.append(repr(self.kpoint_r)) - ret.append(',\n kpoint_r_cart : ') - ret.append(repr(self.kpoint_r_cart)) - ret.append(',\n kpoint_weight : ') - ret.append(repr(self.kpoint_weight)) - ret.append(',\n num_kpoints_on_node : ') - ret.append(repr(self.num_kpoints_on_node)) - ret.append(',\n nkpoints : ') - ret.append(repr(self.nkpoints)) - ret.append(',\n kpoint_grid_dim : ') - ret.append(repr(self.kpoint_grid_dim)) - ret.append(',\n num_crystal_symmetry_operations : ') - ret.append(repr(self.num_crystal_symmetry_operations)) - ret.append(',\n crystal_symmetry_disps : ') - ret.append(repr(self.crystal_symmetry_disps)) - ret.append(',\n crystal_symmetry_operations : ') - ret.append(repr(self.crystal_symmetry_operations)) - ret.append(',\n atoms_pos_frac : ') - ret.append(repr(self.atoms_pos_frac)) - ret.append(',\n atoms_pos_cart : ') - ret.append(repr(self.atoms_pos_cart)) - ret.append(',\n atoms_species_num : ') - ret.append(repr(self.atoms_species_num)) - ret.append(',\n atoms_label : ') - ret.append(repr(self.atoms_label)) - ret.append(',\n atoms_symbol : ') - ret.append(repr(self.atoms_symbol)) - ret.append(',\n num_atoms : ') - ret.append(repr(self.num_atoms)) - ret.append(',\n num_species : ') - ret.append(repr(self.num_species)) - ret.append('}') - return ''.join(ret) - - _dt_array_initialisers = [] - - -od_cell = Od_Cell() - -class Od_Comms(f90wrap.runtime.FortranModule): - """ - Module od_comms - - - Defined at ../src/comms.F90 lines 29-665 - - """ - @staticmethod - def comms_setup(): - """ - comms_setup() - - - Defined at ../src/comms.F90 lines 87-107 - - - """ - _OptaPyDOS.f90wrap_comms_setup() - - @staticmethod - def comms_end(): - """ - comms_end() - - - Defined at ../src/comms.F90 lines 109-122 - - - """ - _OptaPyDOS.f90wrap_comms_end() - - @staticmethod - def _comms_bcast_int(array, size_bn): - """ - _comms_bcast_int(array, size_bn) - - - Defined at ../src/comms.F90 lines 124-145 - - Parameters - ---------- - array : int - size_bn : int - - """ - _OptaPyDOS.f90wrap_comms_bcast_int(array=array, size_bn=size_bn) - - @staticmethod - def _comms_bcast_logical(array, size_bn): - """ - _comms_bcast_logical(array, size_bn) - - - Defined at ../src/comms.F90 lines 170-191 - - Parameters - ---------- - array : bool - size_bn : int - - """ - _OptaPyDOS.f90wrap_comms_bcast_logical(array=array, size_bn=size_bn) - - @staticmethod - def _comms_bcast_real(array, size_bn): - """ - _comms_bcast_real(array, size_bn) - - - Defined at ../src/comms.F90 lines 147-168 - - Parameters - ---------- - array : float - size_bn : int - - """ - _OptaPyDOS.f90wrap_comms_bcast_real(array=array, size_bn=size_bn) - - @staticmethod - def _comms_bcast_cmplx(array, size_bn): - """ - _comms_bcast_cmplx(array, size_bn) - - - Defined at ../src/comms.F90 lines 216-238 - - Parameters - ---------- - array : complex - size_bn : int - - """ - _OptaPyDOS.f90wrap_comms_bcast_cmplx(array=array, size_bn=size_bn) - - @staticmethod - def _comms_bcast_char(array, size_bn): - """ - _comms_bcast_char(array, size_bn) - - - Defined at ../src/comms.F90 lines 193-214 - - Parameters - ---------- - array : str - size_bn : int - - """ - _OptaPyDOS.f90wrap_comms_bcast_char(array=array, size_bn=size_bn) - - @staticmethod - def comms_bcast(*args, **kwargs): - """ - comms_bcast(*args, **kwargs) - - - Defined at ../src/comms.F90 lines 54-60 - - Overloaded interface containing the following procedures: - _comms_bcast_int - _comms_bcast_logical - _comms_bcast_real - _comms_bcast_cmplx - _comms_bcast_char - - """ - for proc in [_comms_bcast_int, _comms_bcast_logical, _comms_bcast_real, \ - _comms_bcast_cmplx, _comms_bcast_char]: - try: - return proc(*args, **kwargs) - except TypeError: - continue - - @staticmethod - def _comms_send_int(array, size_bn, to): - """ - _comms_send_int(array, size_bn, to) - - - Defined at ../src/comms.F90 lines 268-292 - - Parameters - ---------- - array : int - size_bn : int - to : int - - """ - _OptaPyDOS.f90wrap_comms_send_int(array=array, size_bn=size_bn, to=to) - - @staticmethod - def _comms_send_logical(array, size_bn, to): - """ - _comms_send_logical(array, size_bn, to) - - - Defined at ../src/comms.F90 lines 242-266 - - Parameters - ---------- - array : bool - size_bn : int - to : int - - """ - _OptaPyDOS.f90wrap_comms_send_logical(array=array, size_bn=size_bn, to=to) - - @staticmethod - def _comms_send_real(array, size_bn, to): - """ - _comms_send_real(array, size_bn, to) - - - Defined at ../src/comms.F90 lines 320-344 - - Parameters - ---------- - array : float - size_bn : int - to : int - - """ - _OptaPyDOS.f90wrap_comms_send_real(array=array, size_bn=size_bn, to=to) - - @staticmethod - def _comms_send_cmplx(array, size_bn, to): - """ - _comms_send_cmplx(array, size_bn, to) - - - Defined at ../src/comms.F90 lines 346-370 - - Parameters - ---------- - array : complex - size_bn : int - to : int - - """ - _OptaPyDOS.f90wrap_comms_send_cmplx(array=array, size_bn=size_bn, to=to) - - @staticmethod - def _comms_send_char(array, size_bn, to): - """ - _comms_send_char(array, size_bn, to) - - - Defined at ../src/comms.F90 lines 294-318 - - Parameters - ---------- - array : str - size_bn : int - to : int - - """ - _OptaPyDOS.f90wrap_comms_send_char(array=array, size_bn=size_bn, to=to) - - @staticmethod - def comms_send(*args, **kwargs): - """ - comms_send(*args, **kwargs) - - - Defined at ../src/comms.F90 lines 62-68 - - Overloaded interface containing the following procedures: - _comms_send_int - _comms_send_logical - _comms_send_real - _comms_send_cmplx - _comms_send_char - - """ - for proc in [_comms_send_int, _comms_send_logical, _comms_send_real, \ - _comms_send_cmplx, _comms_send_char]: - try: - return proc(*args, **kwargs) - except TypeError: - continue - - @staticmethod - def _comms_recv_int(array, size_bn, from_): - """ - _comms_recv_int(array, size_bn, from_) - - - Defined at ../src/comms.F90 lines 401-426 - - Parameters - ---------- - array : int - size_bn : int - from_ : int - - """ - _OptaPyDOS.f90wrap_comms_recv_int(array=array, size_bn=size_bn, from_=from_) - - @staticmethod - def _comms_recv_logical(array, size_bn, from_): - """ - _comms_recv_logical(array, size_bn, from_) - - - Defined at ../src/comms.F90 lines 374-399 - - Parameters - ---------- - array : bool - size_bn : int - from_ : int - - """ - _OptaPyDOS.f90wrap_comms_recv_logical(array=array, size_bn=size_bn, from_=from_) - - @staticmethod - def _comms_recv_real(array, size_bn, from_): - """ - _comms_recv_real(array, size_bn, from_) - - - Defined at ../src/comms.F90 lines 455-480 - - Parameters - ---------- - array : float - size_bn : int - from_ : int - - """ - _OptaPyDOS.f90wrap_comms_recv_real(array=array, size_bn=size_bn, from_=from_) - - @staticmethod - def _comms_recv_cmplx(array, size_bn, from_): - """ - _comms_recv_cmplx(array, size_bn, from_) - - - Defined at ../src/comms.F90 lines 482-509 - - Parameters - ---------- - array : complex - size_bn : int - from_ : int - - """ - _OptaPyDOS.f90wrap_comms_recv_cmplx(array=array, size_bn=size_bn, from_=from_) - - @staticmethod - def _comms_recv_char(array, size_bn, from_): - """ - _comms_recv_char(array, size_bn, from_) - - - Defined at ../src/comms.F90 lines 428-453 - - Parameters - ---------- - array : str - size_bn : int - from_ : int - - """ - _OptaPyDOS.f90wrap_comms_recv_char(array=array, size_bn=size_bn, from_=from_) - - @staticmethod - def comms_recv(*args, **kwargs): - """ - comms_recv(*args, **kwargs) - - - Defined at ../src/comms.F90 lines 70-76 - - Overloaded interface containing the following procedures: - _comms_recv_int - _comms_recv_logical - _comms_recv_real - _comms_recv_cmplx - _comms_recv_char - - """ - for proc in [_comms_recv_int, _comms_recv_logical, _comms_recv_real, \ - _comms_recv_cmplx, _comms_recv_char]: - try: - return proc(*args, **kwargs) - except TypeError: - continue - - @staticmethod - def _comms_reduce_int(array, size_bn, op): - """ - _comms_reduce_int(array, size_bn, op) - - - Defined at ../src/comms.F90 lines 528-571 - - Parameters - ---------- - array : int - size_bn : int - op : str - - """ - _OptaPyDOS.f90wrap_comms_reduce_int(array=array, size_bn=size_bn, op=op) - - @staticmethod - def _comms_reduce_real(array, size_bn, op): - """ - _comms_reduce_real(array, size_bn, op) - - - Defined at ../src/comms.F90 lines 573-620 - - Parameters - ---------- - array : float - size_bn : int - op : str - - """ - _OptaPyDOS.f90wrap_comms_reduce_real(array=array, size_bn=size_bn, op=op) - - @staticmethod - def _comms_reduce_cmplx(array, size_bn, op): - """ - _comms_reduce_cmplx(array, size_bn, op) - - - Defined at ../src/comms.F90 lines 622-663 - - Parameters - ---------- - array : complex - size_bn : int - op : str - - """ - _OptaPyDOS.f90wrap_comms_reduce_cmplx(array=array, size_bn=size_bn, op=op) - - @staticmethod - def comms_reduce(*args, **kwargs): - """ - comms_reduce(*args, **kwargs) - - - Defined at ../src/comms.F90 lines 78-83 - - Overloaded interface containing the following procedures: - _comms_reduce_int - _comms_reduce_real - _comms_reduce_cmplx - - """ - for proc in [_comms_reduce_int, _comms_reduce_real, _comms_reduce_cmplx]: - try: - return proc(*args, **kwargs) - except TypeError: - continue - - @property - def on_root(self): - """ - Element on_root ftype=logical pytype=bool - - - Defined at ../src/comms.F90 line 41 - - """ - return _OptaPyDOS.f90wrap_od_comms__get__on_root() - - @on_root.setter - def on_root(self, on_root): - _OptaPyDOS.f90wrap_od_comms__set__on_root(on_root) - - @property - def num_nodes(self): - """ - Element num_nodes ftype=integer pytype=int - - - Defined at ../src/comms.F90 line 42 - - """ - return _OptaPyDOS.f90wrap_od_comms__get__num_nodes() - - @num_nodes.setter - def num_nodes(self, num_nodes): - _OptaPyDOS.f90wrap_od_comms__set__num_nodes(num_nodes) - - @property - def my_node_id(self): - """ - Element my_node_id ftype=integer pytype=int - - - Defined at ../src/comms.F90 line 42 - - """ - return _OptaPyDOS.f90wrap_od_comms__get__my_node_id() - - @my_node_id.setter - def my_node_id(self, my_node_id): - _OptaPyDOS.f90wrap_od_comms__set__my_node_id(my_node_id) - - @property - def root_id(self): - """ - Element root_id ftype=integer pytype=int - - - Defined at ../src/comms.F90 line 43 - - """ - return _OptaPyDOS.f90wrap_od_comms__get__root_id() - - def __str__(self): - ret = ['{\n'] - ret.append(' on_root : ') - ret.append(repr(self.on_root)) - ret.append(',\n num_nodes : ') - ret.append(repr(self.num_nodes)) - ret.append(',\n my_node_id : ') - ret.append(repr(self.my_node_id)) - ret.append(',\n root_id : ') - ret.append(repr(self.root_id)) - ret.append('}') - return ''.join(ret) - - _dt_array_initialisers = [] - - -od_comms = Od_Comms() - -class Od_Constants(f90wrap.runtime.FortranModule): - """ - Module od_constants - - - Defined at ../src/constants.f90 lines 32-65 - - """ - @property - def optados_version(self): - """ - Element optados_version ftype=character(len=6) pytype=str - - - Defined at ../src/constants.f90 line 37 - - """ - return _OptaPyDOS.f90wrap_od_constants__get__optados_version() - - @property - def copyright(self): - """ - Element copyright ftype=character(len=14) pytype=str - - - Defined at ../src/constants.f90 line 38 - - """ - return _OptaPyDOS.f90wrap_od_constants__get__copyright() - - @property - def dp(self): - """ - Element dp ftype=integer pytype=int - - - Defined at ../src/constants.f90 line 40 - - """ - return _OptaPyDOS.f90wrap_od_constants__get__dp() - - @property - def pi(self): - """ - Element pi ftype=real(kind=dp) pytype=float - - - Defined at ../src/constants.f90 line 42 - - """ - return _OptaPyDOS.f90wrap_od_constants__get__pi() - - @property - def h2ev(self): - """ - Element h2ev ftype=real(kind=dp) pytype=float - - - Defined at ../src/constants.f90 line 43 - - """ - return _OptaPyDOS.f90wrap_od_constants__get__h2ev() - - @property - def bohr2ang(self): - """ - Element bohr2ang ftype=real(kind=dp) pytype=float - - - Defined at ../src/constants.f90 line 44 - - """ - return _OptaPyDOS.f90wrap_od_constants__get__bohr2ang() - - @property - def inv_sqrt_two_pi(self): - """ - Element inv_sqrt_two_pi ftype=real(kind=dp) pytype=float - - - Defined at ../src/constants.f90 line 45 - - """ - return _OptaPyDOS.f90wrap_od_constants__get__inv_sqrt_two_pi() - - @property - def twopi(self): - """ - Element twopi ftype=real(kind=dp) pytype=float - - - Defined at ../src/constants.f90 line 46 - - """ - return _OptaPyDOS.f90wrap_od_constants__get__twopi() - - @property - def sqrt_two(self): - """ - Element sqrt_two ftype=real(kind=dp) pytype=float - - - Defined at ../src/constants.f90 line 47 - - """ - return _OptaPyDOS.f90wrap_od_constants__get__sqrt_two() - - @property - def cmplx_0(self): - """ - Element cmplx_0 ftype=complex(dp) pytype=complex - - - Defined at ../src/constants.f90 line 48 - - """ - return _OptaPyDOS.f90wrap_od_constants__get__cmplx_0() - - @property - def cmplx_i(self): - """ - Element cmplx_i ftype=complex(dp) pytype=complex - - - Defined at ../src/constants.f90 line 49 - - """ - return _OptaPyDOS.f90wrap_od_constants__get__cmplx_i() - - def __str__(self): - ret = ['{\n'] - ret.append(' optados_version : ') - ret.append(repr(self.optados_version)) - ret.append(',\n copyright : ') - ret.append(repr(self.copyright)) - ret.append(',\n dp : ') - ret.append(repr(self.dp)) - ret.append(',\n pi : ') - ret.append(repr(self.pi)) - ret.append(',\n h2ev : ') - ret.append(repr(self.h2ev)) - ret.append(',\n bohr2ang : ') - ret.append(repr(self.bohr2ang)) - ret.append(',\n inv_sqrt_two_pi : ') - ret.append(repr(self.inv_sqrt_two_pi)) - ret.append(',\n twopi : ') - ret.append(repr(self.twopi)) - ret.append(',\n sqrt_two : ') - ret.append(repr(self.sqrt_two)) - ret.append(',\n cmplx_0 : ') - ret.append(repr(self.cmplx_0)) - ret.append(',\n cmplx_i : ') - ret.append(repr(self.cmplx_i)) - ret.append('}') - return ''.join(ret) - - _dt_array_initialisers = [] - - -od_constants = Od_Constants() - -class Od_Core(f90wrap.runtime.FortranModule): - """ - Module od_core - - - Defined at ../src/core.f90 lines 26-747 - - """ - @staticmethod - def core_calculate(): - """ - core_calculate() - - - Defined at ../src/core.f90 lines 41-82 - - - """ - _OptaPyDOS.f90wrap_core_calculate() - - @property - def matrix_weights(self): - """ - Element matrix_weights ftype=real(kind=dp) pytype=float - - - Defined at ../src/core.f90 line 33 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_core__array__matrix_weights(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - matrix_weights = self._arrays[array_handle] - else: - matrix_weights = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_core__array__matrix_weights) - self._arrays[array_handle] = matrix_weights - return matrix_weights - - @matrix_weights.setter - def matrix_weights(self, matrix_weights): - self.matrix_weights[...] = matrix_weights - - @property - def weighted_dos(self): - """ - Element weighted_dos ftype=real(kind=dp) pytype=float - - - Defined at ../src/core.f90 line 34 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_core__array__weighted_dos(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - weighted_dos = self._arrays[array_handle] - else: - weighted_dos = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_core__array__weighted_dos) - self._arrays[array_handle] = weighted_dos - return weighted_dos - - @weighted_dos.setter - def weighted_dos(self, weighted_dos): - self.weighted_dos[...] = weighted_dos - - @property - def weighted_dos_broadened(self): - """ - Element weighted_dos_broadened ftype=real(kind=dp) pytype=float - - - Defined at ../src/core.f90 line 35 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_core__array__weighted_dos_broadened(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - weighted_dos_broadened = self._arrays[array_handle] - else: - weighted_dos_broadened = \ - f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_core__array__weighted_dos_broadened) - self._arrays[array_handle] = weighted_dos_broadened - return weighted_dos_broadened - - @weighted_dos_broadened.setter - def weighted_dos_broadened(self, weighted_dos_broadened): - self.weighted_dos_broadened[...] = weighted_dos_broadened - - def __str__(self): - ret = ['{\n'] - ret.append(' matrix_weights : ') - ret.append(repr(self.matrix_weights)) - ret.append(',\n weighted_dos : ') - ret.append(repr(self.weighted_dos)) - ret.append(',\n weighted_dos_broadened : ') - ret.append(repr(self.weighted_dos_broadened)) - ret.append('}') - return ''.join(ret) - - _dt_array_initialisers = [] - - -od_core = Od_Core() - -class Od_Dos(f90wrap.runtime.FortranModule): - """ - Module od_dos - - - Defined at ../src/dos.f90 lines 24-323 - - """ - @staticmethod - def dos_calculate(): - """ - dos_calculate() - - - Defined at ../src/dos.f90 lines 35-153 - - - =============================================================================== - Main routine in dos module, drives the calculation of density of states for - both task : dos and also if it is required elsewhere. - ------------------------------------------------------------------------------- - Arguments: matrix_weigths (in) (opt) : LCAO or other weightings for DOS - weighted_dos (out)(opt) : Output DOS weigthed by matrix_weights - ------------------------------------------------------------------------------- - Parent Module Varables Used: mw, E, dos_adaptive, dos_fixed, dos_linear - intdos_adaptive, intdos_fixed, intdos_linear, efermi_fixed, efermi_adaptive - efermi_linear, delta_bins, calc_weighted_dos - ------------------------------------------------------------------------------- - Modules Used: see below - ------------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------------- - Necessary Conditions: One of linear, adaptive or fixed must be .true. - ------------------------------------------------------------------------------- - Known Worries: (1) If more than one of linear, adaptive or fixed are set it - uses the most complicated method. - (2) It should be possible to pass optioinal arguments to sub programs as - optional argumnets without checking whether they are there or not. g95 will - allow this behaviour. gfotran will not. - ------------------------------------------------------------------------------- - Written by : A J Morris December 2010 - =============================================================================== - """ - _OptaPyDOS.f90wrap_dos_calculate() - - @staticmethod - def write_dos(e, dos, intdos, dos_name): - """ - write_dos(e, dos, intdos, dos_name) - - - Defined at ../src/dos.f90 lines 156-257 - - Parameters - ---------- - e : float array - dos : float array - intdos : float array - dos_name : str - - =============================================================================== - This routine receives an energy scale, a density of states and a file name - and writes out the DOS to disk - ------------------------------------------------------------------------------- - Arguments: E (in) : The energy scale - dos (in) : The density of states - intdos (in) : The integrated DOS - dos_name(in) : Name of the output file - ------------------------------------------------------------------------------- - Parent Module Varables Used: None - ------------------------------------------------------------------------------- - Modules Used: See below - ------------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------------- - Necessary Conditions: None - ------------------------------------------------------------------------------- - Known Worries: None - ------------------------------------------------------------------------------- - Written by : A J Morris December 2010 - =============================================================================== - """ - _OptaPyDOS.f90wrap_write_dos(e=e, dos=dos, intdos=intdos, dos_name=dos_name) - - @staticmethod - def write_dos_xmgrace(dos_name, e, dos): - """ - write_dos_xmgrace(dos_name, e, dos) - - - Defined at ../src/dos.f90 lines 260-323 - - Parameters - ---------- - dos_name : str - e : float array - dos : float array - - =============================================================================== - """ - _OptaPyDOS.f90wrap_write_dos_xmgrace(dos_name=dos_name, e=e, dos=dos) - - _dt_array_initialisers = [] - - -od_dos = Od_Dos() - -class Od_Dos_Utils(f90wrap.runtime.FortranModule): - """ - Module od_dos_utils - - - Defined at ../src/dos_utils.f90 lines 34-1863 - - """ - @staticmethod - def dos_utils_calculate(): - """ - dos_utils_calculate() - - - Defined at ../src/dos_utils.f90 lines 92-297 - - - =============================================================================== - Main routine in dos module, drives the calculation of density of states for - both task : dos and also if it is required elsewhere. - ------------------------------------------------------------------------------- - Arguments: matrix_weigths (in) (opt) : LCAO or other weightings for DOS - weighted_dos (out)(opt) : Output DOS weigthed by matrix_weights - ------------------------------------------------------------------------------- - Parent Module Varables Used: mw, E, dos_adaptive, dos_fixed, dos_linear - intdos_adaptive, intdos_fixed, intdos_linear, efermi_fixed, efermi_adaptive - efermi_linear, delta_bins, calc_weighted_dos - ------------------------------------------------------------------------------- - Modules Used: see below - ------------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------------- - Necessary Conditions: One of linear, adaptive or fixed must be .true. - ------------------------------------------------------------------------------- - Known Worries: (1) If more than one of linear, adaptive or fixed are set it - uses the most complicated method. - (2) It should be possible to pass optioinal arguments to sub programs as - optional argumnets without checking whether they are there or not. g95 will - allow this behaviour. gfotran will not. - ------------------------------------------------------------------------------- - Written by : A J Morris December 2010 - =============================================================================== - """ - _OptaPyDOS.f90wrap_dos_utils_calculate() - - @staticmethod - def dos_utils_set_efermi(): - """ - dos_utils_set_efermi() - - - Defined at ../src/dos_utils.f90 lines 300-393 - - - =============================================================================== - """ - _OptaPyDOS.f90wrap_dos_utils_set_efermi() - - @staticmethod - def dos_utils_compute_dos_at_efermi(): - """ - dos_utils_compute_dos_at_efermi() - - - Defined at ../src/dos_utils.f90 lines 396-460 - - - =============================================================================== - """ - _OptaPyDOS.f90wrap_dos_utils_compute_dos_at_efermi() - - @staticmethod - def dos_utils_compute_bandgap(): - """ - dos_utils_compute_bandgap() - - - Defined at ../src/dos_utils.f90 lines 463-749 - - - =============================================================================== - Modified from LINDOS -- AJM 3rd June 2011 - Rewritten 31/1/12 AJM - """ - _OptaPyDOS.f90wrap_dos_utils_compute_bandgap() - - @staticmethod - def dos_utils_compute_band_energies(): - """ - dos_utils_compute_band_energies() - - - Defined at ../src/dos_utils.f90 lines 856-929 - - - =============================================================================== - High-level subroutine to compute band energies of the DOS calculated. - Calculates using the band_energies directly and compares with the - function calc_band_energies which does the low level computation on the DOS. - ------------------------------------------------------------------------------- - Arguments: None - ------------------------------------------------------------------------------- - Parent Module Varables Used: E,dos_fixed,dos_adaptive,dos_linear - ------------------------------------------------------------------------------- - Modules Used: See below - ------------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------------- - Necessary Conditions: E must be set - ------------------------------------------------------------------------------- - Known Worries: None - ------------------------------------------------------------------------------- - Written by : A J Morris December 2010 - =============================================================================== - """ - _OptaPyDOS.f90wrap_dos_utils_compute_band_energies() - - @staticmethod - def dos_utils_deallocate(): - """ - dos_utils_deallocate() - - - Defined at ../src/dos_utils.f90 lines 1113-1146 - - - """ - _OptaPyDOS.f90wrap_dos_utils_deallocate() - - @staticmethod - def doslin_sub_cell_corners(grad, step, energy, eigenv): - """ - doslin_sub_cell_corners(grad, step, energy, eigenv) - - - Defined at ../src/dos_utils.f90 lines 1333-1402 - - Parameters - ---------- - grad : float array - step : float array - energy : float - eigenv : float array - - =============================================================================== - A helper subroutine for calculated_dos, which is used for the linear - broadening method. This routine extrapolates the energies at the corner of the - sub cells by using the gradient at the centre of the cell - ------------------------------------------------------------------------------- - Arguments: grad (in) : The Gradient of the band at the centre of a sub-cell - step (in) : The directions to the edge of the sub_cell - energy (in) : The Band energy at the centre of the sub cell - EigenV (out): The Energies at the corners of the sub-cell - ------------------------------------------------------------------------------- - Parent Module Varables Used: None - ------------------------------------------------------------------------------- - Modules Used: See below - ------------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------------- - Necessary Conditions: None - ------------------------------------------------------------------------------- - Known Worries: None - ------------------------------------------------------------------------------- - Written by : A J Morris December 2010 Heavliy modified from LinDOS - =============================================================================== - """ - _OptaPyDOS.f90wrap_doslin_sub_cell_corners(grad=grad, step=step, energy=energy, \ - eigenv=eigenv) - - @staticmethod - def doslin(e0, e1, e2, e3, e4, e): - """ - doslin, int_bn = doslin(e0, e1, e2, e3, e4, e) - - - Defined at ../src/dos_utils.f90 lines 1405-1542 - - Parameters - ---------- - e0 : float - e1 : float - e2 : float - e3 : float - e4 : float - e : float - - Returns - ------- - doslin : float - int_bn : float - - =============================================================================== - Return the DoS contribution for a linear band portion and a cubic cell - ------------------------------------------------------------------------------- - Arguments: e0 (in) : Energy at centre of sub cell - e1,e2,e3,e4 (in) : Energies of the four lowest corners of the sub cell - e (in) : Energy at which DOS is evaluated - int (out): Integrated DOS contribution for energy, E) - (The function itself returns the DOS couribution for energy, E) - ------------------------------------------------------------------------------- - Parent Module Varables Used: None - ------------------------------------------------------------------------------- - Modules Used: See below - ------------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------------- - Necessary Conditions: None - ------------------------------------------------------------------------------- - Known Worries: None - ------------------------------------------------------------------------------- - Written by : C J Pickard. From LinDOS. Extra Comments A J Morris Sept 2010 - =============================================================================== - """ - doslin, int_bn = _OptaPyDOS.f90wrap_doslin(e0=e0, e1=e1, e2=e2, e3=e3, e4=e4, \ - e=e) - return doslin, int_bn - - @staticmethod - def dos_utils_calculate_at_e(energy, dos_at_e, weighted_dos_at_e=None): - """ - dos_utils_calculate_at_e(energy, dos_at_e[, weighted_dos_at_e]) - - - Defined at ../src/dos_utils.f90 lines 1545-1670 - - Parameters - ---------- - energy : float - dos_at_e : float array - weighted_dos_at_e : float array - - =============================================================================== - Main routine in dos module, drives the calculation of density of states for - both task : dos and also if it is required elsewhere. - ------------------------------------------------------------------------------- - Arguments: matrix_weigths (in) (opt) : LCAO or other weightings for DOS - weighted_dos (out)(opt) : Output DOS weigthed by matrix_weights - ------------------------------------------------------------------------------- - Parent Module Varables Used: mw, E, dos_adaptive, dos_fixed, dos_linear - intdos_adaptive, intdos_fixed, intdos_linear, efermi_fixed, efermi_adaptive - efermi_linear, delta_bins, calc_weighted_dos - ------------------------------------------------------------------------------- - Modules Used: see below - ------------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------------- - Necessary Conditions: One of linear, adaptive or fixed must be .true. - ------------------------------------------------------------------------------- - Known Worries: (1) If more than one of linear, adaptive or fixed are set it - uses the most complicated method. - (2) It should be possible to pass optioinal arguments to sub programs as - optional argumnets without checking whether they are there or not. g95 will - allow this behaviour. gfotran will not. - ------------------------------------------------------------------------------- - Written by : A J Morris December 2010 - =============================================================================== - """ - _OptaPyDOS.f90wrap_dos_utils_calculate_at_e(energy=energy, dos_at_e=dos_at_e, \ - weighted_dos_at_e=weighted_dos_at_e) - - @property - def dos_adaptive(self): - """ - Element dos_adaptive ftype=real(kind=dp) pytype=float - - - Defined at ../src/dos_utils.f90 line 47 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_dos_utils__array__dos_adaptive(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - dos_adaptive = self._arrays[array_handle] - else: - dos_adaptive = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_dos_utils__array__dos_adaptive) - self._arrays[array_handle] = dos_adaptive - return dos_adaptive - - @dos_adaptive.setter - def dos_adaptive(self, dos_adaptive): - self.dos_adaptive[...] = dos_adaptive - - @property - def dos_fixed(self): - """ - Element dos_fixed ftype=real(kind=dp) pytype=float - - - Defined at ../src/dos_utils.f90 line 48 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_dos_utils__array__dos_fixed(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - dos_fixed = self._arrays[array_handle] - else: - dos_fixed = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_dos_utils__array__dos_fixed) - self._arrays[array_handle] = dos_fixed - return dos_fixed - - @dos_fixed.setter - def dos_fixed(self, dos_fixed): - self.dos_fixed[...] = dos_fixed - - @property - def dos_linear(self): - """ - Element dos_linear ftype=real(kind=dp) pytype=float - - - Defined at ../src/dos_utils.f90 line 49 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_dos_utils__array__dos_linear(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - dos_linear = self._arrays[array_handle] - else: - dos_linear = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_dos_utils__array__dos_linear) - self._arrays[array_handle] = dos_linear - return dos_linear - - @dos_linear.setter - def dos_linear(self, dos_linear): - self.dos_linear[...] = dos_linear - - @property - def intdos_adaptive(self): - """ - Element intdos_adaptive ftype=real(kind=dp) pytype=float - - - Defined at ../src/dos_utils.f90 line 51 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_dos_utils__array__intdos_adaptive(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - intdos_adaptive = self._arrays[array_handle] - else: - intdos_adaptive = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_dos_utils__array__intdos_adaptive) - self._arrays[array_handle] = intdos_adaptive - return intdos_adaptive - - @intdos_adaptive.setter - def intdos_adaptive(self, intdos_adaptive): - self.intdos_adaptive[...] = intdos_adaptive - - @property - def intdos_fixed(self): - """ - Element intdos_fixed ftype=real(kind=dp) pytype=float - - - Defined at ../src/dos_utils.f90 line 52 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_dos_utils__array__intdos_fixed(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - intdos_fixed = self._arrays[array_handle] - else: - intdos_fixed = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_dos_utils__array__intdos_fixed) - self._arrays[array_handle] = intdos_fixed - return intdos_fixed - - @intdos_fixed.setter - def intdos_fixed(self, intdos_fixed): - self.intdos_fixed[...] = intdos_fixed - - @property - def intdos_linear(self): - """ - Element intdos_linear ftype=real(kind=dp) pytype=float - - - Defined at ../src/dos_utils.f90 line 53 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_dos_utils__array__intdos_linear(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - intdos_linear = self._arrays[array_handle] - else: - intdos_linear = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_dos_utils__array__intdos_linear) - self._arrays[array_handle] = intdos_linear - return intdos_linear - - @intdos_linear.setter - def intdos_linear(self, intdos_linear): - self.intdos_linear[...] = intdos_linear - - @property - def e(self): - """ - Element e ftype=real(kind=dp) pytype=float - - - Defined at ../src/dos_utils.f90 line 55 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_dos_utils__array__e(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - e = self._arrays[array_handle] - else: - e = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_dos_utils__array__e) - self._arrays[array_handle] = e - return e - - @e.setter - def e(self, e): - self.e[...] = e - - @property - def efermi_fixed(self): - """ - Element efermi_fixed ftype=real(kind=dp) pytype=float - - - Defined at ../src/dos_utils.f90 line 57 - - """ - return _OptaPyDOS.f90wrap_od_dos_utils__get__efermi_fixed() - - @efermi_fixed.setter - def efermi_fixed(self, efermi_fixed): - _OptaPyDOS.f90wrap_od_dos_utils__set__efermi_fixed(efermi_fixed) - - @property - def efermi_adaptive(self): - """ - Element efermi_adaptive ftype=real(kind=dp) pytype=float - - - Defined at ../src/dos_utils.f90 line 58 - - """ - return _OptaPyDOS.f90wrap_od_dos_utils__get__efermi_adaptive() - - @efermi_adaptive.setter - def efermi_adaptive(self, efermi_adaptive): - _OptaPyDOS.f90wrap_od_dos_utils__set__efermi_adaptive(efermi_adaptive) - - @property - def efermi_linear(self): - """ - Element efermi_linear ftype=real(kind=dp) pytype=float - - - Defined at ../src/dos_utils.f90 line 59 - - """ - return _OptaPyDOS.f90wrap_od_dos_utils__get__efermi_linear() - - @efermi_linear.setter - def efermi_linear(self, efermi_linear): - _OptaPyDOS.f90wrap_od_dos_utils__set__efermi_linear(efermi_linear) - - def __str__(self): - ret = ['{\n'] - ret.append(' dos_adaptive : ') - ret.append(repr(self.dos_adaptive)) - ret.append(',\n dos_fixed : ') - ret.append(repr(self.dos_fixed)) - ret.append(',\n dos_linear : ') - ret.append(repr(self.dos_linear)) - ret.append(',\n intdos_adaptive : ') - ret.append(repr(self.intdos_adaptive)) - ret.append(',\n intdos_fixed : ') - ret.append(repr(self.intdos_fixed)) - ret.append(',\n intdos_linear : ') - ret.append(repr(self.intdos_linear)) - ret.append(',\n e : ') - ret.append(repr(self.e)) - ret.append(',\n efermi_fixed : ') - ret.append(repr(self.efermi_fixed)) - ret.append(',\n efermi_adaptive : ') - ret.append(repr(self.efermi_adaptive)) - ret.append(',\n efermi_linear : ') - ret.append(repr(self.efermi_linear)) - ret.append('}') - return ''.join(ret) - - _dt_array_initialisers = [] - - -od_dos_utils = Od_Dos_Utils() - -class Od_Electronic(f90wrap.runtime.FortranModule): - """ - Module od_electronic - - - Defined at ../src/electronic.f90 lines 31-1078 - - """ - class Matrix_Weights_Array_Boundaries(f90wrap.runtime.FortranDerivedType): - """ - Type(name=matrix_weights_array_boundaries) - - - Defined at ../src/electronic.f90 lines 58-64 - - """ - def __init__(self, handle=None): - """ - self = Matrix_Weights_Array_Boundaries() - - - Defined at ../src/electronic.f90 lines 58-64 - - - Returns - ------- - this : Matrix_Weights_Array_Boundaries - Object to be constructed - - - Automatically generated constructor for matrix_weights_array_boundaries - """ - f90wrap.runtime.FortranDerivedType.__init__(self) - self._handle = _OptaPyDOS.f90wrap_matrix_weights_array_boundaries_initialise() - - def __del__(self): - """ - Destructor for class Matrix_Weights_Array_Boundaries - - - Defined at ../src/electronic.f90 lines 58-64 - - Parameters - ---------- - this : Matrix_Weights_Array_Boundaries - Object to be destructed - - - Automatically generated destructor for matrix_weights_array_boundaries - """ - if self._alloc: - _OptaPyDOS.f90wrap_matrix_weights_array_boundaries_finalise(this=self._handle) - - @property - def norbitals(self): - """ - Element norbitals ftype=integer pytype=int - - - Defined at ../src/electronic.f90 line 59 - - """ - return \ - _OptaPyDOS.f90wrap_matrix_weights_array_boundaries__get__norbitals(self._handle) - - @norbitals.setter - def norbitals(self, norbitals): - \ - _OptaPyDOS.f90wrap_matrix_weights_array_boundaries__set__norbitals(self._handle, \ - norbitals) - - @property - def nbands(self): - """ - Element nbands ftype=integer pytype=int - - - Defined at ../src/electronic.f90 line 60 - - """ - return \ - _OptaPyDOS.f90wrap_matrix_weights_array_boundaries__get__nbands(self._handle) - - @nbands.setter - def nbands(self, nbands): - _OptaPyDOS.f90wrap_matrix_weights_array_boundaries__set__nbands(self._handle, \ - nbands) - - @property - def nkpoints(self): - """ - Element nkpoints ftype=integer pytype=int - - - Defined at ../src/electronic.f90 line 61 - - """ - return \ - _OptaPyDOS.f90wrap_matrix_weights_array_boundaries__get__nkpoints(self._handle) - - @nkpoints.setter - def nkpoints(self, nkpoints): - _OptaPyDOS.f90wrap_matrix_weights_array_boundaries__set__nkpoints(self._handle, \ - nkpoints) - - @property - def nspins(self): - """ - Element nspins ftype=integer pytype=int - - - Defined at ../src/electronic.f90 line 62 - - """ - return \ - _OptaPyDOS.f90wrap_matrix_weights_array_boundaries__get__nspins(self._handle) - - @nspins.setter - def nspins(self, nspins): - _OptaPyDOS.f90wrap_matrix_weights_array_boundaries__set__nspins(self._handle, \ - nspins) - - def __str__(self): - ret = ['{\n'] - ret.append(' norbitals : ') - ret.append(repr(self.norbitals)) - ret.append(',\n nbands : ') - ret.append(repr(self.nbands)) - ret.append(',\n nkpoints : ') - ret.append(repr(self.nkpoints)) - ret.append(',\n nspins : ') - ret.append(repr(self.nspins)) - ret.append('}') - return ''.join(ret) - - _dt_array_initialisers = [] - - class Orbitals(f90wrap.runtime.FortranDerivedType): - """ - Type(name=orbitals) - - - Defined at ../src/electronic.f90 lines 66-74 - - """ - def __init__(self, handle=None): - """ - self = Orbitals() - - - Defined at ../src/electronic.f90 lines 66-74 - - - Returns - ------- - this : Orbitals - Object to be constructed - - - Automatically generated constructor for orbitals - """ - f90wrap.runtime.FortranDerivedType.__init__(self) - self._handle = _OptaPyDOS.f90wrap_orbitals_initialise() - - def __del__(self): - """ - Destructor for class Orbitals - - - Defined at ../src/electronic.f90 lines 66-74 - - Parameters - ---------- - this : Orbitals - Object to be destructed - - - Automatically generated destructor for orbitals - """ - if self._alloc: - _OptaPyDOS.f90wrap_orbitals_finalise(this=self._handle) - - @property - def ion_no(self): - """ - Element ion_no ftype=integer pytype=int - - - Defined at ../src/electronic.f90 line 67 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_orbitals__array__ion_no(self._handle) - if array_handle in self._arrays: - ion_no = self._arrays[array_handle] - else: - ion_no = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - self._handle, - _OptaPyDOS.f90wrap_orbitals__array__ion_no) - self._arrays[array_handle] = ion_no - return ion_no - - @ion_no.setter - def ion_no(self, ion_no): - self.ion_no[...] = ion_no - - @property - def species_no(self): - """ - Element species_no ftype=integer pytype=int - - - Defined at ../src/electronic.f90 line 68 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_orbitals__array__species_no(self._handle) - if array_handle in self._arrays: - species_no = self._arrays[array_handle] - else: - species_no = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - self._handle, - _OptaPyDOS.f90wrap_orbitals__array__species_no) - self._arrays[array_handle] = species_no - return species_no - - @species_no.setter - def species_no(self, species_no): - self.species_no[...] = species_no - - @property - def rank_in_species(self): - """ - Element rank_in_species ftype=integer pytype=int - - - Defined at ../src/electronic.f90 line 69 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_orbitals__array__rank_in_species(self._handle) - if array_handle in self._arrays: - rank_in_species = self._arrays[array_handle] - else: - rank_in_species = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - self._handle, - _OptaPyDOS.f90wrap_orbitals__array__rank_in_species) - self._arrays[array_handle] = rank_in_species - return rank_in_species - - @rank_in_species.setter - def rank_in_species(self, rank_in_species): - self.rank_in_species[...] = rank_in_species - - @property - def am_channel(self): - """ - Element am_channel ftype=integer pytype=int - - - Defined at ../src/electronic.f90 line 70 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_orbitals__array__am_channel(self._handle) - if array_handle in self._arrays: - am_channel = self._arrays[array_handle] - else: - am_channel = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - self._handle, - _OptaPyDOS.f90wrap_orbitals__array__am_channel) - self._arrays[array_handle] = am_channel - return am_channel - - @am_channel.setter - def am_channel(self, am_channel): - self.am_channel[...] = am_channel - - @property - def shell(self): - """ - Element shell ftype=integer pytype=int - - - Defined at ../src/electronic.f90 line 71 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_orbitals__array__shell(self._handle) - if array_handle in self._arrays: - shell = self._arrays[array_handle] - else: - shell = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - self._handle, - _OptaPyDOS.f90wrap_orbitals__array__shell) - self._arrays[array_handle] = shell - return shell - - @shell.setter - def shell(self, shell): - self.shell[...] = shell - - @property - def am_channel_name(self): - """ - Element am_channel_name ftype=character(len=10) pytype=str - - - Defined at ../src/electronic.f90 line 72 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_orbitals__array__am_channel_name(self._handle) - if array_handle in self._arrays: - am_channel_name = self._arrays[array_handle] - else: - am_channel_name = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - self._handle, - _OptaPyDOS.f90wrap_orbitals__array__am_channel_name) - self._arrays[array_handle] = am_channel_name - return am_channel_name - - @am_channel_name.setter - def am_channel_name(self, am_channel_name): - self.am_channel_name[...] = am_channel_name - - def __str__(self): - ret = ['{\n'] - ret.append(' ion_no : ') - ret.append(repr(self.ion_no)) - ret.append(',\n species_no : ') - ret.append(repr(self.species_no)) - ret.append(',\n rank_in_species : ') - ret.append(repr(self.rank_in_species)) - ret.append(',\n am_channel : ') - ret.append(repr(self.am_channel)) - ret.append(',\n shell : ') - ret.append(repr(self.shell)) - ret.append(',\n am_channel_name : ') - ret.append(repr(self.am_channel_name)) - ret.append('}') - return ''.join(ret) - - _dt_array_initialisers = [] - - @staticmethod - def elec_report_parameters(): - """ - elec_report_parameters() - - - Defined at ../src/electronic.f90 lines 108-151 - - - ========================================================================= - Report the electronic properties in the calculation - ------------------------------------------------------------------------- - Arguments: None - ------------------------------------------------------------------------- - Parent module variables nbands,num_electrons,nkpoints,kpoint_grid_dim - ------------------------------------------------------------------------- - Modules used: See below - ------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------- - Necessary conditions: None - ------------------------------------------------------------------------- - Known Worries: None - ------------------------------------------------------------------------- - Written by A J Morris Dec 2010 - ========================================================================= - """ - _OptaPyDOS.f90wrap_elec_report_parameters() - - @staticmethod - def elec_read_band_gradient(): - """ - elec_read_band_gradient() - - - Defined at ../src/electronic.f90 lines 154-282 - - - ========================================================================= - Read the .cst_ome file in paralell if appropriate. These are the - gradients of the bands at each kpoint. - ------------------------------------------------------------------------- - Arguments: None - ------------------------------------------------------------------------- - Parent module variables: band_gradient,nspins,nbands - ------------------------------------------------------------------------- - Modules used: See below - ------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------- - Necessary conditions: None - ------------------------------------------------------------------------- - Known Worries: None - ------------------------------------------------------------------------- - Written by A J Morris Dec 2010 - ========================================================================= - """ - _OptaPyDOS.f90wrap_elec_read_band_gradient() - - @staticmethod - def elec_read_optical_mat(): - """ - elec_read_optical_mat() - - - Defined at ../src/electronic.f90 lines 285-429 - - - ========================================================================= - Read the .cst_ome file in paralell if appropriate. These are the - gradients of the bands at each kpoint. - ------------------------------------------------------------------------- - Arguments: None - ------------------------------------------------------------------------- - Parent module variables: band_gradient,nspins,nbands - ------------------------------------------------------------------------- - Modules used: See below - ------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------- - Necessary conditions: None - ------------------------------------------------------------------------- - Known Worries: None - ------------------------------------------------------------------------- - Written by A J Morris Dec 2010 - ========================================================================= - """ - _OptaPyDOS.f90wrap_elec_read_optical_mat() - - @staticmethod - def elec_read_band_energy(): - """ - elec_read_band_energy() - - - Defined at ../src/electronic.f90 lines 432-608 - - - ========================================================================= - Read the .bands file in the kpoint list, kpoint weights and band energies - also obtain, nkpoints, nspins, num_electrons(:),nbands, efermi_castep - ------------------------------------------------------------------------- - Arguments: None - ------------------------------------------------------------------------- - Parent module variables: band_energy, efermi_castep, num_electrons - spin_polarised, electrons_per_state, nspins,nbands - ------------------------------------------------------------------------- - Modules used: See below - ------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------- - Necessary conditions: None - ------------------------------------------------------------------------- - Known Worries: None - ------------------------------------------------------------------------- - Written by A J Morris Dec 2010 - ========================================================================= - """ - _OptaPyDOS.f90wrap_elec_read_band_energy() - - @staticmethod - def elec_read_elnes_mat(): - """ - elec_read_elnes_mat() - - - Defined at ../src/electronic.f90 lines 611-852 - - - ========================================================================= - Read the .bands file in the kpoint list, kpoint weights and band energies - also obtain, nkpoints, nspins, num_electrons(:),nbands, efermi_castep - ------------------------------------------------------------------------- - Arguments: None - ------------------------------------------------------------------------- - Parent module variables: band_energy, efermi_castep, num_electrons - spin_polarised, electrons_per_state, nspins,nbands - ------------------------------------------------------------------------- - Modules used: See below - ------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------- - Necessary conditions: None - ------------------------------------------------------------------------- - Known Worries: None - ------------------------------------------------------------------------- - Written by A J Morris Dec 2010 - ========================================================================= - """ - _OptaPyDOS.f90wrap_elec_read_elnes_mat() - - @staticmethod - def elec_pdos_read(): - """ - elec_pdos_read() - - - Defined at ../src/electronic.f90 lines 855-1015 - - - ========================================================================= - Read in the full pdos_weights. Write out any variables that we find on the - way. These will be checked for consistency in the dos module. We can't do it - yet as we haven't read the bands file. - ------------------------------------------------------------------------- - Arguments: None - ------------------------------------------------------------------------- - Parent module variables: pw, pdos_weights, pdos_orbital - ------------------------------------------------------------------------- - Modules used: See below - ------------------------------------------------------------------------- - Key Internal Variables: None - ------------------------------------------------------------------------- - Necessary conditions: None - ------------------------------------------------------------------------- - Known Worries: None - ------------------------------------------------------------------------- - Written by A J Morris Dec 2010 - ========================================================================= - """ - _OptaPyDOS.f90wrap_elec_pdos_read() - - @staticmethod - def elec_dealloc_pdos(): - """ - elec_dealloc_pdos() - - - Defined at ../src/electronic.f90 lines 1017-1034 - - - """ - _OptaPyDOS.f90wrap_elec_dealloc_pdos() - - @staticmethod - def elec_dealloc_elnes(): - """ - elec_dealloc_elnes() - - - Defined at ../src/electronic.f90 lines 1036-1052 - - - """ - _OptaPyDOS.f90wrap_elec_dealloc_elnes() - - @staticmethod - def elec_dealloc_band_gradient(): - """ - elec_dealloc_band_gradient() - - - Defined at ../src/electronic.f90 lines 1054-1064 - - - """ - _OptaPyDOS.f90wrap_elec_dealloc_band_gradient() - - @staticmethod - def elec_dealloc_optical(): - """ - elec_dealloc_optical() - - - Defined at ../src/electronic.f90 lines 1066-1078 - - - """ - _OptaPyDOS.f90wrap_elec_dealloc_optical() - - @property - def band_energy(self): - """ - Element band_energy ftype=real(kind=dp) pytype=float - - - Defined at ../src/electronic.f90 line 38 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_electronic__array__band_energy(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - band_energy = self._arrays[array_handle] - else: - band_energy = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_electronic__array__band_energy) - self._arrays[array_handle] = band_energy - return band_energy - - @band_energy.setter - def band_energy(self, band_energy): - self.band_energy[...] = band_energy - - @property - def band_gradient(self): - """ - Element band_gradient ftype=real(kind=dp) pytype=float - - - Defined at ../src/electronic.f90 line 39 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_electronic__array__band_gradient(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - band_gradient = self._arrays[array_handle] - else: - band_gradient = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_electronic__array__band_gradient) - self._arrays[array_handle] = band_gradient - return band_gradient - - @band_gradient.setter - def band_gradient(self, band_gradient): - self.band_gradient[...] = band_gradient - - @property - def optical_mat(self): - """ - Element optical_mat ftype=complex(kind=dp) pytype=complex - - - Defined at ../src/electronic.f90 line 40 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_electronic__array__optical_mat(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - optical_mat = self._arrays[array_handle] - else: - optical_mat = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_electronic__array__optical_mat) - self._arrays[array_handle] = optical_mat - return optical_mat - - @optical_mat.setter - def optical_mat(self, optical_mat): - self.optical_mat[...] = optical_mat - - @property - def elnes_mat(self): - """ - Element elnes_mat ftype=complex(kind=dp) pytype=complex - - - Defined at ../src/electronic.f90 line 41 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_electronic__array__elnes_mat(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - elnes_mat = self._arrays[array_handle] - else: - elnes_mat = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_electronic__array__elnes_mat) - self._arrays[array_handle] = elnes_mat - return elnes_mat - - @elnes_mat.setter - def elnes_mat(self, elnes_mat): - self.elnes_mat[...] = elnes_mat - - @property - def efermi(self): - """ - Element efermi ftype=real(kind=dp) pytype=float - - - Defined at ../src/electronic.f90 line 43 - - """ - return _OptaPyDOS.f90wrap_od_electronic__get__efermi() - - @efermi.setter - def efermi(self, efermi): - _OptaPyDOS.f90wrap_od_electronic__set__efermi(efermi) - - @property - def efermi_set(self): - """ - Element efermi_set ftype=logical pytype=bool - - - Defined at ../src/electronic.f90 line 44 - - """ - return _OptaPyDOS.f90wrap_od_electronic__get__efermi_set() - - @efermi_set.setter - def efermi_set(self, efermi_set): - _OptaPyDOS.f90wrap_od_electronic__set__efermi_set(efermi_set) - - @property - def unshifted_efermi(self): - """ - Element unshifted_efermi ftype=real(kind=dp) pytype=float - - - Defined at ../src/electronic.f90 line 45 - - """ - return _OptaPyDOS.f90wrap_od_electronic__get__unshifted_efermi() - - @unshifted_efermi.setter - def unshifted_efermi(self, unshifted_efermi): - _OptaPyDOS.f90wrap_od_electronic__set__unshifted_efermi(unshifted_efermi) - - @property - def efermi_castep(self): - """ - Element efermi_castep ftype=real(kind=dp) pytype=float - - - Defined at ../src/electronic.f90 line 46 - - """ - return _OptaPyDOS.f90wrap_od_electronic__get__efermi_castep() - - @efermi_castep.setter - def efermi_castep(self, efermi_castep): - _OptaPyDOS.f90wrap_od_electronic__set__efermi_castep(efermi_castep) - - @property - def num_electrons(self): - """ - Element num_electrons ftype=real(kind=dp) pytype=float - - - Defined at ../src/electronic.f90 line 48 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_electronic__array__num_electrons(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - num_electrons = self._arrays[array_handle] - else: - num_electrons = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_electronic__array__num_electrons) - self._arrays[array_handle] = num_electrons - return num_electrons - - @num_electrons.setter - def num_electrons(self, num_electrons): - self.num_electrons[...] = num_electrons - - @property - def nbands(self): - """ - Element nbands ftype=integer pytype=int - - - Defined at ../src/electronic.f90 line 51 - - """ - return _OptaPyDOS.f90wrap_od_electronic__get__nbands() - - @nbands.setter - def nbands(self, nbands): - _OptaPyDOS.f90wrap_od_electronic__set__nbands(nbands) - - @property - def nspins(self): - """ - Element nspins ftype=integer pytype=int - - - Defined at ../src/electronic.f90 line 51 - - """ - return _OptaPyDOS.f90wrap_od_electronic__get__nspins() - - @nspins.setter - def nspins(self, nspins): - _OptaPyDOS.f90wrap_od_electronic__set__nspins(nspins) - - @property - def electrons_per_state(self): - """ - Element electrons_per_state ftype=real(kind=dp) pytype=float - - - Defined at ../src/electronic.f90 line 52 - - """ - return _OptaPyDOS.f90wrap_od_electronic__get__electrons_per_state() - - @electrons_per_state.setter - def electrons_per_state(self, electrons_per_state): - _OptaPyDOS.f90wrap_od_electronic__set__electrons_per_state(electrons_per_state) - - @property - def spin_polarised(self): - """ - Element spin_polarised ftype=logical pytype=bool - - - Defined at ../src/electronic.f90 line 54 - - """ - return _OptaPyDOS.f90wrap_od_electronic__get__spin_polarised() - - @spin_polarised.setter - def spin_polarised(self, spin_polarised): - _OptaPyDOS.f90wrap_od_electronic__set__spin_polarised(spin_polarised) - - @property - def pdos_weights(self): - """ - Element pdos_weights ftype=real(kind=dp) pytype=float - - - Defined at ../src/electronic.f90 line 77 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_electronic__array__pdos_weights(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - pdos_weights = self._arrays[array_handle] - else: - pdos_weights = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_electronic__array__pdos_weights) - self._arrays[array_handle] = pdos_weights - return pdos_weights - - @pdos_weights.setter - def pdos_weights(self, pdos_weights): - self.pdos_weights[...] = pdos_weights - - @property - def all_kpoints(self): - """ - Element all_kpoints ftype=real(kind=dp) pytype=float - - - Defined at ../src/electronic.f90 line 82 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_electronic__array__all_kpoints(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - all_kpoints = self._arrays[array_handle] - else: - all_kpoints = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_electronic__array__all_kpoints) - self._arrays[array_handle] = all_kpoints - return all_kpoints - - @all_kpoints.setter - def all_kpoints(self, all_kpoints): - self.all_kpoints[...] = all_kpoints - - def __str__(self): - ret = ['{\n'] - ret.append(' band_energy : ') - ret.append(repr(self.band_energy)) - ret.append(',\n band_gradient : ') - ret.append(repr(self.band_gradient)) - ret.append(',\n optical_mat : ') - ret.append(repr(self.optical_mat)) - ret.append(',\n elnes_mat : ') - ret.append(repr(self.elnes_mat)) - ret.append(',\n efermi : ') - ret.append(repr(self.efermi)) - ret.append(',\n efermi_set : ') - ret.append(repr(self.efermi_set)) - ret.append(',\n unshifted_efermi : ') - ret.append(repr(self.unshifted_efermi)) - ret.append(',\n efermi_castep : ') - ret.append(repr(self.efermi_castep)) - ret.append(',\n num_electrons : ') - ret.append(repr(self.num_electrons)) - ret.append(',\n nbands : ') - ret.append(repr(self.nbands)) - ret.append(',\n nspins : ') - ret.append(repr(self.nspins)) - ret.append(',\n electrons_per_state : ') - ret.append(repr(self.electrons_per_state)) - ret.append(',\n spin_polarised : ') - ret.append(repr(self.spin_polarised)) - ret.append(',\n pdos_weights : ') - ret.append(repr(self.pdos_weights)) - ret.append(',\n all_kpoints : ') - ret.append(repr(self.all_kpoints)) - ret.append('}') - return ''.join(ret) - - _dt_array_initialisers = [] - - -od_electronic = Od_Electronic() - -class Od_Io(f90wrap.runtime.FortranModule): - """ - Module od_io - - - Defined at ../src/io.f90 lines 36-187 - - """ - @staticmethod - def io_get_seedname(): - """ - io_get_seedname() - - - Defined at ../src/io.f90 lines 59-85 - - - ================================================================== - Get the seedname from the commandline - Note iargc and getarg are not standard - Some platforms require them to be external or provide - equivalent routines. Not a problem in f2003 - =================================================================== - """ - _OptaPyDOS.f90wrap_io_get_seedname() - - @staticmethod - def io_error(error_msg): - """ - io_error(error_msg) - - - Defined at ../src/io.f90 lines 88-105 - - Parameters - ---------- - error_msg : str - - ================================================================== - Aborts giving error message - =================================================================== - """ - _OptaPyDOS.f90wrap_io_error(error_msg=error_msg) - - @staticmethod - def io_date(): - """ - cdate, ctime = io_date() - - - Defined at ../src/io.f90 lines 108-130 - - - Returns - ------- - cdate : str - ctime : str - - ================================================================== - Returns two strings containing the date and the time - in human-readable format. Uses a standard f90 call. - =================================================================== - """ - cdate, ctime = _OptaPyDOS.f90wrap_io_date() - return cdate, ctime - - @staticmethod - def io_time(): - """ - io_time = io_time() - - - Defined at ../src/io.f90 lines 133-161 - - - Returns - ------- - io_time : float - - ================================================================== - Returns elapsed CPU time in seconds since its first call - uses standard f90 call - =================================================================== - """ - io_time = _OptaPyDOS.f90wrap_io_time() - return io_time - - @staticmethod - def io_file_unit(): - """ - io_file_unit = io_file_unit() - - - Defined at ../src/io.f90 lines 164-187 - - - Returns - ------- - io_file_unit : int - - ================================================================== - Returns an unused unit number - (so we can open a file on that unit - =================================================================== - """ - io_file_unit = _OptaPyDOS.f90wrap_io_file_unit() - return io_file_unit - - @property - def stdout(self): - """ - Element stdout ftype=integer pytype=int - - - Defined at ../src/io.f90 line 44 - - """ - return _OptaPyDOS.f90wrap_od_io__get__stdout() - - @stdout.setter - def stdout(self, stdout): - _OptaPyDOS.f90wrap_od_io__set__stdout(stdout) - - @property - def stderr(self): - """ - Element stderr ftype=integer pytype=int - - - Defined at ../src/io.f90 line 45 - - """ - return _OptaPyDOS.f90wrap_od_io__get__stderr() - - @stderr.setter - def stderr(self, stderr): - _OptaPyDOS.f90wrap_od_io__set__stderr(stderr) - - @property - def seedname(self): - """ - Element seedname ftype=character(len=50) pytype=str - - - Defined at ../src/io.f90 line 46 - - """ - return _OptaPyDOS.f90wrap_od_io__get__seedname() - - @seedname.setter - def seedname(self, seedname): - _OptaPyDOS.f90wrap_od_io__set__seedname(seedname) - - @property - def maxlen(self): - """ - Element maxlen ftype=integer pytype=int - - - Defined at ../src/io.f90 line 47 - - """ - return _OptaPyDOS.f90wrap_od_io__get__maxlen() - - @property - def filename_len(self): - """ - Element filename_len ftype=integer pytype=int - - - Defined at ../src/io.f90 line 48 - - """ - return _OptaPyDOS.f90wrap_od_io__get__filename_len() - - def __str__(self): - ret = ['{\n'] - ret.append(' stdout : ') - ret.append(repr(self.stdout)) - ret.append(',\n stderr : ') - ret.append(repr(self.stderr)) - ret.append(',\n seedname : ') - ret.append(repr(self.seedname)) - ret.append(',\n maxlen : ') - ret.append(repr(self.maxlen)) - ret.append(',\n filename_len : ') - ret.append(repr(self.filename_len)) - ret.append('}') - return ''.join(ret) - - _dt_array_initialisers = [] - - -od_io = Od_Io() - -class Od_Jdos(f90wrap.runtime.FortranModule): - """ - Module od_jdos - - - Defined at ../src/jdos.f90 lines 24-206 - - """ - @staticmethod - def jdos_calculate(): - """ - jdos_calculate() - - - Defined at ../src/jdos.f90 lines 35-74 - - - =============================================================================== - """ - _OptaPyDOS.f90wrap_jdos_calculate() - - @staticmethod - def write_jdos(e, dos, dos_name): - """ - write_jdos(e, dos, dos_name) - - - Defined at ../src/jdos.f90 lines 77-149 - - Parameters - ---------- - e : float array - dos : float array - dos_name : str - - =============================================================================== - This routine receives an energy scale, a density of states and a file name - and writes out the DOS to disk - =============================================================================== - """ - _OptaPyDOS.f90wrap_write_jdos(e=e, dos=dos, dos_name=dos_name) - - @staticmethod - def write_jdos_xmgrace(dos_name, e, dos): - """ - write_jdos_xmgrace(dos_name, e, dos) - - - Defined at ../src/jdos.f90 lines 154-206 - - Parameters - ---------- - dos_name : str - e : float array - dos : float array - - =============================================================================== - """ - _OptaPyDOS.f90wrap_write_jdos_xmgrace(dos_name=dos_name, e=e, dos=dos) - - _dt_array_initialisers = [] - - -od_jdos = Od_Jdos() - -class Od_Jdos_Utils(f90wrap.runtime.FortranModule): - """ - Module od_jdos_utils - - - Defined at ../src/jdos_utils.f90 lines 31-465 - - """ - @staticmethod - def jdos_utils_calculate(matrix_weights=None): - """ - jdos_utils_calculate([matrix_weights]) - - - Defined at ../src/jdos_utils.f90 lines 64-184 - - Parameters - ---------- - matrix_weights : float array - - =============================================================================== - Main routine in dos module, drives the calculation of Density of states for - both task : dos and also if it is required elsewhere. - =============================================================================== - """ - _OptaPyDOS.f90wrap_jdos_utils_calculate(matrix_weights=matrix_weights) - - @staticmethod - def setup_energy_scale(): - """ - setup_energy_scale() - - - Defined at ../src/jdos_utils.f90 lines 187-243 - - - =============================================================================== - Sets up all broadening independent DOS concerns - Calls the relevant dos calculator. - =============================================================================== - """ - _OptaPyDOS.f90wrap_setup_energy_scale() - - @staticmethod - def jdos_deallocate(): - """ - jdos_deallocate() - - - Defined at ../src/jdos_utils.f90 lines 265-291 - - - =============================================================================== - =============================================================================== - """ - _OptaPyDOS.f90wrap_jdos_deallocate() - - @property - def jdos_adaptive(self): - """ - Element jdos_adaptive ftype=real(kind=dp) pytype=float - - - Defined at ../src/jdos_utils.f90 line 40 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_jdos_utils__array__jdos_adaptive(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - jdos_adaptive = self._arrays[array_handle] - else: - jdos_adaptive = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_jdos_utils__array__jdos_adaptive) - self._arrays[array_handle] = jdos_adaptive - return jdos_adaptive - - @jdos_adaptive.setter - def jdos_adaptive(self, jdos_adaptive): - self.jdos_adaptive[...] = jdos_adaptive - - @property - def jdos_fixed(self): - """ - Element jdos_fixed ftype=real(kind=dp) pytype=float - - - Defined at ../src/jdos_utils.f90 line 41 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_jdos_utils__array__jdos_fixed(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - jdos_fixed = self._arrays[array_handle] - else: - jdos_fixed = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_jdos_utils__array__jdos_fixed) - self._arrays[array_handle] = jdos_fixed - return jdos_fixed - - @jdos_fixed.setter - def jdos_fixed(self, jdos_fixed): - self.jdos_fixed[...] = jdos_fixed - - @property - def jdos_linear(self): - """ - Element jdos_linear ftype=real(kind=dp) pytype=float - - - Defined at ../src/jdos_utils.f90 line 42 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_jdos_utils__array__jdos_linear(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - jdos_linear = self._arrays[array_handle] - else: - jdos_linear = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_jdos_utils__array__jdos_linear) - self._arrays[array_handle] = jdos_linear - return jdos_linear - - @jdos_linear.setter - def jdos_linear(self, jdos_linear): - self.jdos_linear[...] = jdos_linear - - @property - def jdos_nbins(self): - """ - Element jdos_nbins ftype=integer pytype=int - - - Defined at ../src/jdos_utils.f90 line 44 - - """ - return _OptaPyDOS.f90wrap_od_jdos_utils__get__jdos_nbins() - - @jdos_nbins.setter - def jdos_nbins(self, jdos_nbins): - _OptaPyDOS.f90wrap_od_jdos_utils__set__jdos_nbins(jdos_nbins) - - @property - def e(self): - """ - Element e ftype=real(kind=dp) pytype=float - - - Defined at ../src/jdos_utils.f90 line 46 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_jdos_utils__array__e(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - e = self._arrays[array_handle] - else: - e = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_jdos_utils__array__e) - self._arrays[array_handle] = e - return e - - @e.setter - def e(self, e): - self.e[...] = e - - @property - def delta_bins(self): - """ - Element delta_bins ftype=real(kind=dp) pytype=float - - - Defined at ../src/jdos_utils.f90 line 56 - - """ - return _OptaPyDOS.f90wrap_od_jdos_utils__get__delta_bins() - - @delta_bins.setter - def delta_bins(self, delta_bins): - _OptaPyDOS.f90wrap_od_jdos_utils__set__delta_bins(delta_bins) - - @property - def calc_weighted_jdos(self): - """ - Element calc_weighted_jdos ftype=logical pytype=bool - - - Defined at ../src/jdos_utils.f90 line 57 - - """ - return _OptaPyDOS.f90wrap_od_jdos_utils__get__calc_weighted_jdos() - - @calc_weighted_jdos.setter - def calc_weighted_jdos(self, calc_weighted_jdos): - _OptaPyDOS.f90wrap_od_jdos_utils__set__calc_weighted_jdos(calc_weighted_jdos) - - @property - def vb_max(self): - """ - Element vb_max ftype=integer pytype=int - - - Defined at ../src/jdos_utils.f90 line 58 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_jdos_utils__array__vb_max(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - vb_max = self._arrays[array_handle] - else: - vb_max = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_jdos_utils__array__vb_max) - self._arrays[array_handle] = vb_max - return vb_max - - @vb_max.setter - def vb_max(self, vb_max): - self.vb_max[...] = vb_max - - def __str__(self): - ret = ['{\n'] - ret.append(' jdos_adaptive : ') - ret.append(repr(self.jdos_adaptive)) - ret.append(',\n jdos_fixed : ') - ret.append(repr(self.jdos_fixed)) - ret.append(',\n jdos_linear : ') - ret.append(repr(self.jdos_linear)) - ret.append(',\n jdos_nbins : ') - ret.append(repr(self.jdos_nbins)) - ret.append(',\n e : ') - ret.append(repr(self.e)) - ret.append(',\n delta_bins : ') - ret.append(repr(self.delta_bins)) - ret.append(',\n calc_weighted_jdos : ') - ret.append(repr(self.calc_weighted_jdos)) - ret.append(',\n vb_max : ') - ret.append(repr(self.vb_max)) - ret.append('}') - return ''.join(ret) - - _dt_array_initialisers = [] - - -od_jdos_utils = Od_Jdos_Utils() - -class Od_Optics(f90wrap.runtime.FortranModule): - """ - Module od_optics - - - Defined at ../src/optics.f90 lines 24-1421 - - """ - @staticmethod - def optics_calculate(): - """ - optics_calculate() - - - Defined at ../src/optics.f90 lines 78-155 - - - """ - _OptaPyDOS.f90wrap_optics_calculate() - - @property - def matrix_weights(self): - """ - Element matrix_weights ftype=real(kind=dp) pytype=float - - - Defined at ../src/optics.f90 line 46 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_optics__array__matrix_weights(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - matrix_weights = self._arrays[array_handle] - else: - matrix_weights = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_optics__array__matrix_weights) - self._arrays[array_handle] = matrix_weights - return matrix_weights - - @matrix_weights.setter - def matrix_weights(self, matrix_weights): - self.matrix_weights[...] = matrix_weights - - @property - def dos_matrix_weights(self): - """ - Element dos_matrix_weights ftype=real(kind=dp) pytype=float - - - Defined at ../src/optics.f90 line 47 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_optics__array__dos_matrix_weights(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - dos_matrix_weights = self._arrays[array_handle] - else: - dos_matrix_weights = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_optics__array__dos_matrix_weights) - self._arrays[array_handle] = dos_matrix_weights - return dos_matrix_weights - - @dos_matrix_weights.setter - def dos_matrix_weights(self, dos_matrix_weights): - self.dos_matrix_weights[...] = dos_matrix_weights - - @property - def weighted_jdos(self): - """ - Element weighted_jdos ftype=real(kind=dp) pytype=float - - - Defined at ../src/optics.f90 line 48 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_optics__array__weighted_jdos(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - weighted_jdos = self._arrays[array_handle] - else: - weighted_jdos = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_optics__array__weighted_jdos) - self._arrays[array_handle] = weighted_jdos - return weighted_jdos - - @weighted_jdos.setter - def weighted_jdos(self, weighted_jdos): - self.weighted_jdos[...] = weighted_jdos - - @property - def weighted_dos_at_e(self): - """ - Element weighted_dos_at_e ftype=real(kind=dp) pytype=float - - - Defined at ../src/optics.f90 line 49 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_optics__array__weighted_dos_at_e(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - weighted_dos_at_e = self._arrays[array_handle] - else: - weighted_dos_at_e = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_optics__array__weighted_dos_at_e) - self._arrays[array_handle] = weighted_dos_at_e - return weighted_dos_at_e - - @weighted_dos_at_e.setter - def weighted_dos_at_e(self, weighted_dos_at_e): - self.weighted_dos_at_e[...] = weighted_dos_at_e - - @property - def dos_at_e(self): - """ - Element dos_at_e ftype=real(kind=dp) pytype=float - - - Defined at ../src/optics.f90 line 50 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_optics__array__dos_at_e(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - dos_at_e = self._arrays[array_handle] - else: - dos_at_e = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_optics__array__dos_at_e) - self._arrays[array_handle] = dos_at_e - return dos_at_e - - @dos_at_e.setter - def dos_at_e(self, dos_at_e): - self.dos_at_e[...] = dos_at_e - - @property - def epsilon(self): - """ - Element epsilon ftype=real(kind=dp) pytype=float - - - Defined at ../src/optics.f90 line 52 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_optics__array__epsilon(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - epsilon = self._arrays[array_handle] - else: - epsilon = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_optics__array__epsilon) - self._arrays[array_handle] = epsilon - return epsilon - - @epsilon.setter - def epsilon(self, epsilon): - self.epsilon[...] = epsilon - - @property - def conduct(self): - """ - Element conduct ftype=real(kind=dp) pytype=float - - - Defined at ../src/optics.f90 line 53 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_optics__array__conduct(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - conduct = self._arrays[array_handle] - else: - conduct = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_optics__array__conduct) - self._arrays[array_handle] = conduct - return conduct - - @conduct.setter - def conduct(self, conduct): - self.conduct[...] = conduct - - @property - def refract(self): - """ - Element refract ftype=real(kind=dp) pytype=float - - - Defined at ../src/optics.f90 line 54 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_optics__array__refract(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - refract = self._arrays[array_handle] - else: - refract = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_optics__array__refract) - self._arrays[array_handle] = refract - return refract - - @refract.setter - def refract(self, refract): - self.refract[...] = refract - - @property - def loss_fn(self): - """ - Element loss_fn ftype=real(kind=dp) pytype=float - - - Defined at ../src/optics.f90 line 55 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_optics__array__loss_fn(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - loss_fn = self._arrays[array_handle] - else: - loss_fn = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_optics__array__loss_fn) - self._arrays[array_handle] = loss_fn - return loss_fn - - @loss_fn.setter - def loss_fn(self, loss_fn): - self.loss_fn[...] = loss_fn - - @property - def absorp(self): - """ - Element absorp ftype=real(kind=dp) pytype=float - - - Defined at ../src/optics.f90 line 56 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_optics__array__absorp(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - absorp = self._arrays[array_handle] - else: - absorp = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_optics__array__absorp) - self._arrays[array_handle] = absorp - return absorp - - @absorp.setter - def absorp(self, absorp): - self.absorp[...] = absorp - - @property - def reflect(self): - """ - Element reflect ftype=real(kind=dp) pytype=float - - - Defined at ../src/optics.f90 line 57 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_optics__array__reflect(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - reflect = self._arrays[array_handle] - else: - reflect = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_optics__array__reflect) - self._arrays[array_handle] = reflect - return reflect - - @reflect.setter - def reflect(self, reflect): - self.reflect[...] = reflect - - @property - def intra(self): - """ - Element intra ftype=real(kind=dp) pytype=float - - - Defined at ../src/optics.f90 line 59 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_optics__array__intra(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - intra = self._arrays[array_handle] - else: - intra = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_optics__array__intra) - self._arrays[array_handle] = intra - return intra - - @intra.setter - def intra(self, intra): - self.intra[...] = intra - - def __str__(self): - ret = ['{\n'] - ret.append(' matrix_weights : ') - ret.append(repr(self.matrix_weights)) - ret.append(',\n dos_matrix_weights : ') - ret.append(repr(self.dos_matrix_weights)) - ret.append(',\n weighted_jdos : ') - ret.append(repr(self.weighted_jdos)) - ret.append(',\n weighted_dos_at_e : ') - ret.append(repr(self.weighted_dos_at_e)) - ret.append(',\n dos_at_e : ') - ret.append(repr(self.dos_at_e)) - ret.append(',\n epsilon : ') - ret.append(repr(self.epsilon)) - ret.append(',\n conduct : ') - ret.append(repr(self.conduct)) - ret.append(',\n refract : ') - ret.append(repr(self.refract)) - ret.append(',\n loss_fn : ') - ret.append(repr(self.loss_fn)) - ret.append(',\n absorp : ') - ret.append(repr(self.absorp)) - ret.append(',\n reflect : ') - ret.append(repr(self.reflect)) - ret.append(',\n intra : ') - ret.append(repr(self.intra)) - ret.append('}') - return ''.join(ret) - - _dt_array_initialisers = [] - - -od_optics = Od_Optics() - -class Od_Parameters(f90wrap.runtime.FortranModule): - """ - Module od_parameters - - - Defined at ../src/parameters.f90 lines 35-1576 - - """ - @staticmethod - def param_read(): - """ - param_read() - - - Defined at ../src/parameters.f90 lines 143-458 - - - ================================================================== - Read parameters and calculate derived values - =================================================================== - """ - _OptaPyDOS.f90wrap_param_read() - - @staticmethod - def param_write_header(): - """ - param_write_header() - - - Defined at ../src/parameters.f90 lines 497-535 - - - """ - _OptaPyDOS.f90wrap_param_write_header() - - @staticmethod - def param_write_atomic_coord(): - """ - param_write_atomic_coord() - - - Defined at ../src/parameters.f90 lines 537-586 - - - ================================================================== - write atomic coodes to stdout - =================================================================== - """ - _OptaPyDOS.f90wrap_param_write_atomic_coord() - - @staticmethod - def param_write(): - """ - param_write() - - - Defined at ../src/parameters.f90 lines 589-804 - - - ================================================================== - write parameters to stdout - =================================================================== - """ - _OptaPyDOS.f90wrap_param_write() - - @staticmethod - def param_dealloc(): - """ - param_dealloc() - - - Defined at ../src/parameters.f90 lines 807-824 - - - ================================================================== - release memory from allocated parameters - =================================================================== - """ - _OptaPyDOS.f90wrap_param_dealloc() - - @staticmethod - def param_dist(): - """ - param_dist() - - - Defined at ../src/parameters.f90 lines 1501-1576 - - - ----------------------------------------------------- - Send the parameters from the root node to all others - ----------------------------------------------------- - """ - _OptaPyDOS.f90wrap_param_dist() - - @property - def output_format(self): - """ - Element output_format ftype=character(len=20) pytype=str - - - Defined at ../src/parameters.f90 line 45 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__output_format() - - @output_format.setter - def output_format(self, output_format): - _OptaPyDOS.f90wrap_od_parameters__set__output_format(output_format) - - @property - def devel_flag(self): - """ - Element devel_flag ftype=character(len=100) pytype=str - - - Defined at ../src/parameters.f90 line 46 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__devel_flag() - - @devel_flag.setter - def devel_flag(self, devel_flag): - _OptaPyDOS.f90wrap_od_parameters__set__devel_flag(devel_flag) - - @property - def iprint(self): - """ - Element iprint ftype=integer pytype=int - - - Defined at ../src/parameters.f90 line 47 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__iprint() - - @iprint.setter - def iprint(self, iprint): - _OptaPyDOS.f90wrap_od_parameters__set__iprint(iprint) - - @property - def energy_unit(self): - """ - Element energy_unit ftype=character(len=20) pytype=str - - - Defined at ../src/parameters.f90 line 48 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__energy_unit() - - @energy_unit.setter - def energy_unit(self, energy_unit): - _OptaPyDOS.f90wrap_od_parameters__set__energy_unit(energy_unit) - - @property - def length_unit(self): - """ - Element length_unit ftype=character(len=20) pytype=str - - - Defined at ../src/parameters.f90 line 49 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__length_unit() - - @length_unit.setter - def length_unit(self, length_unit): - _OptaPyDOS.f90wrap_od_parameters__set__length_unit(length_unit) - - @property - def legacy_file_format(self): - """ - Element legacy_file_format ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 50 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__legacy_file_format() - - @legacy_file_format.setter - def legacy_file_format(self, legacy_file_format): - _OptaPyDOS.f90wrap_od_parameters__set__legacy_file_format(legacy_file_format) - - @property - def kpoint_mp_grid(self): - """ - Element kpoint_mp_grid ftype=integer pytype=int - - - Defined at ../src/parameters.f90 line 51 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_parameters__array__kpoint_mp_grid(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - kpoint_mp_grid = self._arrays[array_handle] - else: - kpoint_mp_grid = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_parameters__array__kpoint_mp_grid) - self._arrays[array_handle] = kpoint_mp_grid - return kpoint_mp_grid - - @kpoint_mp_grid.setter - def kpoint_mp_grid(self, kpoint_mp_grid): - self.kpoint_mp_grid[...] = kpoint_mp_grid - - @property - def dos(self): - """ - Element dos ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 55 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__dos() - - @dos.setter - def dos(self, dos): - _OptaPyDOS.f90wrap_od_parameters__set__dos(dos) - - @property - def compare_dos(self): - """ - Element compare_dos ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 56 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__compare_dos() - - @compare_dos.setter - def compare_dos(self, compare_dos): - _OptaPyDOS.f90wrap_od_parameters__set__compare_dos(compare_dos) - - @property - def pdos(self): - """ - Element pdos ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 57 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__pdos() - - @pdos.setter - def pdos(self, pdos): - _OptaPyDOS.f90wrap_od_parameters__set__pdos(pdos) - - @property - def jdos(self): - """ - Element jdos ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 58 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__jdos() - - @jdos.setter - def jdos(self, jdos): - _OptaPyDOS.f90wrap_od_parameters__set__jdos(jdos) - - @property - def compare_jdos(self): - """ - Element compare_jdos ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 59 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__compare_jdos() - - @compare_jdos.setter - def compare_jdos(self, compare_jdos): - _OptaPyDOS.f90wrap_od_parameters__set__compare_jdos(compare_jdos) - - @property - def optics(self): - """ - Element optics ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 60 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__optics() - - @optics.setter - def optics(self, optics): - _OptaPyDOS.f90wrap_od_parameters__set__optics(optics) - - @property - def core(self): - """ - Element core ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 61 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__core() - - @core.setter - def core(self, core): - _OptaPyDOS.f90wrap_od_parameters__set__core(core) - - @property - def fixed(self): - """ - Element fixed ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 64 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__fixed() - - @fixed.setter - def fixed(self, fixed): - _OptaPyDOS.f90wrap_od_parameters__set__fixed(fixed) - - @property - def adaptive(self): - """ - Element adaptive ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 65 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__adaptive() - - @adaptive.setter - def adaptive(self, adaptive): - _OptaPyDOS.f90wrap_od_parameters__set__adaptive(adaptive) - - @property - def linear(self): - """ - Element linear ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 66 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__linear() - - @linear.setter - def linear(self, linear): - _OptaPyDOS.f90wrap_od_parameters__set__linear(linear) - - @property - def quad(self): - """ - Element quad ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 67 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__quad() - - @quad.setter - def quad(self, quad): - _OptaPyDOS.f90wrap_od_parameters__set__quad(quad) - - @property - def compute_band_energy(self): - """ - Element compute_band_energy ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 70 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__compute_band_energy() - - @compute_band_energy.setter - def compute_band_energy(self, compute_band_energy): - _OptaPyDOS.f90wrap_od_parameters__set__compute_band_energy(compute_band_energy) - - @property - def adaptive_smearing(self): - """ - Element adaptive_smearing ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 71 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__adaptive_smearing() - - @adaptive_smearing.setter - def adaptive_smearing(self, adaptive_smearing): - _OptaPyDOS.f90wrap_od_parameters__set__adaptive_smearing(adaptive_smearing) - - @property - def fixed_smearing(self): - """ - Element fixed_smearing ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 72 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__fixed_smearing() - - @fixed_smearing.setter - def fixed_smearing(self, fixed_smearing): - _OptaPyDOS.f90wrap_od_parameters__set__fixed_smearing(fixed_smearing) - - @property - def linear_smearing(self): - """ - Element linear_smearing ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 73 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__linear_smearing() - - @linear_smearing.setter - def linear_smearing(self, linear_smearing): - _OptaPyDOS.f90wrap_od_parameters__set__linear_smearing(linear_smearing) - - @property - def dos_per_volume(self): - """ - Element dos_per_volume ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 74 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__dos_per_volume() - - @dos_per_volume.setter - def dos_per_volume(self, dos_per_volume): - _OptaPyDOS.f90wrap_od_parameters__set__dos_per_volume(dos_per_volume) - - @property - def efermi_user(self): - """ - Element efermi_user ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 75 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__efermi_user() - - @efermi_user.setter - def efermi_user(self, efermi_user): - _OptaPyDOS.f90wrap_od_parameters__set__efermi_user(efermi_user) - - @property - def efermi_choice(self): - """ - Element efermi_choice ftype=character(len=20) pytype=str - - - Defined at ../src/parameters.f90 line 76 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__efermi_choice() - - @efermi_choice.setter - def efermi_choice(self, efermi_choice): - _OptaPyDOS.f90wrap_od_parameters__set__efermi_choice(efermi_choice) - - @property - def finite_bin_correction(self): - """ - Element finite_bin_correction ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 77 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__finite_bin_correction() - - @finite_bin_correction.setter - def finite_bin_correction(self, finite_bin_correction): - \ - _OptaPyDOS.f90wrap_od_parameters__set__finite_bin_correction(finite_bin_correction) - - @property - def hybrid_linear(self): - """ - Element hybrid_linear ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 78 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__hybrid_linear() - - @hybrid_linear.setter - def hybrid_linear(self, hybrid_linear): - _OptaPyDOS.f90wrap_od_parameters__set__hybrid_linear(hybrid_linear) - - @property - def hybrid_linear_grad_tol(self): - """ - Element hybrid_linear_grad_tol ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 79 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__hybrid_linear_grad_tol() - - @hybrid_linear_grad_tol.setter - def hybrid_linear_grad_tol(self, hybrid_linear_grad_tol): - \ - _OptaPyDOS.f90wrap_od_parameters__set__hybrid_linear_grad_tol(hybrid_linear_grad_tol) - - @property - def numerical_intdos(self): - """ - Element numerical_intdos ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 80 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__numerical_intdos() - - @numerical_intdos.setter - def numerical_intdos(self, numerical_intdos): - _OptaPyDOS.f90wrap_od_parameters__set__numerical_intdos(numerical_intdos) - - @property - def compute_band_gap(self): - """ - Element compute_band_gap ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 81 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__compute_band_gap() - - @compute_band_gap.setter - def compute_band_gap(self, compute_band_gap): - _OptaPyDOS.f90wrap_od_parameters__set__compute_band_gap(compute_band_gap) - - @property - def set_efermi_zero(self): - """ - Element set_efermi_zero ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 83 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__set_efermi_zero() - - @set_efermi_zero.setter - def set_efermi_zero(self, set_efermi_zero): - _OptaPyDOS.f90wrap_od_parameters__set__set_efermi_zero(set_efermi_zero) - - @property - def dos_min_energy(self): - """ - Element dos_min_energy ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 84 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__dos_min_energy() - - @dos_min_energy.setter - def dos_min_energy(self, dos_min_energy): - _OptaPyDOS.f90wrap_od_parameters__set__dos_min_energy(dos_min_energy) - - @property - def dos_max_energy(self): - """ - Element dos_max_energy ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 85 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__dos_max_energy() - - @dos_max_energy.setter - def dos_max_energy(self, dos_max_energy): - _OptaPyDOS.f90wrap_od_parameters__set__dos_max_energy(dos_max_energy) - - @property - def dos_spacing(self): - """ - Element dos_spacing ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 86 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__dos_spacing() - - @dos_spacing.setter - def dos_spacing(self, dos_spacing): - _OptaPyDOS.f90wrap_od_parameters__set__dos_spacing(dos_spacing) - - @property - def dos_nbins(self): - """ - Element dos_nbins ftype=integer pytype=int - - - Defined at ../src/parameters.f90 line 87 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__dos_nbins() - - @dos_nbins.setter - def dos_nbins(self, dos_nbins): - _OptaPyDOS.f90wrap_od_parameters__set__dos_nbins(dos_nbins) - - @property - def pdos_string(self): - """ - Element pdos_string ftype=character(len=maxlen) pytype=str - - - Defined at ../src/parameters.f90 line 90 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__pdos_string() - - @pdos_string.setter - def pdos_string(self, pdos_string): - _OptaPyDOS.f90wrap_od_parameters__set__pdos_string(pdos_string) - - @property - def jdos_max_energy(self): - """ - Element jdos_max_energy ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 94 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__jdos_max_energy() - - @jdos_max_energy.setter - def jdos_max_energy(self, jdos_max_energy): - _OptaPyDOS.f90wrap_od_parameters__set__jdos_max_energy(jdos_max_energy) - - @property - def jdos_spacing(self): - """ - Element jdos_spacing ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 95 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__jdos_spacing() - - @jdos_spacing.setter - def jdos_spacing(self, jdos_spacing): - _OptaPyDOS.f90wrap_od_parameters__set__jdos_spacing(jdos_spacing) - - @property - def scissor_op(self): - """ - Element scissor_op ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 96 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__scissor_op() - - @scissor_op.setter - def scissor_op(self, scissor_op): - _OptaPyDOS.f90wrap_od_parameters__set__scissor_op(scissor_op) - - @property - def exclude_bands(self): - """ - Element exclude_bands ftype=integer pytype=int - - - Defined at ../src/parameters.f90 line 97 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_parameters__array__exclude_bands(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - exclude_bands = self._arrays[array_handle] - else: - exclude_bands = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_parameters__array__exclude_bands) - self._arrays[array_handle] = exclude_bands - return exclude_bands - - @exclude_bands.setter - def exclude_bands(self, exclude_bands): - self.exclude_bands[...] = exclude_bands - - @property - def num_exclude_bands(self): - """ - Element num_exclude_bands ftype=integer pytype=int - - - Defined at ../src/parameters.f90 line 99 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__num_exclude_bands() - - @num_exclude_bands.setter - def num_exclude_bands(self, num_exclude_bands): - _OptaPyDOS.f90wrap_od_parameters__set__num_exclude_bands(num_exclude_bands) - - @property - def optics_geom(self): - """ - Element optics_geom ftype=character(len=20) pytype=str - - - Defined at ../src/parameters.f90 line 102 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__optics_geom() - - @optics_geom.setter - def optics_geom(self, optics_geom): - _OptaPyDOS.f90wrap_od_parameters__set__optics_geom(optics_geom) - - @property - def optics_qdir(self): - """ - Element optics_qdir ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 103 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_parameters__array__optics_qdir(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - optics_qdir = self._arrays[array_handle] - else: - optics_qdir = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_parameters__array__optics_qdir) - self._arrays[array_handle] = optics_qdir - return optics_qdir - - @optics_qdir.setter - def optics_qdir(self, optics_qdir): - self.optics_qdir[...] = optics_qdir - - @property - def optics_intraband(self): - """ - Element optics_intraband ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 104 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__optics_intraband() - - @optics_intraband.setter - def optics_intraband(self, optics_intraband): - _OptaPyDOS.f90wrap_od_parameters__set__optics_intraband(optics_intraband) - - @property - def optics_drude_broadening(self): - """ - Element optics_drude_broadening ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 105 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__optics_drude_broadening() - - @optics_drude_broadening.setter - def optics_drude_broadening(self, optics_drude_broadening): - \ - _OptaPyDOS.f90wrap_od_parameters__set__optics_drude_broadening(optics_drude_broadening) - - @property - def optics_lossfn_gaussian(self): - """ - Element optics_lossfn_gaussian ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 106 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__optics_lossfn_gaussian() - - @optics_lossfn_gaussian.setter - def optics_lossfn_gaussian(self, optics_lossfn_gaussian): - \ - _OptaPyDOS.f90wrap_od_parameters__set__optics_lossfn_gaussian(optics_lossfn_gaussian) - - @property - def optics_lossfn_broadening(self): - """ - Element optics_lossfn_broadening ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 107 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__optics_lossfn_broadening() - - @optics_lossfn_broadening.setter - def optics_lossfn_broadening(self, optics_lossfn_broadening): - \ - _OptaPyDOS.f90wrap_od_parameters__set__optics_lossfn_broadening(optics_lossfn_broadening) - - @property - def core_geom(self): - """ - Element core_geom ftype=character(len=20) pytype=str - - - Defined at ../src/parameters.f90 line 111 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__core_geom() - - @core_geom.setter - def core_geom(self, core_geom): - _OptaPyDOS.f90wrap_od_parameters__set__core_geom(core_geom) - - @property - def core_qdir(self): - """ - Element core_qdir ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 112 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_parameters__array__core_qdir(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - core_qdir = self._arrays[array_handle] - else: - core_qdir = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_parameters__array__core_qdir) - self._arrays[array_handle] = core_qdir - return core_qdir - - @core_qdir.setter - def core_qdir(self, core_qdir): - self.core_qdir[...] = core_qdir - - @property - def core_lai_broadening(self): - """ - Element core_lai_broadening ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 113 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__core_lai_broadening() - - @core_lai_broadening.setter - def core_lai_broadening(self, core_lai_broadening): - _OptaPyDOS.f90wrap_od_parameters__set__core_lai_broadening(core_lai_broadening) - - @property - def core_type(self): - """ - Element core_type ftype=character(len=20) pytype=str - - - Defined at ../src/parameters.f90 line 114 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__core_type() - - @core_type.setter - def core_type(self, core_type): - _OptaPyDOS.f90wrap_od_parameters__set__core_type(core_type) - - @property - def lai_gaussian_width(self): - """ - Element lai_gaussian_width ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 115 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__lai_gaussian_width() - - @lai_gaussian_width.setter - def lai_gaussian_width(self, lai_gaussian_width): - _OptaPyDOS.f90wrap_od_parameters__set__lai_gaussian_width(lai_gaussian_width) - - @property - def lai_gaussian(self): - """ - Element lai_gaussian ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 116 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__lai_gaussian() - - @lai_gaussian.setter - def lai_gaussian(self, lai_gaussian): - _OptaPyDOS.f90wrap_od_parameters__set__lai_gaussian(lai_gaussian) - - @property - def lai_lorentzian_width(self): - """ - Element lai_lorentzian_width ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 117 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__lai_lorentzian_width() - - @lai_lorentzian_width.setter - def lai_lorentzian_width(self, lai_lorentzian_width): - \ - _OptaPyDOS.f90wrap_od_parameters__set__lai_lorentzian_width(lai_lorentzian_width) - - @property - def lai_lorentzian_scale(self): - """ - Element lai_lorentzian_scale ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 118 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__lai_lorentzian_scale() - - @lai_lorentzian_scale.setter - def lai_lorentzian_scale(self, lai_lorentzian_scale): - \ - _OptaPyDOS.f90wrap_od_parameters__set__lai_lorentzian_scale(lai_lorentzian_scale) - - @property - def lai_lorentzian_offset(self): - """ - Element lai_lorentzian_offset ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 119 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__lai_lorentzian_offset() - - @lai_lorentzian_offset.setter - def lai_lorentzian_offset(self, lai_lorentzian_offset): - \ - _OptaPyDOS.f90wrap_od_parameters__set__lai_lorentzian_offset(lai_lorentzian_offset) - - @property - def lai_lorentzian(self): - """ - Element lai_lorentzian ftype=logical pytype=bool - - - Defined at ../src/parameters.f90 line 120 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__lai_lorentzian() - - @lai_lorentzian.setter - def lai_lorentzian(self, lai_lorentzian): - _OptaPyDOS.f90wrap_od_parameters__set__lai_lorentzian(lai_lorentzian) - - @property - def lenconfac(self): - """ - Element lenconfac ftype=real(kind=dp) pytype=float - - - Defined at ../src/parameters.f90 line 122 - - """ - return _OptaPyDOS.f90wrap_od_parameters__get__lenconfac() - - @lenconfac.setter - def lenconfac(self, lenconfac): - _OptaPyDOS.f90wrap_od_parameters__set__lenconfac(lenconfac) - - def __str__(self): - ret = ['{\n'] - ret.append(' output_format : ') - ret.append(repr(self.output_format)) - ret.append(',\n devel_flag : ') - ret.append(repr(self.devel_flag)) - ret.append(',\n iprint : ') - ret.append(repr(self.iprint)) - ret.append(',\n energy_unit : ') - ret.append(repr(self.energy_unit)) - ret.append(',\n length_unit : ') - ret.append(repr(self.length_unit)) - ret.append(',\n legacy_file_format : ') - ret.append(repr(self.legacy_file_format)) - ret.append(',\n kpoint_mp_grid : ') - ret.append(repr(self.kpoint_mp_grid)) - ret.append(',\n dos : ') - ret.append(repr(self.dos)) - ret.append(',\n compare_dos : ') - ret.append(repr(self.compare_dos)) - ret.append(',\n pdos : ') - ret.append(repr(self.pdos)) - ret.append(',\n jdos : ') - ret.append(repr(self.jdos)) - ret.append(',\n compare_jdos : ') - ret.append(repr(self.compare_jdos)) - ret.append(',\n optics : ') - ret.append(repr(self.optics)) - ret.append(',\n core : ') - ret.append(repr(self.core)) - ret.append(',\n fixed : ') - ret.append(repr(self.fixed)) - ret.append(',\n adaptive : ') - ret.append(repr(self.adaptive)) - ret.append(',\n linear : ') - ret.append(repr(self.linear)) - ret.append(',\n quad : ') - ret.append(repr(self.quad)) - ret.append(',\n compute_band_energy : ') - ret.append(repr(self.compute_band_energy)) - ret.append(',\n adaptive_smearing : ') - ret.append(repr(self.adaptive_smearing)) - ret.append(',\n fixed_smearing : ') - ret.append(repr(self.fixed_smearing)) - ret.append(',\n linear_smearing : ') - ret.append(repr(self.linear_smearing)) - ret.append(',\n dos_per_volume : ') - ret.append(repr(self.dos_per_volume)) - ret.append(',\n efermi_user : ') - ret.append(repr(self.efermi_user)) - ret.append(',\n efermi_choice : ') - ret.append(repr(self.efermi_choice)) - ret.append(',\n finite_bin_correction : ') - ret.append(repr(self.finite_bin_correction)) - ret.append(',\n hybrid_linear : ') - ret.append(repr(self.hybrid_linear)) - ret.append(',\n hybrid_linear_grad_tol : ') - ret.append(repr(self.hybrid_linear_grad_tol)) - ret.append(',\n numerical_intdos : ') - ret.append(repr(self.numerical_intdos)) - ret.append(',\n compute_band_gap : ') - ret.append(repr(self.compute_band_gap)) - ret.append(',\n set_efermi_zero : ') - ret.append(repr(self.set_efermi_zero)) - ret.append(',\n dos_min_energy : ') - ret.append(repr(self.dos_min_energy)) - ret.append(',\n dos_max_energy : ') - ret.append(repr(self.dos_max_energy)) - ret.append(',\n dos_spacing : ') - ret.append(repr(self.dos_spacing)) - ret.append(',\n dos_nbins : ') - ret.append(repr(self.dos_nbins)) - ret.append(',\n pdos_string : ') - ret.append(repr(self.pdos_string)) - ret.append(',\n jdos_max_energy : ') - ret.append(repr(self.jdos_max_energy)) - ret.append(',\n jdos_spacing : ') - ret.append(repr(self.jdos_spacing)) - ret.append(',\n scissor_op : ') - ret.append(repr(self.scissor_op)) - ret.append(',\n exclude_bands : ') - ret.append(repr(self.exclude_bands)) - ret.append(',\n num_exclude_bands : ') - ret.append(repr(self.num_exclude_bands)) - ret.append(',\n optics_geom : ') - ret.append(repr(self.optics_geom)) - ret.append(',\n optics_qdir : ') - ret.append(repr(self.optics_qdir)) - ret.append(',\n optics_intraband : ') - ret.append(repr(self.optics_intraband)) - ret.append(',\n optics_drude_broadening : ') - ret.append(repr(self.optics_drude_broadening)) - ret.append(',\n optics_lossfn_gaussian : ') - ret.append(repr(self.optics_lossfn_gaussian)) - ret.append(',\n optics_lossfn_broadening : ') - ret.append(repr(self.optics_lossfn_broadening)) - ret.append(',\n core_geom : ') - ret.append(repr(self.core_geom)) - ret.append(',\n core_qdir : ') - ret.append(repr(self.core_qdir)) - ret.append(',\n core_lai_broadening : ') - ret.append(repr(self.core_lai_broadening)) - ret.append(',\n core_type : ') - ret.append(repr(self.core_type)) - ret.append(',\n lai_gaussian_width : ') - ret.append(repr(self.lai_gaussian_width)) - ret.append(',\n lai_gaussian : ') - ret.append(repr(self.lai_gaussian)) - ret.append(',\n lai_lorentzian_width : ') - ret.append(repr(self.lai_lorentzian_width)) - ret.append(',\n lai_lorentzian_scale : ') - ret.append(repr(self.lai_lorentzian_scale)) - ret.append(',\n lai_lorentzian_offset : ') - ret.append(repr(self.lai_lorentzian_offset)) - ret.append(',\n lai_lorentzian : ') - ret.append(repr(self.lai_lorentzian)) - ret.append(',\n lenconfac : ') - ret.append(repr(self.lenconfac)) - ret.append('}') - return ''.join(ret) - - _dt_array_initialisers = [] - - -od_parameters = Od_Parameters() - -class Od_Pdos(f90wrap.runtime.FortranModule): - """ - Module od_pdos - - - Defined at ../src/pdos.F90 lines 23-926 - - """ - @staticmethod - def pdos_calculate(): - """ - pdos_calculate() - - - Defined at ../src/pdos.F90 lines 66-110 - - - """ - _OptaPyDOS.f90wrap_pdos_calculate() - - @property - def dos_partial(self): - """ - Element dos_partial ftype=real(kind=dp) pytype=float - - - Defined at ../src/pdos.F90 line 43 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_pdos__array__dos_partial(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - dos_partial = self._arrays[array_handle] - else: - dos_partial = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_pdos__array__dos_partial) - self._arrays[array_handle] = dos_partial - return dos_partial - - @dos_partial.setter - def dos_partial(self, dos_partial): - self.dos_partial[...] = dos_partial - - @property - def matrix_weights(self): - """ - Element matrix_weights ftype=real(kind=dp) pytype=float - - - Defined at ../src/pdos.F90 line 44 - - """ - array_ndim, array_type, array_shape, array_handle = \ - _OptaPyDOS.f90wrap_od_pdos__array__matrix_weights(f90wrap.runtime.empty_handle) - if array_handle in self._arrays: - matrix_weights = self._arrays[array_handle] - else: - matrix_weights = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - f90wrap.runtime.empty_handle, - _OptaPyDOS.f90wrap_od_pdos__array__matrix_weights) - self._arrays[array_handle] = matrix_weights - return matrix_weights - - @matrix_weights.setter - def matrix_weights(self, matrix_weights): - self.matrix_weights[...] = matrix_weights - - def __str__(self): - ret = ['{\n'] - ret.append(' dos_partial : ') - ret.append(repr(self.dos_partial)) - ret.append(',\n matrix_weights : ') - ret.append(repr(self.matrix_weights)) - ret.append('}') - return ''.join(ret) - - _dt_array_initialisers = [] - - -od_pdos = Od_Pdos() - -class Xmgrace_Utils(f90wrap.runtime.FortranModule): - """ - Module xmgrace_utils - - - Defined at ../src/xmgrace_utils.f90 lines 23-507 - - """ - @staticmethod - def xmgu_setup(unit): - """ - xmgu_setup(unit) - - - Defined at ../src/xmgrace_utils.f90 lines 45-131 - - Parameters - ---------- - unit : int - - ================================================================== - """ - _OptaPyDOS.f90wrap_xmgu_setup(unit=unit) - - @staticmethod - def xmgu_legend(unit): - """ - xmgu_legend(unit) - - - Defined at ../src/xmgrace_utils.f90 lines 137-160 - - Parameters - ---------- - unit : int - - ================================================================== - """ - _OptaPyDOS.f90wrap_xmgu_legend(unit=unit) - - @staticmethod - def xmgu_title(unit, min_x, max_x, min_y, max_y, title): - """ - xmgu_title(unit, min_x, max_x, min_y, max_y, title) - - - Defined at ../src/xmgrace_utils.f90 lines 167-207 - - Parameters - ---------- - unit : int - min_x : float - max_x : float - min_y : float - max_y : float - title : str - - ================================================================== - """ - _OptaPyDOS.f90wrap_xmgu_title(unit=unit, min_x=min_x, max_x=max_x, min_y=min_y, \ - max_y=max_y, title=title) - - @staticmethod - def xmgu_subtitle(unit, subtitle): - """ - xmgu_subtitle(unit, subtitle) - - - Defined at ../src/xmgrace_utils.f90 lines 213-231 - - Parameters - ---------- - unit : int - subtitle : str - - ================================================================== - """ - _OptaPyDOS.f90wrap_xmgu_subtitle(unit=unit, subtitle=subtitle) - - @staticmethod - def xmgu_axis(unit, axis, label): - """ - xmgu_axis(unit, axis, label) - - - Defined at ../src/xmgrace_utils.f90 lines 237-342 - - Parameters - ---------- - unit : int - axis : str - label : str - - ================================================================== - """ - _OptaPyDOS.f90wrap_xmgu_axis(unit=unit, axis=axis, label=label) - - @staticmethod - def xmgu_data(unit, field, x_data, y_data): - """ - xmgu_data(unit, field, x_data, y_data) - - - Defined at ../src/xmgrace_utils.f90 lines 347-376 - - Parameters - ---------- - unit : int - field : int - x_data : float array - y_data : float array - - ================================================================== - """ - _OptaPyDOS.f90wrap_xmgu_data(unit=unit, field=field, x_data=x_data, \ - y_data=y_data) - - @staticmethod - def xmgu_data_header(unit, field, colour, legend): - """ - xmgu_data_header(unit, field, colour, legend) - - - Defined at ../src/xmgrace_utils.f90 lines 379-469 - - Parameters - ---------- - unit : int - field : int - colour : int - legend : str - - ================================================================== - """ - _OptaPyDOS.f90wrap_xmgu_data_header(unit=unit, field=field, colour=colour, \ - legend=legend) - - @staticmethod - def xmgu_vertical_line(unit, x_coord, y_max, y_min): - """ - xmgu_vertical_line(unit, x_coord, y_max, y_min) - - - Defined at ../src/xmgrace_utils.f90 lines 472-507 - - Parameters - ---------- - unit : int - x_coord : float - y_max : float - y_min : float - - ================================================================== - """ - _OptaPyDOS.f90wrap_xmgu_vertical_line(unit=unit, x_coord=x_coord, y_max=y_max, \ - y_min=y_min) - - _dt_array_initialisers = [] - - -xmgrace_utils = Xmgrace_Utils() - -def my_dcopy(n, dx, incx, dy, incy): - """ - my_dcopy(n, dx, incx, dy, incy) - - - Defined at ../src/comms.F90 lines 667-730 - - Parameters - ---------- - n : int - dx : float array - incx : int - dy : float array - incy : int - - """ - _OptaPyDOS.f90wrap_my_dcopy(n=n, dx=dx, incx=incx, dy=dy, incy=incy) - -def my_zcopy(n, zx, incx, zy, incy): - """ - my_zcopy(n, zx, incx, zy, incy) - - - Defined at ../src/comms.F90 lines 732-777 - - Parameters - ---------- - n : int - zx : complex array - incx : int - zy : complex array - incy : int - - """ - _OptaPyDOS.f90wrap_my_zcopy(n=n, zx=zx, incx=incx, zy=zy, incy=incy) - -def my_icopy(n, zx, incx, zy, incy): - """ - my_icopy(n, zx, incx, zy, incy) - - - Defined at ../src/comms.F90 lines 779-821 - - Parameters - ---------- - n : int - zx : int array - incx : int - zy : int array - incy : int - - """ - _OptaPyDOS.f90wrap_my_icopy(n=n, zx=zx, incx=incx, zy=zy, incy=incy) - diff --git a/optados/src/Makefile b/optados/src/Makefile index 03c1bbfc..f3da2fd9 100644 --- a/optados/src/Makefile +++ b/optados/src/Makefile @@ -13,6 +13,7 @@ ifeq ($(BUILD), debug) EXTENSION:=.debug else FFLAGS+=$(FFLAGS_FAST) + EXTENSION:=.x endif @@ -24,11 +25,11 @@ else F90:=$(F90_SERIAL) endif -#EXTENSION:=$(EXTENSION)$(EXE_SUFFIX) -EXTENSION:=.x +EXTENSION:=$(EXTENSION)$(EXE_SUFFIX) +#EXTENSION:=.x # Put object names here -OBJS=build.o algorithms.o cell.o comms.o constants.o core.o dos.o dos_utils.o electronic.o io.o jdos.o jdos_utils.o optics.o parameters.o pdos.o pdis.o projection_utils.o xmgrace_utils.o +OBJS=build.o algorithms.o cell.o comms.o constants.o core.o dos.o dos_utils.o electronic.o io.o jdos.o jdos_utils.o optics.o parameters.o pdos.o pdis.o projection_utils.o xmgrace_utils.o photo.o all : optados tools @@ -38,7 +39,7 @@ od2od : od2od.f90 $(OBJS) ../make.system $(F90) $(FFLAGS) $< $(OBJS) -o ../od2od optados : optados.f90 $(OBJS) ../make.system - $(F90) $(FFLAGS) $< $(OBJS) -o ../optados$(EXTENSION) + $(F90) $(FFLAGS) $< $(OBJS) -o $(PREFIX)optados$(EXTENSION) algorithms.o : algorithms.f90 io.o constants.o ../make.system $(F90) -c $(FFLAGS) $< @@ -85,6 +86,9 @@ pdos.o : pdos.F90 projection_utils.o cell.o comms.o constants.o io.o dos.o elect pdis.o : pdis.f90 projection_utils.o cell.o comms.o constants.o io.o dos.o electronic.o ../make.system $(F90) -c $(FFLAGS) $< +photo.o : photo.f90 comms.o constants.o io.o electronic.o jdos_utils.o cell.o parameters.o xmgrace_utils.o ../make.system + $(F90) -c $(FFLAGS) $< + projection_utils.o : projection_utils.f90 cell.o comms.o constants.o cell.o electronic.o io.o parameters.o ../make.system $(F90) -c $(FFLAGS) $< @@ -108,7 +112,7 @@ clean: veryclean: clean - rm -f optados$(EXTENSION) optados$(EXTENSION).debug optados$(EXTENSION).mpi ../od2od ../optados.x + rm -f optados$(EXTENSION) optados$(EXTENSION).debug optados$(EXTENSION).mpi ../od2od ../optados.x ../optados.mpi ../optados.debug install: cp optados$(EXTENSION) $(INSTALL_DIR) diff --git a/optados/src/algorithms.f90 b/optados/src/algorithms.f90 index 11f4f54e..17cb2f0c 100644 --- a/optados/src/algorithms.f90 +++ b/optados/src/algorithms.f90 @@ -43,6 +43,8 @@ module od_algorithms public :: utility_lowercase public :: utility_cart_to_frac public :: utility_frac_to_cart + public :: utility_reciprocal_frac_to_cart + public :: utility_reciprocal_cart_to_frac public :: channel_to_am public :: algorithms_erf public :: algor_dist_array @@ -70,24 +72,25 @@ function channel_to_am(no) end function channel_to_am !=========================================================================! - function gaussian(m, w, x) + pure function gaussian(m, w, x) result(g) !=========================================================================! ! ** Return value of Gaussian(mean=m,width=w) at position x ! I don't know who's this function originally was, CJP? MIJP? +! Edited by Felix Mildner, Feb 2026, for performance improvements !=========================================================================! implicit none - real(kind=dp), intent(in) :: m, w, x - real(kind=dp) :: gaussian + real(kind=dp) :: g + real(kind=dp) :: t, t2 - if (0.5_dp*((x - m)/w)**2 .gt. 30.0_dp) then + t = (x - m)/w + t2 = 0.5_dp*t*t - gaussian = 0.0_dp - return + if (t2 .gt. 30.0_dp) then + g = 0.0_dp else - gaussian = inv_sqrt_two_pi*exp(-0.5_dp*((x - m)/w)**2)/w + g = inv_sqrt_two_pi*exp(-t2)/w end if - return end function gaussian !=========================================================================! @@ -249,6 +252,57 @@ subroutine utility_cart_to_frac(cart, frac, recip_lat) end subroutine utility_cart_to_frac + !=================================================================== + subroutine utility_reciprocal_frac_to_cart(frac_rec, cart_rec, recip_lattice) + !==================================================================! + ! ! + ! Convert k points from fractional to Cartesian coordinates ! + ! ! + !=================================================================== + + implicit none + + real(kind=dp), intent(in) :: recip_lattice(3, 3) + real(kind=dp), intent(in) :: frac_rec(3) + real(kind=dp), intent(out) :: cart_rec(3) + + integer :: i + + do i = 1, 3 + cart_rec(i) = recip_lattice(1, i)*frac_rec(1) + recip_lattice(2, i)*frac_rec(2) + recip_lattice(3, i)*frac_rec(3) + end do + + return + + end subroutine utility_reciprocal_frac_to_cart + + !=================================================================== + subroutine utility_reciprocal_cart_to_frac(cart, frac, real_lattice) + !==================================================================! + ! ! + ! Convert from fractional to Cartesian coordinates in reicprocal ! + ! ! + !=================================================================== + use od_constants, only: twopi + implicit none + + real(kind=dp), intent(in) :: real_lattice(3, 3) + real(kind=dp), intent(out) :: frac(3) + real(kind=dp), intent(in) :: cart(3) + + integer :: i + + do i = 1, 3 + frac(i) = real_lattice(1, i)*cart(1) + real_lattice(2, i)*cart(2) + real_lattice(3, i)*cart(3) + + end do + + frac = frac/twopi + + return + + end subroutine utility_reciprocal_cart_to_frac + function algorithms_erf(x) ! Calculate the error function ! From the NSWC Mathematics Subroutine Library diff --git a/optados/src/cell.f90 b/optados/src/cell.f90 index d74ec0ac..19bdb09f 100644 --- a/optados/src/cell.f90 +++ b/optados/src/cell.f90 @@ -69,6 +69,10 @@ module od_cell character(len=2), allocatable, public, save :: atoms_symbol(:) integer, public, save :: num_atoms integer, public, save :: num_species + character(len=maxlen), allocatable, public, save :: atoms_label_tmp(:) + + ! Added for photoemission + real(kind=dp), allocatable, public, save :: atoms_pos_cart_photo(:, :) !-------------------------------------------------------------------------! ! G L O B A L L Y A V A I L A B L E F U N C T I O N S @@ -79,6 +83,9 @@ module od_cell public :: cell_read_cell public :: cell_get_symmetry public :: cell_dist + ! Added for photoemission + public :: cell_get_real_lattice + public :: cell_calc_kpoint_r_cart !-------------------------------------------------------------------------! contains @@ -418,7 +425,7 @@ subroutine cell_read_cell logical :: found_e, found_s, frac character(len=maxlen) :: dummy character(len=maxlen), allocatable :: ctemp(:) - character(len=maxlen), allocatable :: atoms_label_tmp(:) + !character(len=maxlen), allocatable :: atoms_label_tmp(:) logical :: lconvert character(len=maxlen), allocatable :: in_data(:) @@ -554,6 +561,7 @@ subroutine cell_read_cell atoms_pos_cart_tmp = atoms_pos_cart_tmp*bohr2ang end if + call cell_get_real_lattice if (frac) then do loop = 1, num_atoms call utility_frac_to_cart(atoms_pos_frac_tmp(:, loop), atoms_pos_cart_tmp(:, loop), real_lattice) @@ -599,6 +607,11 @@ subroutine cell_read_cell if (ierr /= 0) call io_error('Error allocating atoms_pos_frac in cell_get_atoms') allocate (atoms_pos_cart(3, max_sites, num_species), stat=ierr) if (ierr /= 0) call io_error('Error allocating atoms_pos_cart in cell_get_atoms') + allocate (atoms_pos_cart_photo(3, num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_pos_cart_photo in cell_get_atoms') + + ! Making a copy to use in the photo.f90 subroutine "analyse_geometry" + atoms_pos_cart_photo = atoms_pos_cart_tmp do loop = 1, num_species counter = 0 @@ -849,6 +862,8 @@ subroutine cell_get_atoms atoms_pos_cart_tmp = atoms_pos_cart_tmp*bohr2ang end if + call cell_get_real_lattice + if (frac) then do loop = 1, num_atoms call utility_frac_to_cart(atoms_pos_frac_tmp(:, loop), atoms_pos_cart_tmp(:, loop), real_lattice) @@ -946,6 +961,8 @@ subroutine cell_calc_lattice ! THESE ARE IN BOHR, DON'T GET TRIPPED UP AGAIN! real_lattice = real_lattice*bohr2ang + call cell_get_real_lattice + recip_lattice(1, 1) = real_lattice(2, 2)*real_lattice(3, 3) - & real_lattice(3, 2)*real_lattice(2, 3) recip_lattice(2, 1) = real_lattice(2, 3)*real_lattice(3, 1) - & @@ -1067,11 +1084,19 @@ subroutine cell_dist if (ierr /= 0) call io_error('Error allocating atoms_label in cell_dist') allocate (atoms_symbol(num_species), stat=ierr) if (ierr /= 0) call io_error('Error allocating atoms_symbol in cell_dist') + ! For Photoemission + allocate (atoms_pos_cart_photo(3, num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_pos_cart_photo in cell_dist') + allocate (atoms_label_tmp(num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error allocating atoms_label_tmp in cell_dist') end if call comms_bcast(atoms_pos_frac(1, 1, 1), 3*num_species*max_sites) call comms_bcast(atoms_pos_cart(1, 1, 1), 3*num_species*max_sites) call comms_bcast(atoms_label(1), len(atoms_label(1))*num_species) call comms_bcast(atoms_symbol(1), len(atoms_symbol(1))*num_species) + ! For Photoemission + call comms_bcast(atoms_pos_cart_photo(1, 1), 3*num_atoms) + call comms_bcast(atoms_label_tmp(1), maxlen*num_atoms) end if call comms_bcast(num_crystal_symmetry_operations, 1) if (num_crystal_symmetry_operations > 0) then @@ -1087,4 +1112,102 @@ subroutine cell_dist end subroutine cell_dist + !=========================================================================! + subroutine cell_get_real_lattice + !========================================================================= + ! This subroutine reads the lattice parameters from the bands file in + ! order to have them stored when the frac_to_cart and cart_frac subroutines + ! are called. Independently of having used the elec_read_band_energy + ! subroutine before. + + use od_comms, only: on_root + use od_io, only: io_file_unit, seedname, filename_len, stdout, io_time, & + io_error + use od_constants, only: bohr2ang + + integer :: band_unit + character(filename_len) :: band_filename + + !Open the bands file + band_unit = io_file_unit() + band_filename = trim(seedname)//".bands" +! print*,'band_filename=',band_filename + + ! Read the header from the bands file + if (on_root) then + open (unit=band_unit, file=band_filename, status="old", form='formatted')!,err=100) +!100 call io_error('Error: Problem opening bands file in cell_get_real_lattice') + read (band_unit, *) + read (band_unit, *) + read (band_unit, *) + read (band_unit, *) + read (band_unit, *) + read (band_unit, *) + read (band_unit, *) real_lattice(:, 1) + read (band_unit, *) real_lattice(:, 2) + read (band_unit, *) real_lattice(:, 3) + end if + real_lattice = real_lattice*bohr2ang + if (on_root) close (unit=band_unit) + + end subroutine cell_get_real_lattice + + !=========================================================================! + subroutine cell_calc_kpoint_r_cart + !========================================================================= + ! This subroutine calculates the cartesian coordinates of the k points + use od_algorithms, only: utility_reciprocal_frac_to_cart + use od_comms, only: my_node_id + use od_io, only: io_file_unit, seedname, filename_len, stdout, io_time, & + io_error +! use od_electronic, only : elec_read_band_energy + + integer :: i, ik, loop, ierr + real(kind=dp), allocatable, dimension(:, :) :: kpoint_r_tmp + real(kind=dp), allocatable, dimension(:, :) :: kpoint_r_cart_tmp + + allocate (kpoint_r_tmp(3, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error allocating kpoint_r_tmp in& +& cell_calc_kpoint_r_cart') + allocate (kpoint_r_cart_tmp(3, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error allocating kpoint_r_cart_tmp in& +& cell_calc_kpoint_r_cart') + + kpoint_r_tmp = kpoint_r + + !This is to be sure that the k point fractional coordinates are stored. + !If they are, the elec_read_band_energy will return. +! call elec_read_band_energy + + ! We will call this only if we have not read in the cell before. With a parallel build + ! the non root nodes would not get the updated cell and perform another bohr2ang + ! conversion. If I try to insert a comms_bcast in the cell_get_ + ! F.Mildner 04/2023 + if (.not. abs(cell_volume) .gt. 0.0_dp) then + call cell_get_real_lattice + call cell_calc_lattice + end if + do loop = 1, num_kpoints_on_node(my_node_id) + call utility_reciprocal_frac_to_cart(kpoint_r_tmp(:, loop), kpoint_r_cart_tmp(:, loop), recip_lattice) +! print*,kpoint_r_tmp(1,loop),kpoint_r_tmp(2,loop),kpoint_r_tmp(3,loop),& +! kpoint_r_cart_tmp(1,loop),kpoint_r_cart_tmp(2,loop),kpoint_r_cart_tmp(3,loop) +!print*,loop,kpoint_r_cart_tmp(:,loop),recip_lattice + end do + + kpoint_r_cart = kpoint_r_cart_tmp +! do loop=1,num_kpoints_on_node(my_node_id) +! print*,kpoint_r_tmp(1,loop),kpoint_r_cart(1,loop),& +! kpoint_r_tmp(2,loop),kpoint_r_cart(2,loop),& +! kpoint_r_tmp(3,loop),kpoint_r_cart(3,loop) +! end do + + deallocate (kpoint_r_tmp, stat=ierr) + if (ierr /= 0) call io_error('Error: cell_calc_kpoint_r_cart - & +& failed to deallocate kpoint_r_tmp') + + deallocate (kpoint_r_cart_tmp, stat=ierr) + if (ierr /= 0) call io_error('Error: cell_calc_kpoint_r_cart - & +& failed to deallocate kpoint_r_cart_tmp') + + end subroutine cell_calc_kpoint_r_cart end module od_cell diff --git a/optados/src/comms.F90 b/optados/src/comms.F90 index 1b77df7d..2a6c3af2 100644 --- a/optados/src/comms.F90 +++ b/optados/src/comms.F90 @@ -535,6 +535,8 @@ subroutine comms_reduce_int(array, size, op) call MPI_reduce(array, array_red, size, MPI_integer, MPI_sum, 0, mpi_comm_world, error) case ('PRD') call MPI_reduce(array, array_red, size, MPI_integer, MPI_prod, 0, mpi_comm_world, error) + case ('MAX') + call MPI_reduce(array, array_red, size, MPI_integer, MPI_max, 0, mpi_comm_world, error) case default print *, 'Unknown operation in comms_reduce_int' call comms_error diff --git a/optados/src/constants.f90 b/optados/src/constants.f90 index 94d4e6ea..884f8515 100644 --- a/optados/src/constants.f90 +++ b/optados/src/constants.f90 @@ -48,6 +48,23 @@ module od_constants complex(dp), parameter, public :: cmplx_0 = (0.0_dp, 0.0_dp) complex(dp), parameter, public :: cmplx_i = (0.0_dp, 1.0_dp) + !Optics constants + real(kind=dp), parameter, public :: epsilon_0 = 8.8541878176E-12_dp + real(kind=dp), parameter, public :: e_charge = 1.602176487E-19_dp + real(kind=dp), parameter, public :: e_mass = 9.10938215E-31_dp + real(kind=dp), parameter, public :: hbar = 1.054571628E-34_dp + real(kind=dp), parameter, public :: c_speed = 299792458.0_dp + + !Photoemission constants + real(kind=dp), parameter, public :: h_planck = 6.62607015e-34_dp + real(kind=dp), parameter, public :: j_to_ev = 6.24150934E+18_dp ! J eV^-1 + real(kind=dp), parameter, public :: ev_to_j = 1.602176565E-19_dp ! eV J^-1 + real(kind=dp), parameter, public :: ev_to_hartree = 0.03674932379_dp ! eV Ha^-1 + real(kind=dp), parameter, public :: rad_to_deg = 57.2957795_dp ! deg rad^-1 + real(kind=dp), parameter, public :: deg_to_rad = 0.0174532925_dp ! rad^-1 to deg + real(kind=dp), parameter, public :: boltzmann = 1.38064852E-23_dp ! J K^-1 + real(kind=dp), parameter, public :: kB = 8.617333262E-5_dp ! ev K^-1 + character(len=3), parameter, dimension(109), public :: periodic_table_name = (/ & & 'H ', 'He', & & 'Li', 'Be', 'B ', 'C ', 'N ', 'O ', 'F ', 'Ne', & diff --git a/optados/src/dos_utils.f90 b/optados/src/dos_utils.f90 index 41f74143..7cbe60b5 100644 --- a/optados/src/dos_utils.f90 +++ b/optados/src/dos_utils.f90 @@ -997,8 +997,8 @@ subroutine setup_energy_scale end do if (on_root .and. (iprint > 2)) then - write (stdout, '(1x,1a,a39,e11.5,13x,a14)') '|', 'dos_min_energy : ', dos_min_energy, "<-- DOS Grid |" - write (stdout, '(1x,1a,a39,e11.5,13x,a14)') '|', 'dos_max_energy : ', dos_max_energy, "<-- DOS Grid |" + write (stdout, '(1x,1a,a39,e12.5,12x,a14)') '|', 'dos_min_energy : ', dos_min_energy, "<-- DOS Grid |" + write (stdout, '(1x,1a,a39,e12.5,12x,a14)') '|', 'dos_max_energy : ', dos_max_energy, "<-- DOS Grid |" write (stdout, '(1x,1a,a39,f11.3,13x,a14)') '|', 'min_band_energy : ', min_band_energy, "<-- DOS Grid |" write (stdout, '(1x,1a,a39,f11.3,13x,a14)') '|', 'max_band_energy : ', max_band_energy, "<-- DOS Grid |" write (stdout, '(1x,1a,a39,i11,13x,a14)') '|', 'dos_nbins : ', dos_nbins, "<-- DOS Grid |" diff --git a/optados/src/electronic.f90 b/optados/src/electronic.f90 index 09fa703f..f0031d64 100644 --- a/optados/src/electronic.f90 +++ b/optados/src/electronic.f90 @@ -40,6 +40,17 @@ module od_electronic complex(kind=dp), allocatable, public, save :: optical_mat(:, :, :, :, :) complex(kind=dp), allocatable, public, save :: elnes_mat(:, :, :, :, :) + !Additional variables for photoemission.- V.Chang Nov-2020, F. Mildner April-2023 and later + real(kind=dp), allocatable, public, save :: band_curvature(:, :, :, :, :) + complex(kind=dp), allocatable, public, save :: foptical_mat(:, :, :, :, :) + character(len=80), public, save :: femfile_header + ! fem_energy_info: energy_count, energy_min, energy_step, energy_fermi, energy_workfct + real(kind=dp), dimension(5), public, save :: fem_energy_info + real(kind=dp), allocatable, public, save :: transmit_prob(:, :, :) + character(len=80), public, save :: tmprob_file_header + real(kind=dp), allocatable, public, save :: photo_gkgrid(:, :, :, :, :) + character(len=80), public, save :: photo_gkgrid_file_header + real(kind=dp), public, save :: efermi ! The fermi energy we finally decide on logical, public, save :: efermi_set = .false. ! Have we set efermi? real(kind=dp), public, save :: unshifted_efermi ! The fermi energy we finally decide on, perhaps not set to 0 @@ -114,6 +125,12 @@ module od_electronic public :: elec_elnes_find_channel_names public :: elec_elnes_find_channel_numbers + !Additional functions for photoemission - V.Chang Nov-2020, F.Mildner after Jun 2023 + public :: elec_read_band_curvature + public :: elec_read_foptical_mat + public :: elec_read_transmit_prob + public :: elec_read_gk_grid + !-------------------------------------------------------------------------! contains @@ -219,8 +236,8 @@ subroutine elec_read_band_gradient time0 = io_time() if (on_root) then - if (iprint > 1) write (stdout, '(a)') ' ' - if (iprint > 1) write (stdout, '(a)') ' Reading band gradients from file: '//trim(gradient_filename) + if (iprint > 1) write (stdout, '(1x,a)') ' ' + if (iprint > 1) write (stdout, '(1x,a)') ' Reading band gradients from file: '//trim(gradient_filename) gradient_unit = io_file_unit() if (index(devel_flag, 'old_filename') > 0 .or. legacy_file_format) then gradient_filename = trim(seedname)//".cst_vel" @@ -232,13 +249,13 @@ subroutine elec_read_band_gradient if ((file_version - file_ver) > 0.001_dp) & call io_error('Error: Trying to read newer version of dome_bin file. Update optados!') read (gradient_unit) domefile_header - if (iprint > 1) write (stdout, *) trim(domefile_header) + if (iprint > 1) write (stdout, '(1x,a)') trim(domefile_header) end if end if ! Figure out how many kpoint should be on each node call algor_dist_array(nkpoints, num_kpoints_on_node) - allocate (band_gradient(1:nbands, 1:3, 1:num_kpoints_on_node(0), 1:nspins), stat=ierr) + allocate (band_gradient(1:nbands, 1:3, 1:num_kpoints_on_node(my_node_id), 1:nspins), stat=ierr) if (ierr /= 0) call io_error('Error: Problem allocating band_gradient in elec_read_band_gradient') band_gradient = 0.0_dp @@ -249,7 +266,7 @@ subroutine elec_read_band_gradient read (gradient_unit) ((band_gradient(ib, i, ik, is), ib=1, nbands), i=1, 3) end do end do - call comms_send(band_gradient(1, 1, 1, 1), nbands*3*nspins*num_kpoints_on_node(0), inodes) + call comms_send(band_gradient(1, 1, 1, 1), nbands*3*nspins*num_kpoints_on_node(inodes), inodes) end do do ik = 1, num_kpoints_on_node(0) do is = 1, nspins @@ -259,7 +276,7 @@ subroutine elec_read_band_gradient end if if (.not. on_root) then - call comms_recv(band_gradient(1, 1, 1, 1), nbands*3*nspins*num_kpoints_on_node(0), root_id) + call comms_recv(band_gradient(1, 1, 1, 1), nbands*3*nspins*num_kpoints_on_node(my_node_id), root_id) end if ! write(*,*) "I'm node", my_node_id, "k-pts:", num_kpoints_on_node(my_node_id),"bgarray:", & @@ -271,10 +288,12 @@ subroutine elec_read_band_gradient band_gradient = band_gradient*bohr2ang*H2eV time1 = io_time() - if (on_root .and. iprint > 1) write (stdout, '(1x,a40,f11.3,a)') 'Time to read band gradients ', time1 - time0, ' (sec)' + if (on_root .and. iprint > 1) then + write (stdout, '(1x,a30,29x,f11.3,a8)') '+ Time to read band gradients ', time1 - time0, ' (sec) +' + end if else ! lets try to get the data from the cst_ome file - allocate (band_gradient(1:nbands, 1:3, 1:num_kpoints_on_node(0), 1:nspins), stat=ierr) + allocate (band_gradient(1:nbands, 1:3, 1:num_kpoints_on_node(my_node_id), 1:nspins), stat=ierr) if (ierr /= 0) call io_error('Error: Problem allocating band_gradient (b) in elec_read_band_gradient') if (allocated(optical_mat)) then @@ -298,6 +317,122 @@ subroutine elec_read_band_gradient end subroutine elec_read_band_gradient + !========================================================================= + subroutine elec_read_band_curvature + !========================================================================= + ! Read the .ddome file in paralell if appropriate. These are the + ! curvatures of the bands at each kpoint. + !------------------------------------------------------------------------- + ! Arguments: None + !------------------------------------------------------------------------- + ! Parent module variables: band_curvature,nspins,nbands + !------------------------------------------------------------------------- + ! Modules used: See below + !------------------------------------------------------------------------- + ! Key Internal Variables: None + !------------------------------------------------------------------------- + ! Necessary conditions: None + !------------------------------------------------------------------------- + ! Known Worries: None + !------------------------------------------------------------------------- + ! Written by V Chang Nov 2020 + !========================================================================= + use od_comms, only: on_root, my_node_id, num_nodes, root_id,& + & comms_recv, comms_send, comms_bcast + use od_io, only: io_time, filename_len, seedname, stdout, io_file_unit,& + & io_error + use od_cell, only: num_kpoints_on_node, nkpoints + use od_constants, only: bohr2ang, H2eV + use od_parameters, only: legacy_file_format, iprint, devel_flag + use od_algorithms, only: algor_dist_array + implicit none + + integer :: curvature_unit, i, j, ib, jb, is, ik, inodes, ierr, loop + character(filename_len) :: curvature_filename + character(len=80) :: header + logical :: exists + real(kind=dp) :: time0, time1, file_version + real(kind=dp), parameter :: file_ver = 1.0_dp + ! Check that we haven't already done this. + if (allocated(band_curvature)) return + + ! first try to read a effective mass file + + curvature_filename = trim(seedname)//".ddome_bin" + + if (on_root) inquire (file=curvature_filename, exist=exists) + call comms_bcast(exists, 1) + + if (exists) then ! good. We are reading from a velocity file + + time0 = io_time() + if (on_root) then + if (iprint > 1) write (stdout, '(a)') ' ' + if (iprint > 1) write (stdout, '(a)') ' Reading band curvature from file:'//trim(curvature_filename) + curvature_unit = io_file_unit() + curvature_filename = trim(seedname)//".ddome_bin" + open (unit=curvature_unit, file=curvature_filename, status="old", form='unformatted', err=102) + read (curvature_unit) file_version + if ((file_version - file_ver) > 0.001_dp) & + call io_error('Error: Trying to read newer version of ddome_bin file. Update optados!') + read (curvature_unit) femfile_header + if (iprint > 1) write (stdout, *) trim(femfile_header) + + end if + ! Figure out how many kpoint should be on each node + call algor_dist_array(nkpoints, num_kpoints_on_node) + allocate (band_curvature(1:nbands, 1:3, 1:3, 1:num_kpoints_on_node(my_node_id), 1:nspins), stat=ierr) + if (ierr /= 0) call io_error('Error: Problem allocating band_curvature in elec_read_band_curvature') + + if (on_root) then + do inodes = 1, num_nodes - 1 + do ik = 1, num_kpoints_on_node(inodes) + do is = 1, nspins + do ib = 1, nbands + do i = 1, 3 + do j = 1, 3 + read (curvature_unit) band_curvature(ib, i, j, ik, is) + end do + end do + end do + end do + end do + call comms_send(band_curvature(1, 1, 1, 1, 1), nbands*3*3*nspins*num_kpoints_on_node(inodes), inodes) + end do + do ik = 1, num_kpoints_on_node(0) + do is = 1, nspins + do ib = 1, nbands + do i = 1, 3 + do j = 1, 3 + read (curvature_unit) band_curvature(ib, i, j, ik, is) + end do + end do + end do + end do + end do + end if + + if (.not. on_root) then + call comms_recv(band_curvature(1, 1, 1, 1, 1), nbands*3*3*nspins*num_kpoints_on_node(my_node_id), root_id) + end if + + if (on_root) close (unit=curvature_unit) + + ! Convert all band curvatures to eV Ang^2 + band_curvature = band_curvature*bohr2ang*bohr2ang*H2eV + + time1 = io_time() + if (on_root .and. iprint > 1) write (stdout, '(1x,a40,f11.3,a)') 'Time to read band curvature', time1 - time0, ' (sec)' + + end if + + return + +101 call io_error('Error: Problem opening cst_vel file in read_band_curvature') +102 call io_error('Error: Problem opening dome_bin file in read_band_curvature') + + end subroutine elec_read_band_curvature + !========================================================================= subroutine elec_read_optical_mat !========================================================================= @@ -358,7 +493,7 @@ subroutine elec_read_optical_mat ! Figure out how many kpoints should be on each node call algor_dist_array(nkpoints, num_kpoints_on_node) - allocate (optical_mat(1:nbands, 1:nbands, 1:3, 1:num_kpoints_on_node(0), 1:nspins), stat=ierr) + allocate (optical_mat(1:nbands, 1:nbands, 1:3, 1:num_kpoints_on_node(my_node_id), 1:nspins), stat=ierr) if (ierr /= 0) call io_error('Error: Problem allocating optical_mat in elec_read_optical_mat') if (legacy_file_format) then @@ -377,7 +512,7 @@ subroutine elec_read_optical_mat end do end do end do - call comms_send(optical_mat(1, 1, 1, 1, 1), nbands*nbands*3*nspins*num_kpoints_on_node(0), inodes) + call comms_send(optical_mat(1, 1, 1, 1, 1), nbands*nbands*3*nspins*num_kpoints_on_node(inodes), inodes) end do do ik = 1, num_kpoints_on_node(0) @@ -404,7 +539,7 @@ subroutine elec_read_optical_mat , jb=1, nbands), i=1, 3) end do end do - call comms_send(optical_mat(1, 1, 1, 1, 1), nbands*nbands*3*nspins*num_kpoints_on_node(0), inodes) + call comms_send(optical_mat(1, 1, 1, 1, 1), nbands*nbands*3*nspins*num_kpoints_on_node(inodes), inodes) end do do ik = 1, num_kpoints_on_node(0) do is = 1, nspins @@ -415,7 +550,7 @@ subroutine elec_read_optical_mat end if if (.not. on_root) then - call comms_recv(optical_mat(1, 1, 1, 1, 1), nbands*nbands*3*nspins*num_kpoints_on_node(0), root_id) + call comms_recv(optical_mat(1, 1, 1, 1, 1), nbands*nbands*3*nspins*num_kpoints_on_node(my_node_id), root_id) end if if (on_root) close (unit=gradient_unit) @@ -441,6 +576,357 @@ subroutine elec_read_optical_mat end subroutine elec_read_optical_mat + !========================================================================= + subroutine elec_read_foptical_mat + !========================================================================= + ! Read the .fem_bin file in paralell if appropriate. These are the + ! free electron matrix at each kpoint. + !------------------------------------------------------------------------- + ! Arguments: None + !------------------------------------------------------------------------- + ! Parent module variables: foptical_mat,nspins,nbands + !------------------------------------------------------------------------- + ! Modules used: See below + !------------------------------------------------------------------------- + ! Key Internal Variables: None + !------------------------------------------------------------------------- + ! Necessary conditions: None + !------------------------------------------------------------------------- + ! Known Worries: None + !------------------------------------------------------------------------- + ! Written by V Chang Nov 2020 + !========================================================================= + use od_comms, only: on_root, my_node_id, num_nodes, root_id,& + & comms_recv, comms_send, comms_reduce, comms_bcast + use od_io, only: io_time, filename_len, seedname, stdout, io_file_unit,& + & io_error + use od_cell, only: num_kpoints_on_node, nkpoints, kpoint_r + use od_constants, only: bohr2ang, H2eV + use od_parameters, only: legacy_file_format, iprint, devel_flag + use od_algorithms, only: algor_dist_array + implicit none + + integer :: fem_unit, i, ib, jb, is, ik, inodes, ierr, gam_unit = 23, inode = 0, ktmp, energy_count + character(filename_len) :: fem_filename + real(kind=dp) :: time0, time1, file_version, tolerance = 0.000001_dp + real(kind=dp), parameter :: file_ver = 1.0_dp + complex(kind=dp), dimension(:, :, :, :), allocatable :: foptical_mat_temp + logical :: have_gamma = .False. + + ! Check that we haven't already done this. + + if (allocated(foptical_mat)) return + + time0 = io_time() + if (on_root) then + fem_unit = io_file_unit() + fem_filename = trim(seedname)//".fem_bin" + if (iprint > 1) write (stdout, '(1x,a)') 'Reading foptical matrix elements from file: '//trim(fem_filename) + open (unit=fem_unit, file=fem_filename, status="old", form='unformatted', err=102) + read (fem_unit) file_version + if ((file_version - file_ver) > 0.001_dp) & + call io_error('Error: Trying to read newer version of fem_bin file. Update optados!') + read (fem_unit) femfile_header + do i = 1, 5 + read (fem_unit) fem_energy_info(i) + end do + if (iprint > 1) write (stdout, '(1x,a)') trim(femfile_header) + end if + + call comms_bcast(fem_energy_info(1), 5) + energy_count = nint(fem_energy_info(1)) + ! Figure out how many kpoints should be on each node + call algor_dist_array(nkpoints, num_kpoints_on_node) + allocate (foptical_mat(nbands, 3, energy_count, num_kpoints_on_node(my_node_id), nspins), stat=ierr) + if (ierr /= 0) call io_error('Error: Problem allocating foptical_mat in elec_read_optical_mat') + if (on_root) then + do inodes = 1, num_nodes - 1 + do ik = 1, num_kpoints_on_node(inodes) + do is = 1, nspins + read (fem_unit) (((foptical_mat(ib, i, jb, ik, is), ib=1, nbands), i=1, 3), jb=1, energy_count) + end do + end do + call comms_send(foptical_mat(1, 1, 1, 1, 1), nbands*energy_count*3*nspins*num_kpoints_on_node(inodes), inodes) + end do + do ik = 1, num_kpoints_on_node(0) + do is = 1, nspins + read (fem_unit) (((foptical_mat(ib, i, jb, ik, is), ib=1, nbands), i=1, 3), jb=1, energy_count) + end do + end do + end if + + if (.not. on_root) then + call comms_recv(foptical_mat(1, 1, 1, 1, 1), nbands*energy_count*3*nspins*num_kpoints_on_node(my_node_id), root_id) + end if + + if (on_root) close (unit=fem_unit) + + ! Convert all free electron matrix elements to eV Ang + if (legacy_file_format) then + foptical_mat = foptical_mat*bohr2ang*bohr2ang*H2eV + else + foptical_mat = foptical_mat*bohr2ang*H2eV + end if + + if (index(devel_flag, 'write_gam_fome') .gt. 0) then + do ik = 1, num_kpoints_on_node(my_node_id) + if (kpoint_r(1, ik) .lt. tolerance .and. kpoint_r(2, ik) .lt. tolerance .and. kpoint_r(3, ik) .lt. tolerance) then + inode = my_node_id + ktmp = ik + have_gamma = .True. + write (stdout, *) 'node', my_node_id, 'k#', ktmp + end if + end do + call comms_reduce(inode, 1, 'SUM') + if (have_gamma .and. .not. on_root) then + ! allocate the tmp array + allocate (foptical_mat_temp(1:nbands, 1:3, energy_count, 1:nspins), stat=ierr) + if (ierr /= 0) call io_error('Error: Problem allocating foptical_mat_temp in elec_read_foptical_mat') + ! write to tmp array + foptical_mat_temp = foptical_mat(:, :, :, ktmp, :) + ! send the tmp array to root node + call comms_send(foptical_mat_temp(1, 1, 1, 1), (nbands)*energy_count*3*nspins, root_id) + ! deallocate the tmp array + deallocate (foptical_mat_temp, stat=ierr) + if (ierr /= 0) call io_error('Error: Problem deallocating foptical_mat_temp in elec_read_foptical_mat') + end if + if (on_root) then + if (have_gamma) then + ! Write out the fomes + open (unit=gam_unit, action='write', file=trim(seedname)//'_gamma_fomes.dat') + write (gam_unit, '(1x,a28)') '############################' + write (gam_unit, *) '# Free electron OMEs for', seedname + write (gam_unit, '(1x,a28)') '############################' + do is = 1, nspins + write (gam_unit, *) 'Spin Channel', is + write (gam_unit, *) '# bands + free electron band', nbands + 1 + do ib = 1, nbands + write (gam_unit, '(1x, I3, 999(1x,ES24.16E2))') ib, ((foptical_mat(ib, i, jb, ktmp, is), i=1, 3), jb=1, energy_count) + end do + end do + close (unit=gam_unit) + else + ! allocate the tmp array + allocate (foptical_mat_temp(1:nbands, 1:3, energy_count, 1:nspins), stat=ierr) + if (ierr /= 0) call io_error('Error: Problem allocating foptical_mat_temp in elec_read_foptical_mat') + ! receive the tmp array to root node + call comms_recv(foptical_mat_temp(1, 1, 1, 1), (nbands)*energy_count*3*nspins, inode) + ! write out the tmp array + open (unit=gam_unit, action='write', file=trim(seedname)//'_gamma_fomes.dat') + write (gam_unit, '(1x,a28)') '############################' + write (gam_unit, *) '# Free electron OMEs for', seedname + write (gam_unit, '(1x,a28)') '############################' + do is = 1, nspins + write (gam_unit, *) 'Spin Channel', is + write (gam_unit, *) '# bands + free electron band', nbands + do ib = 1, nbands + 1 + write (gam_unit, '(1x, I3, 999(1x,ES24.16E2))') ib, ((foptical_mat(ib, i, jb, ktmp, is), i=1, 3), jb=1, energy_count) + end do + end do + close (unit=gam_unit) + ! deallocate the tmp array + deallocate (foptical_mat_temp, stat=ierr) + if (ierr /= 0) call io_error('Error: Problem deallocating foptical_mat_temp in elec_read_foptical_mat') + end if + end if + end if + time1 = io_time() + if (on_root .and. iprint > 1) then + write (stdout, '(1x,a59,f11.3,a8)') & + '+ Time to read Free electron Matrix Elements & + & ', time1 - time0, ' (sec) +' + end if + + return + +102 call io_error('Error: Problem opening fem_bin file in read_band_foptical_mat') + + end subroutine elec_read_foptical_mat + + subroutine elec_read_transmit_prob + !========================================================================= + ! Read the .tmprob_bin file in paralell if appropriate. These are electron + ! transmission coefficients at the surface into the vacuum for each band + ! and spin at all the k-points. + !------------------------------------------------------------------------- + ! Arguments: None + !------------------------------------------------------------------------- + ! Parent module variables: transmit_probabils,nspins,nbands + !------------------------------------------------------------------------- + ! Modules used: See below + !------------------------------------------------------------------------- + ! Key Internal Variables: None + !------------------------------------------------------------------------- + ! Necessary conditions: None + !------------------------------------------------------------------------- + ! Known Worries: None + !------------------------------------------------------------------------- + ! Written by F Mildner Jan 2025 + !========================================================================= + use od_comms, only: on_root, my_node_id, num_nodes, root_id,& + & comms_recv, comms_send, comms_reduce, comms_bcast + use od_io, only: io_time, filename_len, seedname, stdout, io_file_unit,& + & io_error + use od_cell, only: num_kpoints_on_node, nkpoints, kpoint_r + use od_constants, only: bohr2ang, H2eV + use od_parameters, only: legacy_file_format, iprint, devel_flag + use od_algorithms, only: algor_dist_array + implicit none + + integer :: tmprob_unit, i, ib, jb, is, ik, inodes, ierr + real(kind=dp) :: time0, time1, file_version + real(kind=dp), parameter :: file_ver = 1.0_dp + character(filename_len) :: tmcoeff_filename + + time0 = io_time() + + if (allocated(transmit_prob)) return + + if (on_root) then + tmprob_unit = io_file_unit() + tmcoeff_filename = trim(seedname)//".tmprob_bin" + if (iprint > 1) write (stdout, '(1x,a)') 'Reading transmission probabilities from file: '//trim(tmcoeff_filename) + open (unit=tmprob_unit, file=tmcoeff_filename, status="old", form='unformatted', err=102) + read (tmprob_unit) file_version + if ((file_version - file_ver) > 0.001_dp) & + call io_error('Error: Trying to read newer version of tmprob_bin file. Update optados!') + read (tmprob_unit) tmprob_file_header + if (iprint > 1) write (stdout, '(1x,a)') trim(tmprob_file_header) + end if + + call algor_dist_array(nkpoints, num_kpoints_on_node) + allocate (transmit_prob(1:nbands, 1:nspins, 1:num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: Problem allocating foptical_mat in elec_read_optical_mat') + if (on_root) then + do inodes = 1, num_nodes - 1 + do ik = 1, num_kpoints_on_node(inodes) + do is = 1, nspins + read (tmprob_unit) (transmit_prob(ib, is, ik), ib=1, nbands) + end do + end do + call comms_send(transmit_prob(1, 1, 1), (nbands)*nspins*num_kpoints_on_node(inodes), inodes) + end do + do ik = 1, num_kpoints_on_node(0) + do is = 1, nspins + read (tmprob_unit) (transmit_prob(ib, is, ik), ib=1, nbands) + end do + end do + end if + + if (.not. on_root) then + call comms_recv(transmit_prob(1, 1, 1), (nbands)*nspins*num_kpoints_on_node(my_node_id), root_id) + end if + + if (on_root) close (unit=tmprob_unit) + + time1 = io_time() + if (on_root .and. iprint > 1) then + write (stdout, '(1x,a59,f11.3,a8)') & + '+ Time to read Free electron Matrix Elements & + & ', time1 - time0, ' (sec) +' + end if + + return +102 call io_error('Error: Problem opening tmprob_bin file in read_transmit_probabil') + end subroutine elec_read_transmit_prob + + subroutine elec_read_gk_grid() + !========================================================================= + ! Read the .gkgrid_bin file containing the contributions from a list of + ! k + G vectors. These can be used to "unfold" bands into their respective + ! contributions from different BZs and calculate photoemission from SC + ! structures. + !------------------------------------------------------------------------- + ! Arguments: None + !------------------------------------------------------------------------- + ! Parent module variables: photo_gkgrid,nspins,nbands + !------------------------------------------------------------------------- + ! Modules used: See below + !------------------------------------------------------------------------- + ! Key Internal Variables: None + !------------------------------------------------------------------------- + ! Necessary conditions: None + !------------------------------------------------------------------------- + ! Known Worries: None + !------------------------------------------------------------------------- + ! Written by F Mildner Mar 2025 + !========================================================================= + + use od_comms, only: on_root, my_node_id, num_nodes, root_id,& + & comms_recv, comms_send, comms_reduce, comms_bcast + use od_io, only: io_time, filename_len, seedname, stdout, io_file_unit,& + & io_error + use od_cell, only: num_kpoints_on_node, nkpoints, kpoint_r + use od_constants, only: bohr2ang, H2eV + use od_parameters, only: legacy_file_format, iprint, devel_flag + use od_algorithms, only: algor_dist_array + implicit none + + integer :: photo_gkgrid_unit, i, gdx, ib, is, ik, inodes, ierr, max_gkgrid + real(kind=dp) :: time0, time1, file_version + real(kind=dp), parameter :: file_ver = 1.0_dp + character(filename_len) :: gkgrid_filename + + time0 = io_time() + + if (allocated(photo_gkgrid)) return + + if (on_root) then + photo_gkgrid_unit = io_file_unit() + gkgrid_filename = trim(seedname)//".gkgrid_bin" + if (iprint > 1) write (stdout, '(1x,a)') 'Reading gkgrid contributions from file: '//trim(gkgrid_filename) + open (unit=photo_gkgrid_unit, file=gkgrid_filename, status="old", form='unformatted', err=102) + read (photo_gkgrid_unit) file_version + read (photo_gkgrid_unit) max_gkgrid + if ((file_version - file_ver) > 0.001_dp) & + call io_error('Error: Trying to read newer version of gkgrid_bin file. Update optados!') + read (photo_gkgrid_unit) photo_gkgrid_file_header + if (iprint > 1) write (stdout, '(1x,a)') trim(photo_gkgrid_file_header) + end if + + call comms_bcast(max_gkgrid, 1) + call algor_dist_array(nkpoints, num_kpoints_on_node) + allocate (photo_gkgrid(3, max_gkgrid, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: Problem allocating photo_gkgrid in elec_read_gk_grid_points') + if (on_root) then + do inodes = 1, num_nodes - 1 + do ik = 1, num_kpoints_on_node(inodes) + do is = 1, nspins + read (photo_gkgrid_unit) (((photo_gkgrid(i, gdx, ib, is, ik), i=1, 3), gdx=1, max_gkgrid), & + ib=1, nbands) + end do + end do + call comms_send(photo_gkgrid(1, 1, 1, 1, 1), & + 3*max_gkgrid*nbands*nspins*num_kpoints_on_node(inodes), inodes) + end do + do ik = 1, num_kpoints_on_node(0) + do is = 1, nspins + read (photo_gkgrid_unit) (((photo_gkgrid(i, gdx, ib, is, ik), i=1, 3), gdx=1, max_gkgrid), & + ib=1, nbands) + end do + end do + end if + + if (.not. on_root) then + call comms_recv(photo_gkgrid(1, 1, 1, 1, 1), & + 3*max_gkgrid*nbands*nspins*num_kpoints_on_node(my_node_id), root_id) + end if + + if (on_root) close (unit=photo_gkgrid_unit) + + photo_gkgrid(1:2, :, :, :, :) = photo_gkgrid(1:2, :, :, :, :)/bohr2ang + + time1 = io_time() + if (on_root .and. iprint > 1) then + write (stdout, '(1x,a59,f11.3,a8)') & + '+ Time to read Gkgrid Contributions ', time1 - time0, ' (sec) +' + end if + + return + +102 call io_error('Error: Problem opening gkgrid_bin file in read_gk_grid_points') + end subroutine elec_read_gk_grid + !========================================================================= subroutine elec_read_band_energy !(band_energy,kpoint_r,kpoint_weight) !========================================================================= @@ -528,11 +1014,11 @@ subroutine elec_read_band_energy !(band_energy,kpoint_r,kpoint_weight) ! call algor_dist_array(nkpoints, num_kpoints_on_node) ! - allocate (band_energy(1:nbands, 1:nspins, 1:num_kpoints_on_node(0)), stat=ierr) + allocate (band_energy(1:nbands, 1:nspins, 1:num_kpoints_on_node(my_node_id)), stat=ierr) if (ierr /= 0) call io_error('Error: Problem allocating band_energy in read_band_energy') - allocate (kpoint_weight(1:num_kpoints_on_node(0)), stat=ierr) + allocate (kpoint_weight(1:num_kpoints_on_node(my_node_id)), stat=ierr) if (ierr /= 0) call io_error('Error: Problem allocating kpoint_weight in read_band_energy') - allocate (kpoint_r(1:3, 1:num_kpoints_on_node(0)), stat=ierr) + allocate (kpoint_r(1:3, 1:num_kpoints_on_node(my_node_id)), stat=ierr) if (ierr /= 0) call io_error('Error: Problem allocating kpoint_r in read_band_energy') if (on_root) then @@ -555,9 +1041,9 @@ subroutine elec_read_band_energy !(band_energy,kpoint_r,kpoint_weight) end do end do end do - call comms_send(band_energy(1, 1, 1), nbands*nspins*num_kpoints_on_node(0), inodes) - call comms_send(kpoint_r(1, 1), 3*num_kpoints_on_node(0), inodes) - call comms_send(kpoint_weight(1), num_kpoints_on_node(0), inodes) + call comms_send(band_energy(1, 1, 1), nbands*nspins*num_kpoints_on_node(inodes), inodes) + call comms_send(kpoint_r(1, 1), 3*num_kpoints_on_node(inodes), inodes) + call comms_send(kpoint_weight(1), num_kpoints_on_node(inodes), inodes) end do do ik = 1, num_kpoints_on_node(0) @@ -591,9 +1077,9 @@ subroutine elec_read_band_energy !(band_energy,kpoint_r,kpoint_weight) end if if (.not. on_root) then - call comms_recv(band_energy(1, 1, 1), nbands*nspins*num_kpoints_on_node(0), root_id) - call comms_recv(kpoint_r(1, 1), 3*num_kpoints_on_node(0), root_id) - call comms_recv(kpoint_weight(1), num_kpoints_on_node(0), root_id) + call comms_recv(band_energy(1, 1, 1), nbands*nspins*num_kpoints_on_node(my_node_id), root_id) + call comms_recv(kpoint_r(1, 1), 3*num_kpoints_on_node(my_node_id), root_id) + call comms_recv(kpoint_weight(1), num_kpoints_on_node(my_node_id), root_id) end if if (on_root) close (unit=band_unit) @@ -1152,6 +1638,7 @@ subroutine elec_pdos_read integer :: dummyi, ib, ik, is, iorbitals integer :: pdos_in_unit, ierr, inodes character(filename_len) :: pdos_filename + logical :: full_debug_pdos_weights = .False. real(kind=dp) :: time0, time1, file_version real(kind=dp), parameter :: file_ver = 1.0_dp @@ -1188,7 +1675,7 @@ subroutine elec_pdos_read write (stdout, *) " pdos_mwab%nspins : ", pdos_mwab%nspins write (stdout, *) " pdos_mwab%norbitals: ", pdos_mwab%norbitals write (stdout, *) " pdos_mwab%nbands : ", pdos_mwab%nbands - endif + end if allocate (pdos_orbital%species_no(pdos_mwab%norbitals), stat=ierr) if (ierr /= 0) call io_error(" Error : cannot allocate pdos_orbital") @@ -1235,7 +1722,7 @@ subroutine elec_pdos_read allocate (nbands_occ(1:num_kpoints_on_node(my_node_id), 1:pdos_mwab%nspins), stat=ierr) if (ierr /= 0) stop " Error : cannot allocate nbands_occ" allocate (pdos_weights(1:pdos_mwab%norbitals, 1:pdos_mwab%nbands, & - 1:num_kpoints_on_node(0), 1:pdos_mwab%nspins), stat=ierr) + 1:num_kpoints_on_node(my_node_id), 1:pdos_mwab%nspins), stat=ierr) if (ierr /= 0) stop " Error : cannot allocate pdos_weights" if (on_root) then @@ -1257,7 +1744,7 @@ subroutine elec_pdos_read end do end do call comms_send(pdos_weights(1, 1, 1, 1), pdos_mwab%norbitals*pdos_mwab%nbands* & - nspins*num_kpoints_on_node(0), inodes) + nspins*num_kpoints_on_node(inodes), inodes) end do do ik = 1, num_kpoints_on_node(0) @@ -1275,7 +1762,7 @@ subroutine elec_pdos_read if (.not. on_root) then call comms_recv(pdos_weights(1, 1, 1, 1), pdos_mwab%norbitals*pdos_mwab%nbands* & - nspins*num_kpoints_on_node(0), root_id) + nspins*num_kpoints_on_node(my_node_id), root_id) end if if (on_root) close (pdos_in_unit) diff --git a/optados/src/jdos_utils.f90 b/optados/src/jdos_utils.f90 index 773043b7..a1ce9a5b 100644 --- a/optados/src/jdos_utils.f90 +++ b/optados/src/jdos_utils.f90 @@ -48,6 +48,7 @@ module od_jdos_utils !------------------------------------------------------------------------------- ! P U B L I C F U N C T I O N S public :: jdos_utils_calculate + public :: setup_energy_scale !------------------------------------------------------------------------------- real(kind=dp), save :: delta_bins ! Width of bins @@ -63,7 +64,7 @@ subroutine jdos_utils_calculate(matrix_weights, weighted_jdos) ! Main routine in dos module, drives the calculation of Density of states for ! both task : dos and also if it is required elsewhere. !=============================================================================== - use od_parameters, only: linear, fixed, adaptive, quad, iprint, dos_per_volume + use od_parameters, only: linear, fixed, adaptive, quad, iprint, dos_per_volume, photo use od_electronic, only: elec_read_band_gradient, band_gradient, nspins, electrons_per_state, & num_electrons, efermi_set use od_comms, only: on_root @@ -104,11 +105,10 @@ subroutine jdos_utils_calculate(matrix_weights, weighted_jdos) ! Now everything is set up, we can perform the dos accumulation in parellel time0 = io_time() - call setup_energy_scale - + call setup_energy_scale(E) if (fixed) then if (calc_weighted_jdos) then - call calculate_jdos('f', jdos_fixed, matrix_weights, weighted_jdos) + call calculate_jdos('f', jdos_fixed, matrix_weights, weighted_jdos=weighted_jdos) call jdos_utils_merge(jdos_fixed, weighted_jdos) else call calculate_jdos('f', jdos_fixed) @@ -118,7 +118,7 @@ subroutine jdos_utils_calculate(matrix_weights, weighted_jdos) end if if (adaptive) then if (calc_weighted_jdos) then - call calculate_jdos('a', jdos_adaptive, matrix_weights, weighted_jdos) + call calculate_jdos('a', jdos_adaptive, matrix_weights, weighted_jdos=weighted_jdos) call jdos_utils_merge(jdos_adaptive, weighted_jdos) else call calculate_jdos('a', jdos_adaptive) @@ -127,7 +127,7 @@ subroutine jdos_utils_calculate(matrix_weights, weighted_jdos) end if if (linear) then if (calc_weighted_jdos) then - call calculate_jdos('l', jdos_linear, matrix_weights, weighted_jdos) + call calculate_jdos('l', jdos_linear, matrix_weights, weighted_jdos=weighted_jdos) call jdos_utils_merge(jdos_linear, weighted_jdos) else call calculate_jdos('l', jdos_linear) @@ -155,14 +155,26 @@ subroutine jdos_utils_calculate(matrix_weights, weighted_jdos) !------------------------------------------------------------------------------- if (dos_per_volume) then - if (fixed) then - jdos_fixed = jdos_fixed/cell_volume - end if - if (adaptive) then - jdos_adaptive = jdos_adaptive/cell_volume - end if - if (linear) then - jdos_linear = jdos_linear/cell_volume + if (photo) then + if (fixed) then + jdos_fixed = jdos_fixed + end if + if (adaptive) then + jdos_adaptive = jdos_adaptive + end if + if (linear) then + jdos_linear = jdos_linear + end if + else + if (fixed) then + jdos_fixed = jdos_fixed/cell_volume + end if + if (adaptive) then + jdos_adaptive = jdos_adaptive/cell_volume + end if + if (linear) then + jdos_linear = jdos_linear/cell_volume + end if end if ! if(quad) then @@ -174,7 +186,7 @@ subroutine jdos_utils_calculate(matrix_weights, weighted_jdos) end subroutine jdos_utils_calculate !=============================================================================== - subroutine setup_energy_scale + subroutine setup_energy_scale(E) !=============================================================================== ! Sets up all broadening independent DOS concerns ! Calls the relevant dos calculator. @@ -189,6 +201,7 @@ subroutine setup_energy_scale integer :: idos, ierr real(kind=dp) :: max_band_energy + real(kind=dp), intent(out), allocatable, optional :: E(:) if (jdos_max_energy < 0.0_dp) then ! we have to work it out ourselves max_band_energy = maxval(band_energy) @@ -285,17 +298,20 @@ subroutine calculate_jdos(jdos_type, jdos, matrix_weights, weighted_jdos) use od_cell, only: num_kpoints_on_node, kpoint_grid_dim, kpoint_weight,& &recip_lattice use od_parameters, only: adaptive_smearing, fixed_smearing, iprint, & - &finite_bin_correction, scissor_op, hybrid_linear_grad_tol, hybrid_linear, exclude_bands, num_exclude_bands + finite_bin_correction, scissor_op, hybrid_linear_grad_tol, & + hybrid_linear, exclude_bands, num_exclude_bands, & + photo, photo_slab_max, photo_slab_min use od_io, only: io_error, stdout use od_electronic, only: band_gradient, nbands, band_energy, nspins, electrons_per_state, & & efermi use od_dos_utils, only: doslin, doslin_sub_cell_corners use od_algorithms, only: gaussian + use od_constants, only: pi implicit none integer :: ik, is, ib, idos, jb, i integer :: N2, N_geom, ierr - real(kind=dp) :: dos_temp, cuml, width, adaptive_smearing_temp + real(kind=dp) :: dos_temp, cuml, width, adaptive_smearing_temp, mean_height real(kind=dp) :: grad(1:3), step(1:3), EV(0:4), sub_cell_length(1:3) character(len=1), intent(in) :: jdos_type @@ -318,7 +334,7 @@ subroutine calculate_jdos(jdos_type, jdos, matrix_weights, weighted_jdos) case ("f") fixed = .true. case default - call io_error(" ERROR : unknown jdos_type in jcalculate_dos ") + call io_error(" ERROR : unknown jdos_type in calculate_jdos ") end select width = 0.0_dp @@ -328,6 +344,10 @@ subroutine calculate_jdos(jdos_type, jdos, matrix_weights, weighted_jdos) do i = 1, 3 sub_cell_length(i) = sqrt(recip_lattice(i, 1)**2 + recip_lattice(i, 2)**2 + recip_lattice(i, 3)**2)*step(i) end do + if (photo) then + mean_height = (photo_slab_min + photo_slab_max)/(2*2) + sub_cell_length(3) = sqrt(recip_lattice(3, 1)**2 + recip_lattice(3, 2)**2 + (pi/mean_height)**2)*step(3) + end if adaptive_smearing_temp = adaptive_smearing*sum(sub_cell_length)/3.0_dp end if @@ -426,15 +446,17 @@ subroutine jdos_utils_merge(jdos, weighted_jdos) !=============================================================================== use od_comms, only: comms_reduce use od_electronic, only: nspins - use od_comms, only: comms_reduce implicit none real(kind=dp), intent(inout), allocatable, optional :: weighted_jdos(:, :, :) ! bins.spins, orbitals real(kind=dp), allocatable, intent(inout) :: jdos(:, :) + integer :: N_geom + if (present(weighted_jdos)) N_geom = size(weighted_jdos, 3) + call comms_reduce(jdos(1, 1), nspins*jdos_nbins, "SUM") - if (present(weighted_jdos)) call comms_reduce(weighted_jdos(1, 1, 1), nspins*jdos_nbins*1, "SUM") + if (present(weighted_jdos)) call comms_reduce(weighted_jdos(1, 1, 1), nspins*jdos_nbins*N_geom, "SUM") ! if(.not.on_root) then ! if(allocated(jdos)) deallocate(jdos,stat=ierr) diff --git a/optados/src/od2od.f90 b/optados/src/od2od.f90 index 969f63b3..fa1831e4 100644 --- a/optados/src/od2od.f90 +++ b/optados/src/od2od.f90 @@ -5,7 +5,8 @@ module od_conv use od_constants, only: dp use od_electronic, only: elec_read_optical_mat, elec_read_band_gradient, elec_read_elnes_mat,& & elec_pdos_read, elec_read_band_energy, omefile_header, domefile_header, pdosfile_header,& - & elnesfile_header + & elnesfile_header, elec_read_foptical_mat, femfile_header, fem_energy_info, tmprob_file_header, & + & elec_read_transmit_prob, photo_gkgrid, photo_gkgrid_file_header, elec_read_gk_grid use od_parameters, only: iprint use od_io, only: stdout, io_error, seedname implicit none @@ -19,6 +20,7 @@ module od_conv !! Type of file to convert to. character(len=10), save :: format_precision = "es23.10" !! Things get messy below 10 s.f. between bin files and fmt files + contains !========================================================================= subroutine print_usage() @@ -33,6 +35,14 @@ subroutine print_usage() write (stdout, '(A)') " and is one of: " write (stdout, '(A)') " ome_fmt : a formatted optical matrix element file" write (stdout, '(A)') " ome_bin : an unformatted optical matrix element file" + ! Added by F. Mildner (04/2023+02/2025) for photoemission + write (stdout, '(A)') " fem_fmt : a formatted free electron optical matrix element file" + write (stdout, '(A)') " fem_bin : an unformatted free electron optical matrix element file" + write (stdout, '(A)') " tmprob_fmt : a formatted bandwise electron transmission coefficient file" + write (stdout, '(A)') " tmprob_bin : an unformatted bandwise electron transmission coefficient file" + write (stdout, '(A)') " gkgrid_fmt : a formatted bandwise list of transverse momenta values and contributions" + write (stdout, '(A)') " gkgrid_bin : an unformatted bandwise list of transverse momenta values and contributions" + write (stdout, '(A)') " dome_fmt : a formatted diagonal optical matrix element file" write (stdout, '(A)') " dome_bin : an unformatted diagonal optical matrix element file" write (stdout, '(A)') " pdos_fmt : a formatted projected density of states file" @@ -246,6 +256,431 @@ subroutine write_ome_bin() write (stdout, *) " Sucesfully written an unformatted ome file --> "//trim(outseedname)//".ome_bin" end subroutine write_ome_bin + !========================================================================= + ! F R E E E L E C T R O N O P T I C A L M A T R I X E L E M E N T S + !========================================================================= + + !========================================================================= + subroutine read_fem_fmt() + !! Read a formatted Optical Matrix Elements file. + use od_constants, only: dp, bohr2ang, H2eV + use od_io, only: io_time, filename_len, seedname, stdout, io_file_unit,& + & io_error + use od_cell, only: nkpoints + use od_electronic, only: nspins, nbands, foptical_mat + use od_constants, only: bohr2ang, H2eV + implicit none + + real(dp):: file_version = 1.0_dp ! File version + character(len=100):: string + integer :: ik, is, ib, i, jb, energy_count, ierr, fem_unit = 6 + + write (stdout, *) " Read a formatted .fem file. " + + open (unit=fem_unit, form='formatted', recl=1073741824, file=trim(seedname)//".fem_fmt") + read (fem_unit, '('//trim(format_precision)//')') file_version + + read (fem_unit, '(a80)') femfile_header + do i = 1, 5 + read (fem_unit, '('//trim(format_precision)//')') fem_energy_info(i) + end do + + energy_count = int(fem_energy_info(1)) + write (stdout, *) fem_energy_info + if (.not. allocated(foptical_mat)) then + write (stdout, *) " Allocating foptical_mat." + allocate (foptical_mat(nbands, 3, energy_count, nkpoints, nspins), stat=ierr) + end if + ! Total number of elements of fem + write (stdout, *) 'nbands', nbands, 'energy_count', energy_count + write (string, '(I0,"(1x,",a,")")') 2*3*nbands*energy_count, trim(format_precision) + write (stdout, *) string + + ! write(string,'(a)') trim(format_precision) + write (stdout, *) nkpoints, nspins, nbands + + do ik = 1, nkpoints + do is = 1, nspins + read (fem_unit, '('//trim(string)//')') (((foptical_mat(ib, i, jb, ik, is), ib=1, nbands), i=1, 3), jb=1, energy_count) + end do + end do + + foptical_mat = foptical_mat*(bohr2ang*H2eV) + + close (unit=fem_unit) + + write (stdout, *) trim(seedname)//".fem_fmt"//"--> Formatted fem sucessfully read. " + + end subroutine read_fem_fmt + + !========================================================================= + subroutine write_fem_fmt() + !! Write a formatted ome file. + use od_constants, only: dp, bohr2ang, H2eV + use od_io, only: io_time, filename_len, stdout, io_file_unit,& + & io_error + use od_cell, only: nkpoints + use od_electronic, only: nspins, nbands, foptical_mat + use od_constants, only: bohr2ang, H2eV + implicit none + + real(dp):: file_version = 1.0_dp ! File version + character(len=100):: string + integer :: ik, is, ib, i, jb, energy_count, fem_unit = 6 + + write (stdout, *) " Write a formatted .fem file. " + + foptical_mat = foptical_mat/(bohr2ang*H2eV) + energy_count = nint(fem_energy_info(1)) + + open (unit=fem_unit, form='formatted', file=trim(outseedname)//".fem_fmt") + + write (string, '(I0,"(1x,",a,")")') 2*3*nbands*energy_count, trim(format_precision) + + write (stdout, '(a80)') adjustl(femfile_header) + + write (fem_unit, '('//trim(format_precision)//')') file_version + write (fem_unit, '(a80)') adjustl(femfile_header) + do i = 1, 5 + write (fem_unit, '('//format_precision//')') fem_energy_info(i) + end do + + do ik = 1, nkpoints + do is = 1, nspins + write (fem_unit, '('//trim(string)//')') (((foptical_mat(ib, i, jb, ik, is), ib=1, nbands), i=1, 3), jb=1, energy_count) + end do + end do + + close (unit=fem_unit) + + write (stdout, *) " Sucesfully written a formatted fem file --> "//trim(outseedname)//".fem_fmt" + end subroutine write_fem_fmt + + !========================================================================= + subroutine read_fem_bin() + !! Read a binary ome file. Wrapper to keep the naming tidy. + implicit none + write (stdout, *) " Read a unformatted fem_bin file. " + + call elec_read_foptical_mat() + write (stdout, *) " "//trim(seedname)//".fem_bin"//" --> Unformatted fem_bin sucessfully read. " + end subroutine read_fem_bin + + !========================================================================= + subroutine write_fem_bin() + !! Write a binary ome file. + use od_constants, only: dp, bohr2ang, H2eV + use od_io, only: io_time, filename_len, stdout, io_file_unit,& + & io_error + use od_cell, only: nkpoints + use od_electronic, only: nspins, nbands, foptical_mat + use od_constants, only: bohr2ang, H2eV + implicit none + + real(dp):: file_version = 1.0_dp ! File version + integer :: ik, is, ib, i, jb, energy_count, fem_unit = 6 + + write (stdout, *) " Write a binary fem file." + + foptical_mat = foptical_mat/(bohr2ang*H2eV) + energy_count = int(fem_energy_info(1)) + + open (unit=fem_unit, form='unformatted', file=trim(outseedname)//".fem_bin") + + write (stdout, *) "-> Femfile_version ", file_version + write (fem_unit) file_version + write (stdout, *) "-> Femfile_header ", trim(femfile_header) + write (fem_unit) adjustl(femfile_header) + do i = 1, 5 + write (fem_unit) fem_energy_info(i) + end do + + do ik = 1, nkpoints + do is = 1, nspins + write (fem_unit) (((foptical_mat(ib, jb, i, ik, is), ib=1, nbands), i=1, 3), jb=1, energy_count) + end do + end do + + write (stdout, *) " Succesfully written an unformatted fem file --> "//trim(outseedname)//".fem_bin" + end subroutine write_fem_bin + + !========================================================================= + ! B A N D T R A N S M I S S I O N C O E F F I C I E N T S + !========================================================================= + + !========================================================================= + !========================================================================= + subroutine read_tmprob_fmt() + !! Read a formatted Optical Matrix Elements file. + use od_constants, only: dp, bohr2ang, H2eV + use od_io, only: io_time, filename_len, seedname, stdout, io_file_unit,& + & io_error + use od_cell, only: nkpoints + use od_electronic, only: nspins, nbands, transmit_prob + use od_constants, only: bohr2ang, H2eV + implicit none + + real(dp):: file_version = 1.0_dp ! File version + character(len=100):: string + integer :: ik, is, ib, ierr, tmcoeff_unit = 6 + + write (stdout, *) " Read a formatted .tmprob file. " + + open (unit=tmcoeff_unit, form='formatted', recl=1073741824, file=trim(seedname)//".tmprob_fmt") + read (tmcoeff_unit, '('//trim(format_precision)//')') file_version + + read (tmcoeff_unit, '(a80)') tmprob_file_header + + if (.not. allocated(transmit_prob)) then + write (stdout, *) " Allocating transmit_coeffs." + allocate (transmit_prob(nbands, nspins, nkpoints), stat=ierr) + end if + ! ! Total number of elements of tmprob + ! write(stdout,*) 'nbands', nbands + write (string, '(I0,"(1x,",a,")")') nbands, trim(format_precision) + ! write(stdout,*) string + + ! write(string,'(a)') trim(format_precision) + ! write(stdout,*) nkpoints, nspins, nbands + + do ik = 1, nkpoints + do is = 1, nspins + read (tmcoeff_unit, '('//trim(string)//')') (transmit_prob(ib, ik, is), ib=1, nbands) + end do + end do + + close (unit=tmcoeff_unit) + + write (stdout, *) trim(seedname)//".tmprob_fmt"//"--> Formatted tmprob sucessfully read. " + + end subroutine read_tmprob_fmt + + !========================================================================= + subroutine write_tmprob_fmt() + !! Write a formatted ome file. + use od_constants, only: dp, bohr2ang, H2eV + use od_io, only: io_time, filename_len, stdout, io_file_unit,& + & io_error + use od_cell, only: nkpoints + use od_electronic, only: nspins, nbands, transmit_prob + use od_constants, only: bohr2ang, H2eV + implicit none + + real(dp):: file_version = 1.0_dp ! File version + character(len=100):: string + integer :: ik, is, ib, tmcoeff_unit = 6 + + write (stdout, *) " Write a formatted .tmprob file. " + + open (unit=tmcoeff_unit, form='formatted', file=trim(outseedname)//".tmprob_fmt") + + write (string, '(I0,"(1x,",a,")")') nbands, trim(format_precision) + ! write(stdout, *) string + + write (stdout, '(a80)') tmprob_file_header + write (stdout, '(a80)') adjustl(tmprob_file_header) + + write (tmcoeff_unit, '('//trim(format_precision)//')') file_version + write (tmcoeff_unit, '(a80)') adjustl(tmprob_file_header) + + do ik = 1, nkpoints + do is = 1, nspins + write (tmcoeff_unit, '('//trim(string)//')') (transmit_prob(ib, ik, is), ib=1, nbands) + end do + end do + + close (unit=tmcoeff_unit) + + write (stdout, *) " Sucesfully written a formatted tmprob file --> "//trim(outseedname)//".tmprob_fmt" + end subroutine write_tmprob_fmt + + !========================================================================= + subroutine read_tmprob_bin() + !! Read a binary ome file. Wrapper to keep the naming tidy. + implicit none + write (stdout, *) " Read an unformatted tmprob file. " + + call elec_read_transmit_prob() + write (stdout, *) " "//trim(seedname)//".tmprob_bin"//"--> Unformatted tmprob sucessfully read. " + end subroutine read_tmprob_bin + + !========================================================================= + subroutine write_tmprob_bin() + !! Write a binary ome file. + use od_constants, only: dp, bohr2ang, H2eV + use od_io, only: io_time, filename_len, stdout, io_file_unit, io_error + use od_cell, only: nkpoints + use od_electronic, only: nspins, nbands, transmit_prob + use od_constants, only: bohr2ang, H2eV + implicit none + + real(dp):: file_version = 1.0_dp ! File version + integer :: ik, is, ib, tmcoeff_unit = 6 + + write (stdout, *) " Write a binary tmprob file." + + open (unit=tmcoeff_unit, form='unformatted', file=trim(outseedname)//".tmprob_bin") + + write (stdout, *) "-> tmprob file_version ", file_version + write (tmcoeff_unit) file_version + write (stdout, *) "-> tmprob file_header ", trim(tmprob_file_header) + write (tmcoeff_unit) adjustl(tmprob_file_header) + + ! write(0,*) nkpoints, nspins, nbands + do ik = 1, nkpoints + do is = 1, nspins + write (tmcoeff_unit) (transmit_prob(ib, ik, is), ib=1, nbands) + end do + end do + + write (stdout, *) " Sucesfully written an unformatted tmprob file --> "//trim(outseedname)//".tmprob_bin" + end subroutine write_tmprob_bin + + !========================================================================= + ! P H O T O S P E C T R A L F U N C T I O N + !========================================================================= + + !========================================================================= + !========================================================================= + subroutine read_gkgrid_fmt() + !! Read a formatted Optical Matrix Elements file. + use od_constants, only: dp, bohr2ang, H2eV + use od_io, only: io_time, filename_len, seedname, stdout, io_file_unit,& + & io_error + use od_cell, only: nkpoints + use od_electronic, only: nspins, nbands, photo_gkgrid + use od_constants, only: bohr2ang, H2eV + implicit none + + real(dp):: file_version = 1.0_dp ! File version + character(len=100):: string + integer :: ik, is, ib, i, gdx, ierr, max_gvec, gkgrid_unit = 6 + + write (stdout, *) " Read a formatted .gkgrid_fmt file. " + + open (unit=gkgrid_unit, form='formatted', recl=1073741824, file=trim(seedname)//".gkgrid_fmt") + read (gkgrid_unit, '('//trim(format_precision)//')') file_version + read (gkgrid_unit, '(I6)') max_gvec + + read (gkgrid_unit, '(a80)') photo_gkgrid_file_header + if (.not. allocated(photo_gkgrid)) then + write (stdout, *) " Allocating gk grid contributions. --> number of gkgrid elements: ", max_gvec + allocate (photo_gkgrid(3, max_gvec, nbands, nspins, nkpoints), stat=ierr) + end if + ! ! Total number of elements of tmprob + ! write(stdout,*) 'nbands', nbands + write (string, '(I0,"(1x,",a,")")') nbands*max_gvec*3, trim(format_precision) + ! write(stdout,*) string + + ! write(string,'(a)') trim(format_precision) + ! write(stdout,*) nkpoints, nspins, nbands + + do ik = 1, nkpoints + do is = 1, nspins + read (gkgrid_unit, '('//trim(string)//')') (((photo_gkgrid(i, gdx, ib, is, ik), i=1, 3), gdx=1, max_gvec), & + ib=1, nbands) + end do + end do + + photo_gkgrid(1:2, :, :, :, :) = photo_gkgrid(1:2, :, :, :, :)/bohr2ang + + close (unit=gkgrid_unit) + + write (stdout, *) trim(seedname)//".gkgrid_fmt"//"--> Formatted gkgrid sucessfully read. " + + end subroutine read_gkgrid_fmt + + !========================================================================= + subroutine write_gkgrid_fmt() + !! Write a formatted ome file. + use od_constants, only: dp, bohr2ang, H2eV + use od_io, only: io_time, filename_len, stdout, io_file_unit,& + & io_error + use od_cell, only: nkpoints + use od_electronic, only: nspins, nbands, photo_gkgrid, photo_gkgrid_file_header + use od_constants, only: bohr2ang, H2eV + implicit none + + real(dp):: file_version = 1.0_dp ! File version + character(len=100):: string + integer :: ik, is, ib, i, gdx, max_gvec, gkgrid_unit = 6 + + max_gvec = size(photo_gkgrid, 2) + + write (stdout, *) " Write a formatted .gkgrid file. " + + open (unit=gkgrid_unit, form='formatted', file=trim(outseedname)//".gkgrid_fmt") + + write (string, '(I0,"(1x,",a,")")') nbands*max_gvec*3, trim(format_precision) + ! write(stdout, *) string + + write (stdout, '(a80)') photo_gkgrid_file_header + write (stdout, '(a80)') adjustl(photo_gkgrid_file_header) + + write (gkgrid_unit, '('//trim(format_precision)//')') file_version + write (gkgrid_unit, '(I6)') max_gvec + write (gkgrid_unit, '(a80)') adjustl(photo_gkgrid_file_header) + + photo_gkgrid(1:2, :, :, :, :) = photo_gkgrid(1:2, :, :, :, :)*bohr2ang + + do ik = 1, nkpoints + do is = 1, nspins + write (gkgrid_unit, '('//trim(string)//')') (((photo_gkgrid(i, gdx, ib, is, ik), i=1, 3), & + gdx=1, max_gvec), ib=1, nbands) + end do + end do + + close (unit=gkgrid_unit) + + write (stdout, *) " Sucesfully written a formatted gkgrid file --> "//trim(outseedname)//".gkgrid_fmt" + end subroutine write_gkgrid_fmt + + !========================================================================= + subroutine read_gkgrid_bin() + !! Read a binary ome file. Wrapper to keep the naming tidy. + implicit none + write (stdout, *) " Read an unformatted gkgrid file. " + call elec_read_gk_grid() + write (stdout, *) "-> number of gk grid elements", size(photo_gkgrid, 2) + write (stdout, *) " "//trim(seedname)//".gkgrid_bin"//"--> Unformatted gkgrid sucessfully read. " + end subroutine read_gkgrid_bin + + !========================================================================= + subroutine write_gkgrid_bin() + !! Write a binary ome file. + use od_constants, only: dp, bohr2ang, H2eV + use od_io, only: io_time, filename_len, stdout, io_file_unit, io_error + use od_cell, only: nkpoints + use od_electronic, only: nspins, nbands, photo_gkgrid, photo_gkgrid_file_header + use od_constants, only: bohr2ang, H2eV + implicit none + + real(dp):: file_version = 1.0_dp ! File version + integer :: ik, is, ib, i, gdx, max_gvec, gkgrid_unit = 6 + + write (stdout, *) " Write a binary gkgrid file." + max_gvec = size(photo_gkgrid, 2) + open (unit=gkgrid_unit, form='unformatted', file=trim(outseedname)//".gkgrid_bin") + + write (stdout, *) "-> gkgrid file_version ", file_version + write (stdout, *) "-> number of gk grid elements", max_gvec + write (gkgrid_unit) file_version + write (gkgrid_unit) max_gvec + write (stdout, *) "-> gkgrid file_header ", trim(photo_gkgrid_file_header) + write (gkgrid_unit) adjustl(photo_gkgrid_file_header) + + photo_gkgrid(1:2, :, :, :, :) = photo_gkgrid(1:2, :, :, :, :)*bohr2ang + + ! write(0,*) nkpoints, nspins, nbands + do ik = 1, nkpoints + do is = 1, nspins + write (gkgrid_unit) (((photo_gkgrid(i, gdx, ib, is, ik), i=1, 3), gdx=1, max_gvec), ib=1, nbands) + end do + end do + + write (stdout, *) " Sucesfully written an unformatted gkgrid file --> "//trim(outseedname)//".gkgrid_bin" + end subroutine write_gkgrid_bin + !========================================================================= ! D I A G O N A L O P T I C A L M A T R I X E L E M E N T S !========================================================================= @@ -256,14 +691,14 @@ subroutine read_dome_fmt() use od_constants, only: dp use od_io, only: io_time, filename_len, seedname, stdout, io_file_unit,& & io_error - use od_cell, only: num_kpoints_on_node, nkpoints + use od_cell, only: nkpoints use od_electronic, only: nspins, nbands, band_gradient use od_constants, only: bohr2ang, H2eV implicit none real(dp):: file_version = 1.0_dp ! File version character(len=100):: string - integer :: ik, is, ib, i, jb, dome_unit = 6 + integer :: ik, is, ib, i, dome_unit = 6 write (stdout, *) " Read a formatted dome file. " @@ -298,16 +733,16 @@ end subroutine read_dome_fmt subroutine write_dome_fmt() !! Write a diagonal ome formatted file. use od_constants, only: dp - use od_io, only: io_time, filename_len, seedname, stdout, io_file_unit,& + use od_io, only: io_time, filename_len, stdout, io_file_unit,& & io_error - use od_cell, only: num_kpoints_on_node, nkpoints + use od_cell, only: nkpoints use od_electronic, only: nspins, nbands, band_gradient use od_constants, only: bohr2ang, H2eV implicit none real(dp):: file_version = 1.0_dp ! File version character(len=100):: string - integer :: ik, is, ib, i, jb, dome_unit = 6 + integer :: ik, is, ib, i, dome_unit = 6 write (stdout, *) " Write a formatted ome file." @@ -344,16 +779,15 @@ end subroutine read_dome_bin subroutine write_dome_bin() !! Write a diagonal ome file. use od_constants, only: dp - use od_io, only: io_time, filename_len, seedname, stdout, io_file_unit,& - & io_error - use od_cell, only: num_kpoints_on_node, nkpoints + use od_io, only: io_time, filename_len, stdout, io_file_unit, io_error + use od_cell, only: nkpoints use od_electronic, only: nspins, nbands, band_gradient use od_constants, only: bohr2ang, H2eV implicit none real(dp):: file_version = 1.0_dp ! File version - integer :: ik, is, ib, i, jb, dome_unit = 6 + integer :: ik, is, ib, i, dome_unit = 6 write (stdout, *) " Write a binary dome file." @@ -951,7 +1385,7 @@ program od2od implicit none logical :: file_found - logical :: ome_conv, dome_conv, pdos_conv, elnes_conv, dummy_conv + logical :: ome_conv, fem_conv, tmcoeff_conv, dome_conv, pdos_conv, elnes_conv, dummy_conv !! Flags to stop people trying to, say, read in a pdos and write out an !! elnes. That's not going to end well. real(kind=dp) :: time0, time1 @@ -1013,6 +1447,8 @@ program od2od write (stdout, *) "+----------------------------------------------------------------------------+" ome_conv = .false. + fem_conv = .false. + tmcoeff_conv = .false. dome_conv = .false. pdos_conv = .false. elnes_conv = .false. @@ -1030,6 +1466,36 @@ program od2od call get_band_energy() call write_read_file() call read_ome_bin() +case ("fem_fmt") + fem_conv = .true. + call get_band_energy() + call write_read_file() + call read_fem_fmt() +case ("fem_bin") + fem_conv = .true. + call get_band_energy() + call write_read_file() + call read_fem_bin() +case ("tmprob_fmt") + tmcoeff_conv = .true. + call get_band_energy() + call write_read_file() + call read_tmprob_fmt() +case ("tmprob_bin") + tmcoeff_conv = .true. + call get_band_energy() + call write_read_file() + call read_tmprob_bin() +case ("gkgrid_fmt") + tmcoeff_conv = .true. + call get_band_energy() + call write_read_file() + call read_gkgrid_fmt() +case ("gkgrid_bin") + tmcoeff_conv = .true. + call get_band_energy() + call write_read_file() + call read_gkgrid_bin() case ("dome_fmt") dome_conv = .true. call get_band_energy() @@ -1083,6 +1549,30 @@ program od2od &//trim(outfile)) if (dome_conv) call pad_an_ome() call write_ome_bin() +case ("fem_fmt") + if (.not. (fem_conv)) call io_error(' Input format '//trim(infile)//' not compatible with output format '& + &//trim(outfile)) + call write_fem_fmt() +case ("fem_bin") + if (.not. (fem_conv)) call io_error(' Input format '//trim(infile)//' not compatible with output format '& + &//trim(outfile)) + call write_fem_bin() +case ("tmprob_fmt") + if (.not. (tmcoeff_conv)) call io_error(' Input format '//trim(infile)//' not compatible with output format'& + &//trim(outfile)) + call write_tmprob_fmt +case ("tmprob_bin") + if (.not. (tmcoeff_conv)) call io_error(' Input format '//trim(infile)//' not compatible with output format'& + &//trim(outfile)) + call write_tmprob_bin +case ("gkgrid_fmt") + if (.not. (tmcoeff_conv)) call io_error(' Input format '//trim(infile)//' not compatible with output format'& + &//trim(outfile)) + call write_gkgrid_fmt +case ("gkgrid_bin") + if (.not. (tmcoeff_conv)) call io_error(' Input format '//trim(infile)//' not compatible with output format'& + &//trim(outfile)) + call write_gkgrid_bin case ("dome_fmt") if (.not. (dome_conv .or. ome_conv)) call io_error(' Input format '//trim(infile)//& &' not compatible with output format '//trim(outfile)) diff --git a/optados/src/optados.f90 b/optados/src/optados.f90 index aaa0aa6b..7c7723bc 100644 --- a/optados/src/optados.f90 +++ b/optados/src/optados.f90 @@ -38,7 +38,8 @@ program optados use od_io, only: io_get_seedname, io_time, io_date, io_file_unit,&! Functions & stdout, stderr, seedname ! Variables use od_parameters, only: param_read, param_write_header, param_Dist, param_write, & - param_dealloc, pdos, pdis, dos, jdos, core, optics, iprint, param_write_atomic_coord + param_dealloc, pdos, pdis, dos, jdos, core, optics, photo, iprint, param_write_atomic_coord, & + devel_flag, photo_photon_energy, photo_model use od_cell, only: cell_calc_lattice, cell_report_parameters, cell_dist use od_electronic, only: elec_read_band_energy, elec_read_band_energy_ordered, elec_report_parameters use od_dos, only: dos_calculate @@ -47,10 +48,11 @@ program optados use od_pdos, only: pdos_calculate use od_pdis, only: pdis_calculate use od_optics, only: optics_calculate + use od_photo, only: photo_calculate use od_build, only: build_info implicit none - real(kind=dp) :: time0, time1 ! Varaibles for timing + real(kind=dp) :: time0, time1 ! Variables for timing logical :: odo_found ! Ouptut file exists? character(len=9) :: stat, pos ! Status and position of .odo file character(len=9) :: ctime ! Temp. time string @@ -201,6 +203,23 @@ program optados end if !-------------------------------------------------------------------------! + !-------------------------------------------------------------------------! + ! C A L L P H O T O E M I S S I O N R O U T I N E S + if (photo) then + time0 = io_time() + call photo_calculate + time1 = io_time() + if (on_root) then + write (stdout, '(1x,a78)') '| |' + write (stdout, '(1x,a59,f11.3,a8)') & + '+ Time to calculate Photoemission ', time1 - time0, ' (sec) +' + write (stdout, '(1x,a78)') '+============================================================================+' + write (stdout, *) ' ' + write (stdout, *) ' ' + end if + end if + !-------------------------------------------------------------------------! + !-------------------------------------------------------------------------! ! C A L L J D O S R O U T I N E S if (jdos) then diff --git a/optados/src/optics.f90 b/optados/src/optics.f90 index 37a90b94..2752a11d 100644 --- a/optados/src/optics.f90 +++ b/optados/src/optics.f90 @@ -23,14 +23,28 @@ !=============================================================================== module od_optics - use od_constants, only: dp + use od_constants, only: dp, epsilon_0, e_charge, e_mass, hbar, c_speed implicit none private public :: optics_calculate + public :: make_weights + public :: calc_epsilon_2 + public :: calc_epsilon_1 + public :: calc_conduct + public :: calc_refract + public :: calc_loss_fn + public :: calc_absorp + public :: calc_reflect + public :: write_epsilon + public :: write_conduct + public :: write_refract + public :: write_loss_fn + public :: write_absorp + public :: write_reflect type :: graph_labels - character(20) :: name + character(40) :: name character(40) :: title character(20) :: x_label character(20) :: y_label @@ -65,12 +79,6 @@ module od_optics integer :: N integer :: N2 - real(kind=dp), parameter :: epsilon_0 = 8.8541878176E-12_dp - real(kind=dp), parameter :: e_charge = 1.602176487E-19_dp - real(kind=dp), parameter :: e_mass = 9.10938215E-31_dp - real(kind=dp), parameter :: hbar = 1.054571628E-34_dp - real(kind=dp), parameter :: c_speed = 299792458.0_dp - contains subroutine optics_calculate @@ -80,11 +88,11 @@ subroutine optics_calculate use od_electronic, only: optical_mat, elec_read_optical_mat, nbands, nspins, & efermi, efermi_set, elec_dealloc_optical - use od_cell, only: cell_volume, num_kpoints_on_node, kpoint_r + use od_cell, only: cell_volume, num_kpoints_on_node, kpoint_r, real_lattice use od_jdos_utils, only: jdos_utils_calculate use od_comms, only: on_root, my_node_id use od_parameters, only: optics_geom, adaptive, linear, fixed, optics_intraband, & - optics_drude_broadening + optics_drude_broadening, photo_slab_min, photo_slab_max, devel_flag use od_dos_utils, only: dos_utils_calculate_at_e, dos_utils_set_efermi use od_io, only: stdout @@ -101,10 +109,10 @@ subroutine optics_calculate call elec_read_optical_mat ! Form matrix element - call make_weights + call make_weights(matrix_weights) ! Send matrix element to jDOS routine and get weighted jDOS back - call jdos_utils_calculate(matrix_weights, weighted_jdos) + call jdos_utils_calculate(matrix_weights, weighted_jdos=weighted_jdos) ! Calculate weighted DOS at Ef for intraband term if (optics_intraband) then @@ -124,11 +132,9 @@ subroutine optics_calculate if (on_root) then ! Calculate epsilon_2 - call calc_epsilon_2 - + call calc_epsilon_2(weighted_jdos, weighted_dos_at_e) ! Calculate epsilon_1 call calc_epsilon_1 - ! Calculate other optical properties if (.not. index(optics_geom, 'tensor') > 0) then call calc_conduct @@ -142,8 +148,8 @@ subroutine optics_calculate call write_epsilon if (.not. index(optics_geom, 'tensor') > 0) then call write_conduct - call write_refract call write_loss_fn + call write_refract call write_absorp call write_reflect end if @@ -154,7 +160,7 @@ end subroutine optics_calculate ! Subroutines go here !*************************************************************** - subroutine make_weights + subroutine make_weights(matrix_weights) !*************************************************************** use od_constants, only: dp use od_electronic, only: nbands, nspins, optical_mat, num_electrons, & @@ -165,6 +171,8 @@ subroutine make_weights use od_io, only: io_error, stdout use od_comms, only: my_node_id + real(kind=dp), intent(out), allocatable, dimension(:, :, :, :, :) :: matrix_weights + real(kind=dp), dimension(3) :: qdir real(kind=dp), dimension(3) :: qdir1 real(kind=dp), dimension(3) :: qdir2 @@ -353,7 +361,7 @@ subroutine make_weights matrix_weights(n_eigen, n_eigen2, N, N_spin, N_geom) = (factor/3.0_dp)* & & (real(g(1)*conjg(g(1)), dp) + real(g(2)*conjg(g(2)), dp) + & & real(g(3)*conjg(g(3)), dp)) - write (*, *) matrix_weights(n_eigen, n_eigen2, N, N_spin, N_geom) + ! write (*, *) matrix_weights(n_eigen, n_eigen2, N, N_spin, N_geom) ! print *, n_eigen, n_eigen2, N, matrix_weights(n_eigen,n_eigen2,N,N_spin,N_geom) ! print *, band_energy(n_eigen2,N_spin,N), band_energy(n_eigen,N_spin,N) else @@ -492,7 +500,7 @@ subroutine make_weights end subroutine make_weights !*************************************************************** - subroutine calc_epsilon_2 + subroutine calc_epsilon_2(weighted_jdos, weighted_dos_at_e, photo_atom_volume) !*************************************************************** ! This subroutine calculates epsilon_2 @@ -500,19 +508,37 @@ subroutine calc_epsilon_2 use od_cell, only: nkpoints, cell_volume use od_electronic, only: nspins, electrons_per_state, nbands use od_jdos_utils, only: E, jdos_nbins - use od_parameters, only: optics_intraband, optics_drude_broadening + use od_parameters, only: optics_intraband, optics_drude_broadening, photo, iprint + use od_io, only: stdout + use od_comms, only: on_root + + real(kind=dp), intent(in), allocatable, dimension(:, :, :) :: weighted_jdos + real(kind=dp), intent(in), allocatable, dimension(:, :) :: weighted_dos_at_e + real(kind=dp), intent(in), optional :: photo_atom_volume integer :: N_energy integer :: N integer :: N_spin integer :: N2 + integer :: jdos_bin + integer :: i, j real(kind=dp) ::dE real(kind=dp) :: x real(kind=dp) :: epsilon2_const dE = E(2) - E(1) - epsilon2_const = (e_charge*pi*1E-20)/(cell_volume*1E-30*epsilon_0) + if (present(photo_atom_volume)) then + epsilon2_const = (e_charge*pi*1E-20)/(photo_atom_volume*1E-30*epsilon_0) + + if (iprint .gt. 2) write (stdout, '(1x,a33,1x,f15.8,3x,a25)') & + '+------------ Using atom_volume =', photo_atom_volume, '------------------------+' + else + if (iprint .gt. 2) write (stdout, '(1x,a78)') & + '+----------------------------- Using cell_volume ----------------------------+' + epsilon2_const = (e_charge*pi*1E-20)/(cell_volume*1E-30*epsilon_0) + end if + !epsilon2_const = (e_charge*pi*1E-20)/(cell_volume*1E-30*epsilon_0) if (optics_intraband) then allocate (intra(N_geom)) @@ -522,7 +548,16 @@ subroutine calc_epsilon_2 intra(N) = intra(N) + weighted_dos_at_e(N_spin, N) end do end do - intra = intra*e_charge/(cell_volume*1E-10*epsilon_0) + if (present(photo_atom_volume)) then + if (iprint .gt. 2) write (stdout, '(1x,a33,1x,f15.8,3x,a25)') '+------------ Using atom_volume =', photo_atom_volume, & + '------------------------+' + intra = intra*e_charge/(photo_atom_volume*1E-10*epsilon_0) + else + if (iprint .gt. 2) write (stdout, '(1x,a78)') & + '+----------------------------- Using cell_volume ----------------------------+' + intra = intra*e_charge/(cell_volume*1E-10*epsilon_0) + end if + ! intra = intra*e_charge/(cell_volume*1E-10*epsilon_0) end if if (.not. optics_intraband) then @@ -560,9 +595,17 @@ subroutine calc_epsilon_2 x = x + ((N*(dE**2)*epsilon(N, 2, 1, 3))/((hbar**2)*E(N)*e_charge)) end if end do - N_eff = (x*e_mass*cell_volume*1E-30*epsilon_0*2)/(pi) + if (present(photo_atom_volume)) then + N_eff = (x*e_mass*photo_atom_volume*1E-30*epsilon_0*2)/(pi) + if (iprint .gt. 2) write (stdout, '(1x,a33,1x,f15.8,3x,a25)') '+------------ Using atom_volume =', photo_atom_volume, & + '------------------------+' + else + if (iprint .gt. 2) write (stdout, '(1x,a78)') & + '+----------------------------- Using cell_volume ----------------------------+' + N_eff = (x*e_mass*cell_volume*1E-30*epsilon_0*2)/(pi) + end if + ! N_eff = (x*e_mass*cell_volume*1E-30*epsilon_0*2)/(pi) end if - end subroutine calc_epsilon_2 !*************************************************************** @@ -774,11 +817,11 @@ subroutine calc_refract &(epsilon(N_energy, 2, 1, 1)**2))**0.5_dp) - epsilon(N_energy, 1, 1, 1)))**(0.5_dp) end do else - do N_energy = 1, jdos_nbins + do N_energy = 2, jdos_nbins refract(N_energy, 1) = (0.5_dp*((((epsilon(N_energy, 1, 1, 3)**2) +& &((epsilon(N_energy, 2, 1, 3)/(E(N_energy)*e_charge))**2))**0.5_dp) + epsilon(N_energy, 1, 1, 1)))**(0.5_dp) end do - do N_energy = 1, jdos_nbins + do N_energy = 2, jdos_nbins refract(N_energy, 2) = (0.5_dp*((((epsilon(N_energy, 1, 1, 1)**2) +& &((epsilon(N_energy, 2, 1, 3)/(E(N_energy)*e_charge))**2))**0.5_dp) - epsilon(N_energy, 1, 1, 1)))**(0.5_dp) end do @@ -825,7 +868,7 @@ subroutine calc_reflect end subroutine calc_reflect !*************************************************************** - subroutine write_epsilon + subroutine write_epsilon(photo_box, photo_at_e, photo_volume) !*************************************************************** ! This subroutine writes out the dielectric function @@ -839,10 +882,18 @@ subroutine write_epsilon integer :: N, N2, N3 real(kind=dp) ::dE integer :: epsilon_unit + integer, intent(in), optional :: photo_box + real(kind=dp), intent(in), dimension(:, :), optional :: photo_at_e + real(kind=dp), intent(in), optional :: photo_volume + character(len=3) :: box_char type(graph_labels) :: label - - label%name = "epsilon" + if (present(photo_box)) then + write (box_char, '(I0.3)') photo_box + label%name = "epsilon_photo_box_"//trim(adjustl(box_char)) + else + label%name = "epsilon" + end if label%title = "Dielectric Function" ! Dimensionless label%x_label = "Energy (eV)" label%y_label = "" @@ -853,40 +904,54 @@ subroutine write_epsilon ! Open the output file epsilon_unit = io_file_unit() - open (unit=epsilon_unit, action='write', file=trim(seedname)//'_epsilon.dat') - + if (present(photo_box)) then + write (box_char, '(I0.3)') photo_box + open (unit=epsilon_unit, action='write', file=trim(seedname)//'_epsilon_photo_box_'//trim(adjustl(box_char))//'.dat') + else + open (unit=epsilon_unit, action='write', file=trim(seedname)//'_epsilon.dat') + end if ! Write into the output file - write (epsilon_unit, *) '#*********************************************' - write (epsilon_unit, *) '# Dielectric function ' - write (epsilon_unit, *) '#*********************************************' - write (epsilon_unit, *) '#' - write (epsilon_unit, *) '# Number of k-points: ', nkpoints + write (epsilon_unit, '(a46)') '#*********************************************' + write (epsilon_unit, '(a32)') '# Dielectric function' + write (epsilon_unit, '(a46)') '#*********************************************' + write (epsilon_unit, '(a1)') '#' + write (epsilon_unit, '(a22, i6)') '# Number of k-points: ', nkpoints if (nspins == 1) then - write (epsilon_unit, *) '# Number of electrons:', num_electrons(1) + write (epsilon_unit, '(a23, f12.5)') '# Number of electrons:', num_electrons(1) + else + write (epsilon_unit, '(a23, f12.5, 1x, f12.5)') '# Number of electrons:', num_electrons(1), num_electrons(2) + end if + write (epsilon_unit, '(a15,i7)') '# Number of bands:', nbands + if (present(photo_volume)) then + write (epsilon_unit, '(a57,f12.5)') '# Volume calculated for optics and photoemission (Ang^3):', photo_volume else - write (epsilon_unit, *) '# Number of electrons:', num_electrons(1), num_electrons(2) + write (epsilon_unit, '(a35, f23.10)') '# Volume of the unit cell (Ang^3):', cell_volume end if - write (epsilon_unit, *) '# Number of bands:', nbands - write (epsilon_unit, *) '# Volume of the unit cell (Ang^3):', cell_volume - write (epsilon_unit, *) '#' - write (epsilon_unit, '(1x,a,f10.6,1x,a,f10.6,1x,a)') & + write (epsilon_unit, '(a1)') '#' + write (epsilon_unit, '(a35,f10.6,1x,a5,f10.6,1x,a8)') & & '# Dielectric function calculated to', jdos_max_energy, 'eV in', dE, 'eV steps' - write (epsilon_unit, *) '#' - write (epsilon_unit, *) '# optics_geom: ', optics_geom + write (epsilon_unit, '(a1)') '#' + write (epsilon_unit, '(a16,a20)') '# optics_geom: ', optics_geom if (index(optics_geom, 'polar') > 0) then - write (epsilon_unit, '(1x,a,f10.3,f10.3,f10.3)') '# q-vector', & + write (epsilon_unit, '(a10,f10.3,f10.3,f10.3)') '# q-vector', & & optics_qdir(1), optics_qdir(2), optics_qdir(3) - write (epsilon_unit, *) '# q_weight:', q_weight + write (epsilon_unit, '(a12,f23.10)') '# q_weight:', q_weight end if if (scissor_op > 0) then - write (epsilon_unit, '(1x,a,f10.3,f10.3,f10.3)') '# Scissor operator:', scissor_op + write (epsilon_unit, '(a19,3(1x,f12.5))') '# Scissor operator:', scissor_op end if - write (epsilon_unit, *) '#' + write (epsilon_unit, '(a1)') '#' if (optics_intraband) then - write (epsilon_unit, *) '# Calculation includes intraband term' - if (fixed) write (epsilon_unit, *) '# DOS at Ef:', dos_at_e(1, :) - if (adaptive) write (epsilon_unit, *) '# DOS at Ef:', dos_at_e(2, :) - if (linear) write (epsilon_unit, *) '# DOS at Ef:', dos_at_e(3, :) + write (epsilon_unit, '(a37)') '# Calculation includes intraband term' + if (present(photo_at_e)) then + if (fixed) write (epsilon_unit, *) '# DOS at Ef:', photo_at_e(1, :) + if (adaptive) write (epsilon_unit, *) '# DOS at Ef:', photo_at_e(2, :) + if (linear) write (epsilon_unit, *) '# DOS at Ef:', photo_at_e(3, :) + else + if (fixed) write (epsilon_unit, *) '# DOS at Ef:', dos_at_e(1, :) + if (adaptive) write (epsilon_unit, *) '# DOS at Ef:', dos_at_e(2, :) + if (linear) write (epsilon_unit, *) '# DOS at Ef:', dos_at_e(3, :) + end if do N = 1, N_geom write (epsilon_unit, *) '# Plasmon energy:', (intra(N)**0.5) end do @@ -907,7 +972,7 @@ subroutine write_epsilon do N2 = 2, 3 write (epsilon_unit, *) '' write (epsilon_unit, *) '' - do N = 1, jdos_nbins + do N = 2, jdos_nbins write (epsilon_unit, *) E(N), epsilon(N, 1, 1, N2), epsilon(N, 2, 1, N2)/(E(N)*e_charge) end do end do @@ -1011,9 +1076,9 @@ subroutine write_loss_fn write (loss_fn_unit, *) '#' write (loss_fn_unit, *) '# Number of k-points: ', nkpoints if (nspins == 1) then - write (loss_fn_unit, *) '# Number of electrons:', num_electrons(1) + write (loss_fn_unit, '(a23, f12.5)') '# Number of electrons:', num_electrons(1) else - write (loss_fn_unit, *) '# Number of electrons:', num_electrons(1), num_electrons(2) + write (loss_fn_unit, '(a23, f12.5, 1x, f12.5)') '# Number of electrons:', num_electrons(1), num_electrons(2) end if write (loss_fn_unit, *) '# No of bands:', nbands write (loss_fn_unit, *) '# Volume of the unit cell (Ang^3):', cell_volume @@ -1119,9 +1184,9 @@ subroutine write_conduct write (conduct_unit, *) '#' write (conduct_unit, *) '# Number of k-points: ', nkpoints if (nspins == 1) then - write (conduct_unit, *) '# Number of electrons:', num_electrons(1) + write (conduct_unit, '(a23, f12.5)') '# Number of electrons:', num_electrons(1) else - write (conduct_unit, *) '# Number of electrons:', num_electrons(1), num_electrons(2) + write (conduct_unit, '(a23, f12.5, 1x, f12.5)') '# Number of electrons:', num_electrons(1), num_electrons(2) end if write (conduct_unit, *) '# No of bands:', nbands write (conduct_unit, *) '# Volume of the unit cell (Ang^3):', cell_volume @@ -1156,7 +1221,7 @@ subroutine write_conduct end subroutine write_conduct !*************************************************************** - subroutine write_refract + subroutine write_refract(photo_box, photo_volume) !*************************************************************** ! This subroutine writes out the refractive index @@ -1168,10 +1233,17 @@ subroutine write_refract integer :: N integer :: refract_unit + integer, intent(in), optional :: photo_box + real(kind=dp), intent(in), optional :: photo_volume + character(len=3) :: box_char type(graph_labels) :: label - - label%name = "refractive_index" + if (present(photo_box)) then + write (box_char, '(I0.3)') photo_box + label%name = "refractive_index_photo_box_"//trim(adjustl(box_char)) + else + label%name = "refractive_index" + end if label%title = "Refractive Index" ! Dimensionless label%x_label = "Energy (eV)" label%y_label = "" @@ -1180,33 +1252,42 @@ subroutine write_refract ! Open the output file refract_unit = io_file_unit() - open (unit=refract_unit, action='write', file=trim(seedname)//'_refractive_index.dat') + if (present(photo_box)) then + write (box_char, '(I0.3)') photo_box + open (unit=refract_unit, action='write', file=trim(seedname)//'_refractive_index_photo_box_'//trim(adjustl(box_char))//'.dat') + else + open (unit=refract_unit, action='write', file=trim(seedname)//'_refractive_index.dat') + end if ! Write into the output file - write (refract_unit, *) '#*********************************************' - write (refract_unit, *) '# Refractive index ' - write (refract_unit, *) '#*********************************************' - write (refract_unit, *) '#' - write (refract_unit, *) '# N=n+ik' - write (refract_unit, *) '#' - write (refract_unit, *) '# Number of k-points: ', nkpoints + write (refract_unit, '(a46)') '#*********************************************' + write (refract_unit, '(a30)') '# Refractive index' + write (refract_unit, '(a46)') '#*********************************************' + write (refract_unit, '(a1)') '#' + write (refract_unit, '(a8)') '# N=n+ik' + write (refract_unit, '(a1)') '#' + write (refract_unit, '(a22, i6)') '# Number of k-points: ', nkpoints if (nspins == 1) then - write (refract_unit, *) '# Number of electrons:', num_electrons(1) + write (refract_unit, '(a23, f12.5)') '# Number of electrons:', num_electrons(1) else - write (refract_unit, *) '# Number of electrons:', num_electrons(1), num_electrons(2) + write (refract_unit, '(a23, f12.5, 1x, f12.5)') '# Number of electrons:', num_electrons(1), num_electrons(2) end if - write (refract_unit, *) '# No of bands:', nbands - write (refract_unit, *) '# Volume of the unit cell (Ang^3):', cell_volume - write (refract_unit, *) '#' - write (refract_unit, *) '# optics_geom: ', optics_geom + write (refract_unit, '(a15,i7)') '# No of bands:', nbands + if (present(photo_volume)) then + write (refract_unit, '(a57,f12.5)') '# Volume calculated for optics and photoemission (Ang^3):', photo_volume + else + write (refract_unit, '(a35, f23.10)') '# Volume of the unit cell (Ang^3):', cell_volume + end if + write (refract_unit, '(a1)') '#' + write (refract_unit, '(a16,a20)') '# optics_geom: ', optics_geom if (index(optics_geom, 'polar') > 0) then - write (refract_unit, '(1x,a,f10.3,f10.3,f10.3)') '# q-vector', optics_qdir(1), optics_qdir(2), optics_qdir(3) - write (refract_unit, *) '# q_weight:', q_weight + write (refract_unit, '(a12,3(1x,f12.5))') '# q-vector', optics_qdir(1), optics_qdir(2), optics_qdir(3) + write (refract_unit, '(a12,f23.10)') '# q_weight:', q_weight end if if (scissor_op > 0) then - write (refract_unit, '(1x,a,f10.3,f10.3,f10.3)') '# Scissor operator:', scissor_op + write (refract_unit, '(1x,a19,3(1x,f12.5))') '# Scissor operator:', scissor_op end if - write (refract_unit, *) '#' + write (refract_unit, '(a1)') '#' do N = 1, jdos_nbins write (refract_unit, *) E(N), refract(N, 1), refract(N, 2) end do @@ -1225,7 +1306,7 @@ subroutine write_refract end subroutine write_refract !*************************************************************** - subroutine write_absorp + subroutine write_absorp(photo_box, photo_volume) !*************************************************************** ! This subroutine writes out the absorption coefficient @@ -1237,10 +1318,17 @@ subroutine write_absorp integer :: N integer :: absorp_unit + integer, intent(in), optional :: photo_box + real(kind=dp), intent(in), optional :: photo_volume + character(len=3) :: box_char type(graph_labels) :: label - - label%name = "absorption" + if (present(photo_box)) then + write (box_char, '(I0.3)') photo_box + label%name = "absorption_photo_box_"//trim(adjustl(box_char)) + else + label%name = "absorption" + end if label%title = "Absorption Coefficient (m-1)" ! per metre label%x_label = "Energy (eV)" label%y_label = "" @@ -1248,35 +1336,50 @@ subroutine write_absorp ! Open the output file absorp_unit = io_file_unit() - open (unit=absorp_unit, action='write', file=trim(seedname)//'_absorption.dat') + if (present(photo_box)) then + write (box_char, '(I0.3)') photo_box + open (unit=absorp_unit, action='write', file=trim(seedname)//'_absorption_photo_box_'//trim(adjustl(box_char))//'.dat') + else + open (unit=absorp_unit, action='write', file=trim(seedname)//'_absorption.dat') + end if ! Write into the output file - write (absorp_unit, *) '#*********************************************' - write (absorp_unit, *) '# Absorption coefficent ' - write (absorp_unit, *) '#*********************************************' - write (absorp_unit, *) '#' - write (absorp_unit, *) '#' - write (absorp_unit, *) '# Number of k-points: ', nkpoints + write (absorp_unit, '(a46)') '#*********************************************' + write (absorp_unit, '(a35)') '# Absorption coefficent' + write (absorp_unit, '(a46)') '#*********************************************' + write (absorp_unit, '(a1)') '#' + write (absorp_unit, '(a1)') '#' + write (absorp_unit, '(a22, i6)') '# Number of k-points: ', nkpoints if (nspins == 1) then - write (absorp_unit, *) '# Number of electrons:', num_electrons(1) + write (absorp_unit, '(a23, f12.5)') '# Number of electrons: ', num_electrons(1) + else + write (absorp_unit, '(a23, f12.5, 1x, f12.5)') '# Number of electrons: ', num_electrons(1), num_electrons(2) + end if + write (absorp_unit, '(a15,i7)') '# No of bands: ', nbands + if (present(photo_volume)) then + write (absorp_unit, '(a57,f12.5)') '# Volume calculated for optics and photoemission (Ang^3):', photo_volume else - write (absorp_unit, *) '# Number of electrons:', num_electrons(1), num_electrons(2) + write (absorp_unit, '(a35, f23.10)') '# Volume of the unit cell (Ang^3): ', cell_volume end if - write (absorp_unit, *) '# No of bands:', nbands - write (absorp_unit, *) '# Volume of the unit cell (Ang^3):', cell_volume - write (absorp_unit, *) '#' - write (absorp_unit, *) '# optics_geom: ', optics_geom + write (absorp_unit, '(a1)') '#' + write (absorp_unit, '(a16,a20)') '# optics_geom: ', optics_geom if (index(optics_geom, 'polar') > 0) then - write (absorp_unit, '(1x,a,f10.3,f10.3,f10.3)') '# q-vector', optics_qdir(1), optics_qdir(2), optics_qdir(3) - write (absorp_unit, *) '# q_weight:', q_weight + write (absorp_unit, '(a12,3(1x,f12.5))') '# q-vector :', optics_qdir(1), optics_qdir(2), optics_qdir(3) + write (absorp_unit, '(a12,f23.10)') '# q_weight :', q_weight end if if (scissor_op > 0) then - write (absorp_unit, '(1x,a,f10.3,f10.3,f10.3)') '# Scissor operator:', scissor_op + write (absorp_unit, '(a19,3(1x,f12.5))') '# Scissor operator:', scissor_op + end if + write (absorp_unit, '(a1)') '#' + if (.not. present(photo_box)) then + do N = 1, jdos_nbins + write (absorp_unit, *) E(N), absorp(N) + end do + else + do N = 1, jdos_nbins + write (absorp_unit, '(2(1x,es37.30))') E(N), absorp(N) + end do end if - write (absorp_unit, *) '#' - do N = 1, jdos_nbins - write (absorp_unit, *) E(N), absorp(N) - end do ! Close output file close (unit=absorp_unit) @@ -1292,7 +1395,7 @@ subroutine write_absorp end subroutine write_absorp !*************************************************************** - subroutine write_reflect + subroutine write_reflect(photo_box, photo_volume) !*************************************************************** ! This subroutine writes out the reflection coefficient @@ -1304,9 +1407,17 @@ subroutine write_reflect integer :: N integer :: reflect_unit + integer, intent(in), optional :: photo_box + real(kind=dp), intent(in), optional :: photo_volume + character(len=3) :: box_char type(graph_labels) :: label - label%name = "reflection" + if (present(photo_box)) then + write (box_char, '(I0.3)') photo_box + label%name = "reflection_photo_box_"//trim(adjustl(box_char)) + else + label%name = "reflection" + end if label%title = "Reflection Coefficient" ! Dimensionless label%x_label = "Energy (eV)" label%y_label = "" @@ -1314,36 +1425,51 @@ subroutine write_reflect ! Open the output file reflect_unit = io_file_unit() - open (unit=reflect_unit, action='write', file=trim(seedname)//'_reflection.dat') + if (present(photo_box)) then + write (box_char, '(I0.3)') photo_box + open (unit=reflect_unit, action='write', file=trim(seedname)//'_reflection_photo_box_'//trim(adjustl(box_char))//'.dat') + else + open (unit=reflect_unit, action='write', file=trim(seedname)//'_reflection.dat') + end if ! Write into the output file - write (reflect_unit, *) '#*********************************************' - write (reflect_unit, *) '# Reflection coefficient ' - write (reflect_unit, *) '#*********************************************' - write (reflect_unit, *) '#' - write (reflect_unit, *) '# N=n+ik' - write (reflect_unit, *) '#' - write (reflect_unit, *) '# Number of k-points: ', nkpoints + write (reflect_unit, '(a46)') '#*********************************************' + write (reflect_unit, '(a34)') '# Reflection coefficient' + write (reflect_unit, '(a46)') '#*********************************************' + write (reflect_unit, '(a1)') '#' + write (reflect_unit, '(a8)') '# N=n+ik' + write (reflect_unit, '(a1)') '#' + write (reflect_unit, '(a22, i6)') '# Number of k-points: ', nkpoints if (nspins == 1) then - write (reflect_unit, *) '# Number of electrons:', num_electrons(1) + write (reflect_unit, '(a23, f12.5)') '# Number of electrons: ', num_electrons(1) else - write (reflect_unit, *) '# Number of electrons:', num_electrons(1), num_electrons(2) + write (reflect_unit, '(a23, f12.5, 1x, f12.5)') '# Number of electrons:', num_electrons(1), num_electrons(2) end if - write (reflect_unit, *) '# No of bands:', nbands - write (reflect_unit, *) '# Volume of the unit cell (Ang^3):', cell_volume - write (reflect_unit, *) '#' - write (reflect_unit, *) '# optics_geom: ', optics_geom + write (reflect_unit, '(a15,i7)') '# No of bands: ', nbands + if (present(photo_volume)) then + write (reflect_unit, '(a57,f12.5)') '# Volume calculated for optics and photoemission (Ang^3):', photo_volume + else + write (reflect_unit, '(a35, f23.10)') '# Volume of the unit cell (Ang^3): ', cell_volume + end if + write (reflect_unit, '(a1)') '#' + write (reflect_unit, '(a16,a20)') '# optics_geom: ', optics_geom if (index(optics_geom, 'polar') > 0) then - write (reflect_unit, '(1x,a,f10.3,f10.3,f10.3)') '# q-vector', optics_qdir(1), optics_qdir(2), optics_qdir(3) - write (reflect_unit, *) '# q_weight:', q_weight + write (reflect_unit, '(a12,3(1x,f12.5))') '# q-vector :', optics_qdir(1), optics_qdir(2), optics_qdir(3) + write (reflect_unit, '(a12,f23.10)') '# q_weight :', q_weight end if if (scissor_op > 0) then - write (reflect_unit, '(1x,a,f10.3,f10.3,f10.3)') '# Scissor operator:', scissor_op + write (reflect_unit, '(a19,3(1x,f12.5))') '# Scissor operator:', scissor_op + end if + write (reflect_unit, '(a1)') '#' + if (.not. present(photo_box)) then + do N = 1, jdos_nbins + write (reflect_unit, *) E(N), reflect(N) + end do + else + do N = 1, jdos_nbins + write (reflect_unit, '(2(1x,es37.30))') E(N), reflect(N) + end do end if - write (reflect_unit, *) '#' - do N = 1, jdos_nbins - write (reflect_unit, *) E(N), reflect(N) - end do ! Close output file close (unit=reflect_unit) diff --git a/optados/src/parameters.f90 b/optados/src/parameters.f90 index 40552086..9b46e7b4 100644 --- a/optados/src/parameters.f90 +++ b/optados/src/parameters.f90 @@ -5,7 +5,7 @@ ! Young-Su Lee, Nicola Marzari, Ivo Souza, David Vanderbilt ! ! ! ! This file is distributed under the terms of the GNU ! -! General Public License. See the file `COPYING' in ! +! General Public License. See the file 'COPYING' in ! ! the root directory of the present distribution, or ! ! http://www.gnu.org/copyleft/gpl.txt . ! ! ! @@ -59,6 +59,7 @@ module od_parameters logical, public, save :: compare_jdos logical, public, save :: optics logical, public, save :: core + logical, public, save :: photo !Broadening parameters logical, public, save :: fixed @@ -118,6 +119,36 @@ module od_parameters logical, public, save :: LAI_lorentzian real(kind=dp), public, save :: core_chemical_shift ! used in conjunction with miz_chemical_shift script in tools + ! Photoemission parameters - F.Mildner, V.Chang Lee, B.Camino, N.Harrison - until Sep-2025 + character(len=20), public, save :: photo_model + character(len=90), public, save :: photo_output + character(len=20), public, save :: photo_momentum + real(kind=dp), public, save :: photo_photon_energy + logical, public, save :: photo_energy_sweep + real(kind=dp), public, save :: photo_photon_min + real(kind=dp), public, save :: photo_photon_max + real(kind=dp), public, save :: photo_slab_min + real(kind=dp), public, save :: photo_slab_max + real(kind=dp), public, save :: photo_slab_middle + integer, public, save :: photo_len_layers_value + real(kind=dp), dimension(:), allocatable, public, save :: photo_layers_tops + real(kind=dp), public, save :: photo_work_function + real(kind=dp), public, save :: photo_bulk_cutoff + real(kind=dp), public, save :: photo_temperature + real(kind=dp), public, save :: photo_elec_field + integer, public, save :: photo_len_imfp_value + real(kind=dp), dimension(:), allocatable, public, save :: photo_imfp_value + character(len=20), public, save :: photo_imfp_model + real(kind=dp), public, save :: photo_phi_min + real(kind=dp), public, save :: photo_phi_max + real(kind=dp), public, save :: photo_theta_min + real(kind=dp), public, save :: photo_theta_max + real(kind=dp), public, save :: photo_bindenergy_broadening + real(kind=dp), public, save :: photo_pmat_bin_width + real(kind=dp), public, save :: photo_const_bindenergy_value + logical, public, save :: photo_remove_box_states + logical, public, save :: photo_use_tmprob + real(kind=dp), public, save :: lenconfac private @@ -168,7 +199,7 @@ subroutine param_read() call io_error('Error: value of energy_unit not recognised in param_read') dos = .false.; pdos = .false.; pdis = .false.; jdos = .false.; optics = .false. - core = .false.; compare_dos = .false.; compare_jdos = .false. + core = .false.; compare_dos = .false.; compare_jdos = .false.; photo = .false.; photo_energy_sweep = .false. call param_get_vector_length('task', found, i_temp) if (found .and. i_temp > 0) then allocate (task_string(i_temp), stat=ierr) @@ -191,10 +222,14 @@ subroutine param_read() dos = .true.; compare_dos = .true. elseif (index(task_string(loop), 'dos') > 0) then dos = .true. + elseif (index(task_string(loop), 'photoemission') > 0) then + photo = .true. + elseif (index(task_string(loop), 'photo_energy_sweep') > 0) then + photo = .true.; photo_energy_sweep = .true. elseif (index(task_string(loop), 'none') > 0) then dos = .false.; pdos = .false.; jdos = .false.; optics = .false.; core = .false. elseif (index(task_string(loop), 'all') > 0) then - dos = .true.; pdos = .true.; jdos = .true.; optics = .true.; core = .true. + dos = .true.; pdos = .true.; jdos = .true.; optics = .true.; core = .true.; photo = .false. else call io_error('Error: value of task unrecognised in param_read') end if @@ -202,13 +237,17 @@ subroutine param_read() deallocate (task_string, stat=ierr) if (ierr /= 0) call io_error('Error: param_read - deallocation failed for task_string') end if - if ((compare_dos .or. compare_jdos) .and. (pdos .or. core .or. optics)) & - call io_error('Error: compare_dos/compare_jdos are not comptable with pdos, core or optics tasks') + if ((compare_dos .or. compare_jdos) .and. (pdos .or. core .or. optics .or. photo)) & + call io_error('Error: compare_dos/compare_jdos are not comptable with pdos, core, optics or photoemission tasks') - if (pdis .and. (optics .or. core .or. jdos .or. pdos .or. dos .or. compare_dos .or. compare_jdos)) & + if (pdis .and. (optics .or. core .or. jdos .or. pdos .or. dos .or. compare_dos .or. compare_jdos .or. photo)) & call io_error('Error: projected bandstructure not compatible with any other tasks') - i_temp = 0 + if (.not. (dos .or. pdos .or. pdis .or. jdos .or. optics .or. core .or. compare_dos .or. compare_jdos .or. & + photo .or. photo_energy_sweep)) then + call io_error('Error: no task was found in odi file. A task must be set!') + end if + fixed = .false.; adaptive = .false.; linear = .false.; quad = .false. call param_get_keyword('broadening', found, c_value=c_string) if (found) then @@ -252,7 +291,7 @@ subroutine param_read() linear_smearing = 0.0_dp call param_get_keyword('linear_smearing', found, r_value=linear_smearing) - efermi_user = -990.0_dp + efermi_user = -999.0_dp if (.not. pdis) then efermi_choice = "optados" else @@ -411,10 +450,154 @@ subroutine param_read() call param_get_keyword('lai_lorentzian_offset', found, r_value=LAI_lorentzian_offset) if (LAI_lorentzian_offset .lt. 0.0_dp) call io_error('Error: LAI_lorentzian_offset must be positive') + ! Photoemission parameters - V.Chang Nov-2020, F.Mildner Nov-2022/Mar-2026 + if (photo .and. index(optics_geom, 'tensor') > 0) then + call io_error('Error: optics_geom tensor requested, but this does not currently work with photoemission') + end if + photo_model = '3step' + call param_get_keyword('photo_model', found, c_value=photo_model) + if ((index(photo_model, '3step') .eq. 0) .and. (index(photo_model, '1step') .eq. 0) .and. & + (index(photo_model, 'dosds') .eq. 0)) & + call io_error('Error: value of photoemission model not recognised in param_read') + if (index(photo_model, '3step') > 0 .and. index(photo_model, '1step') > 0 .or. & + index(photo_model, '3step') > 0 .and. index(photo_model, 'dosds') > 0 .or. & + index(photo_model, '1step') > 0 .and. index(photo_model, 'dosds') > 0) then + call io_error('Error: photoemission model can only be set to one value per run') + end if + + photo_momentum = 'crystal' + call param_get_keyword('photo_momentum', found, c_value=photo_momentum) + if (index(photo_momentum, 'kp') == 0 .and. index(photo_momentum, 'crystal') == 0 .and. index(photo_momentum, 'operator') == 0 & + .and. index(photo_momentum, 'gkgrid') == 0) & + call io_error('Error: value of photoemission momentum not recognised in param_read') + + call param_get_keyword('photo_photon_energy', found, r_value=photo_photon_energy) + if (photo .and. .not. photo_energy_sweep .and. .not. found) & + call io_error('Error: please set photon energy for photoemission calculation') + + photo_photon_min = -1.0_dp + call param_get_keyword('photo_photon_min', found, r_value=photo_photon_min) + photo_photon_max = -2.0_dp + call param_get_keyword('photo_photon_max', found, r_value=photo_photon_max) + if (((photo_photon_min .lt. 1.0e-12_dp) .or. (photo_photon_min .lt. 1.0e-12_dp)) .and. photo_energy_sweep) & + call io_error('Error: both max and min photon values < 0. Something has gone wrong.') + if (photo_photon_min .gt. photo_photon_max .and. photo_energy_sweep) & + call io_error('Error: max photon value < min photon value or they have not been set') + + call param_get_keyword('photo_work_function', found, r_value=photo_work_function) + if (photo .and. .not. found) & + call io_error('Error: work function not found, please set workfunction for photoemission calculation') + + photo_slab_min = -2.0_dp + call param_get_keyword('photo_slab_min', found, r_value=photo_slab_min) + photo_slab_max = -1.0_dp + call param_get_keyword('photo_slab_max', found, r_value=photo_slab_max) + + ! Does max > min + ! this is false if only slab_max is set and slab_middle will be set + ! this is also false if slab_min and slab_max are set correctly + if (photo_slab_max .lt. photo_slab_min) then + call io_error('Error: the supplied slab_max value is less than the slab_min value, max > min must be true') + end if + + photo_slab_middle = -0.5_dp + call param_get_keyword('photo_slab_middle', found, r_value=photo_slab_middle) + if (found .and. photo_slab_middle .lt. 0.0_dp) then + call io_error('Error: photo_slab_middle must be a positive value!') + end if + + ! If slab_min and slab_middle have been set - not desired - then slab_max < slab_middle + ! If none of the three are set - not desired - slab_max < slab_middle + if ((photo_slab_max .lt. photo_slab_middle) .and. photo) & + call io_error('Error: photo_slab_max < photo_slab_middle - either no slab parameters have been set or they are swapped') + + ! This is only true if photo_slab_min has been left out by mistake + ! Otherwise slab_middle > 0 and slab_max > slab_middle + if ((photo_slab_middle .lt. -1.0e-12_dp) .and. (photo_slab_min .lt. -1.0e-12_dp) .and. photo) & + call io_error('Error: both slab middle < 0 and slab min < 0, so something is wrong with the slab boundaries') + + i_temp = 0 + call param_get_vector_length('photo_layers_tops', found, i_temp) + if (photo_slab_middle .lt. 0.0_dp .and. found) then + call io_error('Error: the tops of layers must be defined with photo_layers_tops when defining photo_slab_middle!') + end if + + photo_len_layers_value = i_temp + + allocate (photo_layers_tops(i_temp), stat=ierr) + if (ierr /= 0) call io_error('Error: param_read - allocation failed for photo_layers_tops') + call param_get_keyword_vector('photo_layers_tops', found, i_temp, r_value=photo_layers_tops) + if (photo_slab_middle .gt. 0.0_dp) photo_slab_max = photo_layers_tops(1) + + ! Electric field in V/m + photo_elec_field = 0.00_dp + call param_get_keyword('photo_elec_field', found, r_value=photo_elec_field) + + photo_remove_box_states = .False. + call param_get_keyword('photo_remove_box_states', found, l_value=photo_remove_box_states) + + photo_imfp_model = 'const' + call param_get_keyword('photo_imfp_model', found, c_value=photo_imfp_model) + + if ((index(photo_imfp_model, 'const') == 0) .and. (index(photo_imfp_model, 'layers') == 0) .and. & + (index(photo_imfp_model, 'cu_curve') == 0)) & + call io_error('Error: value of photoemission imfp model not recognised in param_read') + + i_temp = 0 + call param_get_vector_length('photo_imfp_value', found, i_temp) + + if (index(photo_imfp_model, 'const') > 0) then + if ((i_temp .gt. 1)) call io_error('Error: IMFP choice set to const, but supplied more than 1 value in input') + if ((i_temp .eq. 0) .and. photo) call io_error('Error: IMFP choice set to const, but no value was found in input') + photo_len_imfp_value = i_temp + allocate (photo_imfp_value(i_temp), stat=ierr) + if (ierr /= 0) call io_error('Error: param_read - allocation failed for photo_imfp_value') + call param_get_keyword_vector('photo_imfp_value', found, i_temp, r_value=photo_imfp_value) + + else if (index(photo_imfp_model, 'layers') > 0) then + photo_len_imfp_value = i_temp + allocate (photo_imfp_value(i_temp), stat=ierr) + if (ierr /= 0) call io_error('Error: param_read - allocation failed for photo_imfp_value') + call param_get_keyword_vector('photo_imfp_value', found, i_temp, r_value=photo_imfp_value) + + else if (index(photo_imfp_model, 'cu_curve') > 0) then + allocate (photo_imfp_value(1), stat=ierr) + if (ierr /= 0) call io_error('Error: param_read - allocation failed for photo_imfp_value') + call param_get_keyword_vector('photo_imfp_value', found, i_temp, r_value=photo_imfp_value) + photo_imfp_value = 0.0_dp + end if + + photo_bulk_cutoff = 10.0_dp + call param_get_keyword('photo_bulk_cutoff', found, r_value=photo_bulk_cutoff) + + photo_temperature = 298.15_dp + call param_get_keyword('photo_temperature', found, r_value=photo_temperature) + + photo_output = 'off' + call param_get_keyword('photo_output', found, c_value=photo_output) + + photo_theta_min = 0.0_dp + call param_get_keyword('photo_theta_min', found, r_value=photo_theta_min) + photo_theta_max = 90.0_dp + call param_get_keyword('photo_theta_max', found, r_value=photo_theta_max) + photo_phi_min = 0.0_dp + call param_get_keyword('photo_phi_min', found, r_value=photo_phi_min) + photo_phi_max = 90.0_dp + call param_get_keyword('photo_phi_max', found, r_value=photo_phi_max) + + photo_bindenergy_broadening = 0.01285_dp + call param_get_keyword('photo_bindenergy_broadening', found, r_value=photo_bindenergy_broadening) + photo_pmat_bin_width = 0.005_dp + call param_get_keyword('photo_pmat_bin_width', found, r_value=photo_pmat_bin_width) + photo_const_bindenergy_value = 0.0_dp + call param_get_keyword('photo_const_bindenergy_value', found, r_value=photo_const_bindenergy_value) + photo_use_tmprob = .True. + call param_get_keyword('photo_use_tmprob', found, l_value=photo_use_tmprob) + num_atoms = 0 num_species = 0 num_crystal_symmetry_operations = 0 - if (pdos .or. pdis .or. core .or. optics) then + if (pdos .or. pdis .or. core .or. optics .or. photo .or. jdos) then ! try to read in the atoms from the cell file. ! We don't need them otherwise, so let's not bother ! if(index(devel_flag,'old_filename')>0) then @@ -436,13 +619,13 @@ subroutine param_read() end if end do write (stderr, *) - call io_error('Unrecognised keyword(s) in input file') + call io_error('Error: Unrecognised keyword(s) in input file') end if call param_uppercase() deallocate (in_data, stat=ierr) - if (ierr /= 0) call io_error('Error deallocating in_data in param_read') + if (ierr /= 0) call io_error('Error: error deallocating in_data in param_read') ! =============================== ! ! Some checks and initialisations ! @@ -571,7 +754,7 @@ subroutine param_write_atomic_coord temp_symb = atoms_label(nsp) else temp_symb = atoms_symbol(nsp) - endif + end if write (stdout, '(1x,a1,1x,a7,1x,i3,7x,3F8.4,3x,a1,1x,3F8.4,4x,a1)') '|', trim(temp_symb), nat, & atoms_pos_frac(:, nat, nsp), '|', atoms_pos_cart(:, nat, nsp)*lenconfac, '|' end do @@ -682,6 +865,12 @@ subroutine param_write else write (stdout, '(1x,a78)') '| Output Core-level Spectra : False |' end if + !Photoemission + if (photo) then + write (stdout, '(1x,a78)') '| Photoemission Calculation : True |' + else + write (stdout, '(1x,a78)') '| Photoemission Calculation : False |' + end if write (stdout, '(1x,a46,2x,i3,26x,a1)') '| iprint level :', iprint, '|' if (legacy_file_format) then write (stdout, '(1x,a78)') '| Use CASTEP < 6.0 file format : True |' @@ -699,25 +888,26 @@ subroutine param_write end if end if - write (stdout, '(1x,a78)') '+--------------------------SPECTRAL PARAMETERS ------------------------------+' + write (stdout, '(1x,a78)') '+-------------------------- SPECTRAL PARAMETERS -----------------------------+' if (fixed) then write (stdout, '(1x,a78)') '| Fixed Width Smearing : True |' - write (stdout, '(1x,a46,1x,1F10.5,20x,a1)') '| Smearing Width :', fixed_smearing, '|' + write (stdout, '(1x,a46,1x,F10.5,20x,a1)') '| Smearing Width :', fixed_smearing, '|' end if if (adaptive) then write (stdout, '(1x,a78)') '| Adaptive Width Smearing : True |' - write (stdout, '(1x,a46,1x,1F10.5,20x,a1)') '| Adaptive Smearing ratio :', adaptive_smearing, '|' + write (stdout, '(1x,a46,1x,F10.5,20x,a1)') '| Adaptive Smearing ratio :', adaptive_smearing, '|' end if - if (linear) & + if (linear) then write (stdout, '(1x,a78)') '| Linear Extrapolation : True |' - write (stdout, '(1x,a46,1x,1F10.5,20x,a1)') '| Smearing Width :', linear_smearing, '|' + write (stdout, '(1x,a46,1x,F10.5,20x,a1)') '| Smearing Width :', linear_smearing, '|' + end if if (quad) & write (stdout, '(1x,a78)') '| Quadratic Extrapolation : True |' if (finite_bin_correction) & write (stdout, '(1x,a78)') '| Finite Bin Correction : True |' if (hybrid_linear) then - write (stdout, '(1x,a78)') '| Hybrid Linear Correction : True |' - write (stdout, '(1x,a46,2x,F10.8,19x,a1)') '| Hybrid Linear Gradient Tolerance :', hybrid_linear_grad_tol, '|' + write (stdout, '(1x,a78)') '| Hybrid Linear Correction : True |' + write (stdout, '(1x,a46,1x,F10.5,20x,a1)') '| Hybrid Linear Gradient Tolerance :', hybrid_linear_grad_tol, '|' end if if (numerical_intdos) & write (stdout, '(1x,a78)') '| Numerical Integration of P/DOS : True |' @@ -752,7 +942,12 @@ subroutine param_write write (stdout, '(1x,a78)') '| Compute the band gap : False |' end if - if (optics) then + if (photo) then + write (stdout, '(1x,a19,26x,a2,f7.4,3x,21a)') '| JDOS bin spacing', ': ', jdos_spacing, 'eV |' + write (stdout, '(1x,a22,23x,a2,f7.4,3x,21a)') '| JDOS max energy bin', ': ', jdos_max_energy, 'eV |' + end if + + if (optics .or. photo) then write (stdout, '(1x,a78)') '+-------------------------------- OPTICS ------------------------------------+' if (index(optics_geom, 'polycrys') > 0) then write (stdout, '(1x,a78)') '| Geometry for Optics Calculation : Polycrystalline |' @@ -816,10 +1011,105 @@ subroutine param_write write (stdout, '(1x,a78)') '| Include lifetime and Instrument Broadening: False |' end if end if - + ! Added for Photoemission output - F. Mildner, after 12/2022 + if (photo) then + write (stdout, '(1x,a78)') '+----------------------- PHOTOEMISSION PARAMETERS ---------------------------+' + if (index(photo_model, '1step') > 0) then + write (stdout, '(1x,a78)') '| Photoemission Model : 1-Step Model |' + write (stdout, '(1x,a78)') '| Photoemission Final State : Free Electron State |' + elseif (index(photo_model, '3step') > 0) then + write (stdout, '(1x,a78)') '| Photoemission Model : 3-Step Model |' + write (stdout, '(1x,a78)') '| Photoemission Final State : Bloch State |' + if (photo_use_tmprob) then + write (stdout, '(1x,a78)') '| *** Including transmission probability across surface *** |' + else + write (stdout, '(1x,a78)') '| *** NOT Including transmission probability across surface *** |' + end if + elseif (index(photo_model, 'dosds') > 0) then + write (stdout, '(1x,a78)') '| Photoemission Model : DOS dependent DS PE Model |' + end if + if (photo_energy_sweep) then + write (stdout, '(1x,a46,1x,1f10.4,a4,1f7.4,a10)') '| Photon Energy Sweep :', photo_photon_min,& + & ' -> ', photo_photon_max, ' eV |' + else + write (stdout, '(1x,a46,1x,1f10.4,20x,a1)') '| Photon Energy (eV) :', photo_photon_energy, '|' + end if + write (stdout, '(1x,a46,1x,1f10.4,20x,a1)') '| Work Function (eV) :', photo_work_function, '|' + if (photo_slab_middle .gt. 0.0_dp) then + write (stdout, '(1x,a46,1x,1f10.4,20x,a1)') '| Slab Middle Z-Coord. (Ang) :', photo_slab_middle, '|' + write (stdout, '(1x,a46,1x,1f10.4,20x,a1)') '| Inferred Slab Max Z-Coord. (Ang) :', photo_slab_max, '|' + write (stdout, '(1x,a78)') '| User supplied layer boundaries, check printout and layer #s carefully! |' + else + write (stdout, '(1x,a46,1x,1f10.4,20x,a1)') '| Slab Max Z-Coord. (Ang) :', photo_slab_max, '|' + write (stdout, '(1x,a46,1x,1f10.4,20x,a1)') '| Slab Min Z-Coord. (Ang) :', photo_slab_min, '|' + write (stdout, '(1x,a78)') '| Slab middle and layers will be inferred from boundaries, check printout! |' + end if + if (index(photo_imfp_model, 'const') > 0) then + write (stdout, '(1x,a46,1x,1f10.4,20x,a1)') '| IMFP Constant (Ang) :', photo_imfp_value(1), '|' + else if (index(photo_imfp_model, 'layers') > 0) then + write (stdout, '(1x,a78)') '| Layer by Layer IMFP Constants (Ang) : Layer values provided by user |' + write (stdout, '(1x,a78)') '| will be printed later |' + else if (index(photo_imfp_model, 'cu_curve') > 0) then + write (stdout, '(1x,a78)') '| Energy Dependent IMFP Curve for Cu : Values will be printed later |' + end if + write (stdout, '(1x,a46,3x,f5.1,23x,a1)') '| Bulk cutoff dist. (int. multiple of IMFP) :', photo_bulk_cutoff, '|' + if (((photo_elec_field .lt. 1.0e3_dp) .and. (photo_elec_field .gt. 1.0e-3_dp)) .or. (photo_elec_field .eq. 0.0_dp)) then + write (stdout, '(1x,a46,1x,1f10.4,20x,a1)') '| Electric Field Strength (V/m) :', photo_elec_field, '|' + else + write (stdout, '(1x,a46,1x,E14.4,16x,a1)') '| Electric Field Strength (V/m) :', photo_elec_field, '|' + end if + write (stdout, '(1x,a46,1x,1f8.2,22x,a1)') '| Smearing Temperature (K) :', photo_temperature, '|' + write (stdout, '(1x,a46,5x,a9,17x,a1)') '| Transverse Momentum Scheme :', photo_momentum, '|' + if (photo_remove_box_states) then + write (stdout, '(1x,a78)') '| Identify and remove box states : True |' + end if + if (index(photo_output, 'off') == 0 .or. index(photo_output, 'qe_tensor') == 0) then + write (stdout, '(1x,a46,1x,1f8.2,22x,a1)') '| Theta - min - (deg) :', photo_theta_min, '|' + write (stdout, '(1x,a46,1x,1f8.2,22x,a1)') '| Theta - max - (deg) :', photo_theta_max, '|' + write (stdout, '(1x,a46,1x,1f8.2,22x,a1)') '| Phi - min - (deg) :', photo_phi_min, '|' + write (stdout, '(1x,a46,1x,1f8.2,22x,a1)') '| Phi - max - (deg) :', photo_phi_max, '|' + end if + if (index(photo_output, 'ekin_ptrans_map') > 0 .or. index(photo_output, 'p_tensor') > 0) then + write (stdout, '(1x,a46,4x,1f8.5,19x,a1)') '| P Matrix Bin Width (1/A) :', photo_pmat_bin_width, '|' + end if + if (index(photo_output, 'const_bindenergy_p_map') > 0) then + write (stdout, '(1x,a46,2x,1f8.3,21x,a1)') '| (E_bind - E_F) -> const E_bind p-map (eV) :', & + photo_const_bindenergy_value, '|' + end if + if (index(photo_output, 'off') == 0) then + write (stdout, '(1x,a46,4x,1f7.4,20x,a1)') '| Binding Energy Broad. Width (eV) :', & + & photo_bindenergy_broadening, '|' + write (stdout, '(1x,a78)') '| ------ List of extra values to be calculated and written to file ------- |' + if (index(photo_output, 'bindenergy_curve') > 0) then + write (stdout, '(1x,a78)') '| E_binding curve (EDC) : True |' + else + write (stdout, '(1x,a78)') '| E_binding curve (EDC) : False |' + end if + if (index(photo_output, 'ekin_ptrans_map') > 0) then + write (stdout, '(1x,a78)') '| E_kinetic vs p_transverse map : True |' + else + write (stdout, '(1x,a78)') '| E_kinetic vs p_transverse map : False |' + end if + if (index(photo_output, 'p_tensor') > 0) then + write (stdout, '(1x,a78)') '| Full momentum (px,py,pz) tensor : True |' + else + write (stdout, '(1x,a78)') '| Full momentum (px,py,pz) tensor : False |' + end if + if (index(photo_output, 'const_bindenergy_p_map') > 0) then + write (stdout, '(1x,a78)') '| Constant E_binding, px vs py map : True |' + else + write (stdout, '(1x,a78)') '| Constant E_binding, px vs py map : False |' + end if + if (index(photo_output, 'qe_tensor') > 0) then + write (stdout, '(1x,a78)') '| Full QE tensor : True |' + else + write (stdout, '(1x,a78)') '| Full QE tensor : False |' + end if + end if + end if write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' - write (stdout, *) ' ' - + if (num_exclude_bands > 0) write (stdout, '(1x,a16,1x,999(1x,I3))') 'excluded_bands :', exclude_bands(:) + if (scan(devel_flag, "AEIOUaeiou") > 0) write (stdout, '(1x,a12,1x,a100)') 'devel_flag :', devel_flag end subroutine param_write !==================================================================! @@ -859,7 +1149,6 @@ subroutine param_in_file in_unit = io_file_unit() open (in_unit, file=trim(seedname)//'.odi', form='formatted', status='old', err=101) - num_lines = 0; tot_num_lines = 0 do read (in_unit, '(a)', iostat=ierr, err=200, end=210) dummy @@ -1496,6 +1785,8 @@ subroutine param_dist call comms_bcast(pdos, 1) call comms_bcast(jdos, 1) call comms_bcast(optics, 1) + call comms_bcast(photo, 1) + call comms_bcast(photo_energy_sweep, 1) call comms_bcast(core, 1) call comms_bcast(compare_dos, 1) call comms_bcast(compare_jdos, 1) @@ -1542,6 +1833,49 @@ subroutine param_dist call comms_bcast(projectors_string, len(projectors_string)) call comms_bcast(set_efermi_zero, 1) ! + ! Photoemission + call comms_bcast(photo_model, len(photo_model)) + call comms_bcast(photo_momentum, len(photo_momentum)) + call comms_bcast(photo_photon_energy, 1) + if (photo_energy_sweep) then + call comms_bcast(photo_photon_min, 1) + call comms_bcast(photo_photon_max, 1) + end if + call comms_bcast(photo_work_function, 1) + call comms_bcast(photo_slab_max, 1) + call comms_bcast(photo_slab_min, 1) + call comms_bcast(photo_slab_middle, 1) + call comms_bcast(photo_len_layers_value, 1) + if (photo_len_layers_value .gt. 0) then + if (.not. on_root) then + allocate (photo_layers_tops(photo_len_layers_value), stat=ierr) + if (ierr /= 0) call io_error('Error: param_dist - allocation failed for photo_layers_tops') + end if + call comms_bcast(photo_layers_tops(1), photo_len_layers_value) + end if + call comms_bcast(photo_elec_field, 1) + call comms_bcast(photo_remove_box_states, 1) + call comms_bcast(photo_len_imfp_value, 1) + if (photo_len_imfp_value .gt. 0) then + if (.not. on_root) then + allocate (photo_imfp_value(photo_len_imfp_value), stat=ierr) + if (ierr /= 0) call io_error('Error: param_dist - allocation failed for photo_imfp_value') + end if + call comms_bcast(photo_imfp_value(1), photo_len_imfp_value) + end if + call comms_bcast(photo_imfp_model, len(photo_imfp_model)) + call comms_bcast(photo_bulk_cutoff, 1) + call comms_bcast(photo_temperature, 1) + call comms_bcast(photo_output, len(photo_output)) + call comms_bcast(photo_theta_min, 1) + call comms_bcast(photo_theta_max, 1) + call comms_bcast(photo_phi_min, 1) + call comms_bcast(photo_phi_max, 1) + call comms_bcast(photo_bindenergy_broadening, 1) + call comms_bcast(photo_pmat_bin_width, 1) + call comms_bcast(photo_const_bindenergy_value, 1) + call comms_bcast(photo_use_tmprob, 1) + call comms_bcast(num_exclude_bands, 1) if (num_exclude_bands > 1) then if (.not. on_root) then diff --git a/optados/src/pdos.F90 b/optados/src/pdos.F90 index 5f104e76..3c1f57e5 100644 --- a/optados/src/pdos.F90 +++ b/optados/src/pdos.F90 @@ -174,13 +174,13 @@ subroutine write_proj_to_file(start_proj, stop_proj, name) if (iprint > 2) write (stdout, '(1x,a30,a30,17x,a1)') "| Writing PDOS projectors to: ", trim(name), "|" if (ierr .ne. 0) call io_error(" ERROR: Cannot open output file in pdos: pdos_write") - write (pdos_file, *) "##############################################################################" - write (pdos_file, *) "#" - write (pdos_file, *) "# O p t a D O S o u t p u t f i l e " + write (pdos_file, '(a78)') "##############################################################################" + write (pdos_file, '(1a)') "#" + write (pdos_file, '(a57)') "# O p t a D O S o u t p u t f i l e " write (pdos_file, '(1x,a1)') "#" call io_date(cdate, ctime) - write (pdos_file, *) '# Generated on ', cdate, ' at ', ctime - write (pdos_file, '(1x,a78)') "##############################################################################" + write (pdos_file, '(a16, 11a, 4a, 9a)') '# Generated on ', cdate, ' at ', ctime + write (pdos_file, '(a78)') "##############################################################################" write (pdos_file, '(1a,a)') '#', '+----------------------------------------------------------------------------+' write (pdos_file, '(1a,a)') '#', '| Partial Density of States -- Projectors |' write (pdos_file, '(1a,a)') '#', '+----------------------------------------------------------------------------+' diff --git a/optados/src/photo.f90 b/optados/src/photo.f90 new file mode 100644 index 00000000..6ec97d39 --- /dev/null +++ b/optados/src/photo.f90 @@ -0,0 +1,6348 @@ +!-*- mode: F90; mode: font-lock; column-number-mode: true -*-! +! +! This file is part of OptaDOS +! +! OptaDOS - For obtaining electronic structure properties based on +! integrations over the Brillouin zone +! Copyright (C) 2011 Andrew J. Morris, R. J. Nicholls, C. J. Pickard +! and J. R. Yates +! +! This program is free software: you can redistribute it and/or modify +! it under the terms of the GNU General Public License as published by +! the Free Software Foundation, either version 3 of the License, or +! (at your option) any later version. +! +! This program is distributed in the hope that it will be useful, +! but WITHOUT ANY WARRANTY; without even the implied warranty of +! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +! GNU General Public License for more details. +! +! You should have received a copy of the GNU General Public License +! along with this program. If not, see .lt.http://www.gnu.org/licenses/.gt.. +! +!=============================================================================== +module od_photo + !! This is the module for calculating the photoemission. + use od_constants, only: dp + + implicit none + private + public :: photo_calculate + + real(kind=dp), allocatable, public, dimension(:, :, :, :) :: pdos_weights_atoms + real(kind=dp), allocatable, public, dimension(:, :, :, :) :: pdos_weights_boxes + real(kind=dp), allocatable, public, dimension(:, :, :, :, :) :: matrix_weights + real(kind=dp), allocatable, public, dimension(:, :, :, :) :: photo_matrix_weights + real(kind=dp), allocatable, public, dimension(:, :, :, :, :) :: projected_matrix_weights + real(kind=dp), allocatable, public, dimension(:, :, :) :: foptical_matrix_weights + real(kind=dp), allocatable, public, dimension(:, :, :) :: weighted_jdos + real(kind=dp), allocatable, public, dimension(:, :) :: absorp_layer + real(kind=dp), allocatable, public, dimension(:, :, :) :: pdos_weights_k_band + real(kind=dp), allocatable, public, save :: E(:) + real(kind=dp), allocatable, dimension(:, :, :) :: imfp_val + real(kind=dp), allocatable, dimension(:, :, :, :, :) :: electron_esc + real(kind=dp), dimension(:, :), allocatable :: I_layer + real(kind=dp), allocatable, dimension(:, :) :: reflect_photo + real(kind=dp), allocatable, dimension(:, :) :: absorp_photo + real(kind=dp), allocatable, dimension(:, :) :: refract + real(kind=dp), allocatable, dimension(:) :: reflect + real(kind=dp), allocatable, dimension(:) :: absorp + real(kind=dp), allocatable, dimension(:) :: box_heights + real(kind=dp), allocatable, dimension(:) :: box_volumes + integer, dimension(:), allocatable :: box_atom + integer, dimension(:), allocatable :: atoms_per_box + integer :: num_boxes + real(kind=dp) :: slab_middle_ref + real(kind=dp) :: cell_area + real(kind=dp), dimension(:), allocatable :: atom_imfp + real(kind=dp), dimension(:, :, :), allocatable :: band_imfp + real(kind=dp), dimension(:), allocatable :: boxes_top_z_coord + real(kind=dp), dimension(:, :), allocatable :: new_atom_coordinates + real(kind=dp), allocatable, dimension(:, :, :, :) :: phi_arpes + real(kind=dp), allocatable, dimension(:, :, :, :) :: theta_arpes + real(kind=dp), allocatable, dimension(:, :, :, :) :: theta_internal + real(kind=dp), allocatable, dimension(:, :, :, :) :: E_kinetic + real(kind=dp), allocatable, dimension(:, :, :, :) :: E_transverse + real(kind=dp), allocatable, dimension(:) :: bind_energy + real(kind=dp), allocatable, dimension(:, :) :: weighted_be_atom + real(kind=dp) :: total_be_contribs + real(kind=dp) :: total_be_kmat_contribs + real(kind=dp), allocatable, dimension(:, :) :: ekin_k_matrix + real(kind=dp), allocatable, dimension(:, :) :: kxky_matrix + real(kind=dp), allocatable, dimension(:, :, :) :: p_tensor + integer, dimension(3) :: max_bin_p + integer :: max_energy = -1 + real(kind=dp), allocatable, dimension(:, :, :, :) :: qe_osm + real(kind=dp), allocatable, dimension(:, :, :, :) :: te_osm + real(kind=dp), allocatable, dimension(:, :, :, :, :) :: qe_tsm + real(kind=dp), allocatable, dimension(:, :, :, :) :: te_tsm + real(kind=dp), allocatable, dimension(:, :, :, :) :: gkgrid_weight + integer :: photo_gkmax + real(kind=dp) :: mean_te + real(kind=dp) :: total_qe + real(kind=dp), allocatable, dimension(:) :: layer_qe + integer, dimension(:), allocatable :: atom_order + real(kind=dp) :: work_function_eff + real(kind=dp) :: evacuum + real(kind=dp) :: evacuum_eff + real(kind=dp) :: total_field_emission + real(kind=dp), allocatable, dimension(:, :, :) :: field_emission + integer :: N_geom + integer :: max_atoms + integer :: max_bin_e, max_bin_k + real(kind=dp) :: max_e_kinetic, max_k_transverse, plot_extra_upper = 1.0_dp + real(kind=dp) :: q_weight + ! Added by Felix Mildner, 12/2022 and later + integer, allocatable, dimension(:) :: index_energy + integer :: number_energies, current_energy_index, current_photo_energy_index + real(kind=dp) :: temp_photon_energy, time_a, time_b + integer, allocatable, dimension(:, :):: min_index_unocc + ! The Free Electron Matrix (FEM) elements are calculated for a specific E_fermi offset, workfct and photon + ! energies in Castep. Thus we must read it from the file and ensure they are compatible with the parameters + ! used for the OptaDOS run. + ! order in file fem_energy_info: energy_count, energy_min, energy_step, energy_fermi, energy_workfct + integer :: energy_count + real(kind=dp) :: energy_min, energy_step, energy_fermi, energy_workfct +contains + + subroutine photo_calculate + !! Main subroutine calling all the other subroutine steps. + use od_electronic, only: elec_dealloc_optical, elec_pdos_read, elec_read_optical_mat, & + efermi, efermi_set, elec_read_foptical_mat, elec_dealloc_pdos + use od_jdos_utils, only: jdos_utils_calculate, setup_energy_scale + use od_comms, only: on_root, comms_bcast + use od_parameters, only: photo_work_function, photo_model, photo_elec_field, photo_output, photo_energy_sweep, & + photo_photon_min, jdos_spacing, photo_photon_energy, photo_momentum, iprint + use od_dos_utils, only: dos_utils_set_efermi, dos_utils_calculate_at_e, dos_utils_deallocate + use od_io, only: stdout, io_error, io_time + use od_pdos, only: pdos_calculate + + implicit none + + integer :: idx, token + + if (on_root) then + write (stdout, '(1x,a78)') '+============================================================================+' + write (stdout, '(1x,a78)') '+ Photoemission Calculation +' + write (stdout, '(1x,a78)') '+============================================================================+' + write (stdout, '(1x,a78)') '| |' + end if + + if (.not. efermi_set) then + call dos_utils_set_efermi + call dos_utils_deallocate + end if + + ! Identify layers + call analyse_geometry + call calc_band_info + call calc_photon_energies + + if (index(photo_model, 'dosds') .eq. 0) then + call elec_read_optical_mat + call elec_pdos_read + call make_pdos_weights_atoms + call elec_dealloc_pdos + + ! Calculate the optical properties of the slab + call calc_photo_optics + call calc_absorp_layer + end if + + ! Electric field and field emission + if (photo_elec_field .gt. 1.0E-30_dp) then + call effective_wf + else + evacuum_eff = efermi + photo_work_function + work_function_eff = photo_work_function + end if + + do idx = 1, number_energies + time_a = io_time() + if (photo_energy_sweep) then + temp_photon_energy = photo_photon_min + (idx - 1)*jdos_spacing + else + temp_photon_energy = photo_photon_energy + end if + if (on_root) write (stdout, '(1x,a47,f8.4,a23)') '+------------------ Starting Photoemission with', temp_photon_energy, & + ' eV ------------------+' + current_photo_energy_index = idx + current_energy_index = index_energy(idx) + + if (photo_elec_field .gt. 1.0E-30_dp) call calc_field_emission + + ! Three-step-model + if (index(photo_model, '3step') .gt. 0) then + ! Calculate the photoemission angles theta/phi and transverse energy + call calc_angle + ! Calculate the electron escape length + call calc_electron_esc + call bulk_emission + ! Calculate QE + call calc_three_step_model + + ! One-step-model + elseif (index(photo_model, '1step') .gt. 0) then + ! Calculate the photoemission angles theta/phi and transverse energy + call calc_angle + ! Calculate the electron escape length + call calc_electron_esc + call bulk_emission + ! Read the one-step matrix elements + if (.not. allocated(foptical_matrix_weights)) call elec_read_foptical_mat + ! Calculate the one-step optical matrix + call make_foptical_weights + ! Calculate QE + call calc_one_step_model + + ! Simplified DS like model + elseif (index(photo_model, 'dosds') .gt. 0) then + call calc_ds_like_model + end if + + !Weight the contribution of each electron + !to the transverse energy spread according to their QE + call weighted_mean_te + if (on_root) then + call write_qe_results + token = 1 + end if + ! quick comms synchronisation + call comms_bcast(token, 1) + + ! Only call the binding energy gaussian broadening and file printing if necessary + if (index(photo_output, 'off') == 0) then + !Broaden ouputs using a gaussian function + if (index(photo_output, 'bindenergy_curve') .gt. 0) call binding_energy_curve + if (index(photo_output, 'ekin_ptrans_map') .gt. 0) then + if (index(photo_momentum, 'gkgrid') .gt. 0) then + call kinetic_energy_momentum_map_gkgrid + else + call kinetic_energy_momentum_map + end if + end if + if (index(photo_output, 'const_bindenergy_p_map') .gt. 0) then + if (index(photo_momentum, 'gkgrid') .gt. 0) then + call const_binding_energy_map_gkgrid + else + call const_binding_energy_map + end if + end if + if (index(photo_output, 'p_tensor') .gt. 0) then + if (index(photo_momentum, 'gkgrid') .gt. 0) then + call full_momentum_tensor_gkgrid + else + call full_momentum_tensor + end if + end if + if (index(photo_output, 'qe_tensor') .gt. 0) call write_qe_tensor + end if + time_b = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a40,19x,f11.3,a8)') '+ Time to calculate Photoemission (step)', time_b - time_a, ' (sec) +' + end if + end do + ! Deallocate the rest that was needed for the photoemission calcs + call photo_deallocate + + if (on_root) write (stdout, '(1x,a78)') '| End of Photoemission Calculation |' + end subroutine photo_calculate + + subroutine analyse_geometry + !* This subroutine identifies and defines a set of boxes, + ! that represent layers, with a height = interlayer distance + ! at the middle of the slab. All atoms are then sorted into + ! these boxes for later use. + use od_constants, only: dp, periodic_table_name, deg_to_rad + use od_cell, only: num_atoms, atoms_pos_cart_photo, atoms_label_tmp, cell_volume, real_lattice + use od_io, only: stdout, io_error + use od_comms, only: on_root + use od_parameters, only: photo_imfp_value, photo_slab_max, photo_slab_min, photo_slab_middle, photo_layers_tops, iprint + implicit none + integer :: ierr, atom, counter, i, ic, atom_index, first, temp, atom_1, atom_2 + real(kind=dp) :: diff_temp, current_top, diff_top = 10000.0_dp, diff_bottom = 10000.0_dp + integer, dimension(2) :: indices_top_bottom + real(kind=dp), dimension(2) :: mean_heights = 0.0_dp + + allocate (atom_order(num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error: analyse_geometry - allocation of atom_order failed') + + do i = 1, num_atoms + atom_order(i) = i + end do + + allocate (box_atom(num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error: analyse_geometry - allocation of box_atom failed') + box_atom = 1000 + + ! Check that we have gamma = 90 deg as that is currently assumed for a lot of calculations!! + if (real_lattice(3, 1) .gt. 1.0E-5_dp .and. real_lattice(3, 2) .gt. 1.0E-5_dp) then + call io_error('Error: analyse_geometry - The c axis is not parallel to the cart. z axis - not currently implemented!') + end if + + do atom_1 = 1, num_atoms - 1 + first = atom_order(atom_1) + do atom_2 = atom_1 + 1, num_atoms + atom_index = atom_1 + if (atoms_pos_cart_photo(3, atom_order(atom_2)) .gt. atoms_pos_cart_photo(3, first)) then + first = atom_order(atom_2) + atom_index = atom_2 + end if + if (atom_index /= atom_1) then + temp = atom_order(atom_1) + atom_order(atom_1) = atom_order(atom_index) + atom_order(atom_index) = temp + end if + end do + end do + + ! Capitalise the first letter of the atomic label for later + do atom = 1, num_atoms + ic = ichar(atoms_label_tmp(atom_order(atom)) (1:1)) + if ((ic .ge. ichar('a')) .and. (ic .le. ichar('z'))) & + atoms_label_tmp(atom_order(atom)) (1:1) = char(ic + ichar('Z') - ichar('z')) + end do + + ! -------------------------------------------------------------------------------------------- + ! * The following code was added in Nov 2023 to test out a new layer assignment scheme * + ! * A set of boxes with the height of the central slab layer distance is created and the * + ! * atoms are sorted into those boxes by their z-coordinate. * + ! -------------------------------------------------------------------------------------------- + ! determine the cell area for later use + cell_area = cell_volume/real_lattice(3, 3) + + ! User has given the slab center and top coordinates for each of + ! the layers. We infer that the upper surface of the slab is the + ! surface layer's top coordinate (in parameter.f90). + if (photo_slab_middle .gt. 0.0_dp) then + if (photo_layers_tops(1) .lt. atoms_pos_cart_photo(3, 1)) then + call io_error('Error: the inferred top surface is below one or more atoms, something went wrong!') + end if + num_boxes = size(photo_layers_tops, 1) + + if (.not. allocated(box_heights)) then + allocate (box_heights(num_boxes), stat=ierr) + if (ierr /= 0) call io_error('Error: analyse_geometry - allocation of box_heights failed') + end if + ! Inferred top of slab from first layer_top + ! Calculate box heights as distances between tops + do i = 1, num_boxes - 1 + box_heights(i) = photo_layers_tops(i) - photo_layers_tops(i + 1) + end do + ! Extra definition for the last layer above the slab middle + box_heights(num_boxes) = photo_layers_tops(num_boxes) - photo_slab_middle + + if (.not. allocated(box_volumes)) then + allocate (box_volumes(num_boxes), stat=ierr) + if (ierr /= 0) call io_error('Error: analyse_geometry - allocation of box_volumes failed') + end if + box_volumes = box_heights*cell_area + + if (.not. allocated(boxes_top_z_coord)) then + allocate (boxes_top_z_coord(num_boxes)) + end if + ! We assumed the top of the surface layer to be photo_slab_max + boxes_top_z_coord = photo_layers_tops + + if (.not. allocated(atoms_per_box)) then + allocate (atoms_per_box(num_boxes)) + end if + atoms_per_box = 0 + else + ! User has given the upper and lower surface and we now infer + ! the layers going from the midpoint of the two. We assume + ! that each layer has the same thickness. + + ! determine the approximate middle of slab as reference + slab_middle_ref = (photo_slab_max + photo_slab_min)/2 + ! find the nearest two atoms to the middle and determine their layers + indices_top_bottom = 1 + do atom = 1, num_atoms + diff_temp = atoms_pos_cart_photo(3, atom_order(atom)) - slab_middle_ref + ! Do we have an odd number of layers? Then we only need to include + ! the innermost layer and move on. + if (abs(diff_temp) .lt. 0.5) then + indices_top_bottom(1) = atom_order(atom) + indices_top_bottom(2) = atom_order(atom + 1) + slab_middle_ref = atoms_pos_cart_photo(3, atom_order(atom)) - 1 + exit + end if + if (diff_temp .gt. 0.0_dp) then + if (diff_temp .lt. diff_top) then + indices_top_bottom(1) = atom_order(atom) + diff_top = diff_temp + end if + end if + if (diff_temp .lt. 0.0_dp) then + if (abs(diff_temp) .lt. diff_bottom) then + indices_top_bottom(2) = atom_order(atom) + diff_bottom = abs(diff_temp) + end if + end if + end do + ! find potential atoms in the vicinity of the top and bottom atom within 0.5 A + ! and determing the mean z-coordinate of them (to get mean z-coord of a layer of atoms) + ! This way we can slightly change the height of the box if the layers are slightly + ! crumpled and the order of atoms does not influence our value. + do i = 1, 2 + counter = 0 + diff_top = atoms_pos_cart_photo(3, indices_top_bottom(i)) + 0.5 + diff_bottom = atoms_pos_cart_photo(3, indices_top_bottom(i)) - 0.5 + do atom = 1, num_atoms + if (atoms_pos_cart_photo(3, atom_order(atom)) .gt. diff_bottom .and. & + atoms_pos_cart_photo(3, atom_order(atom)) .lt. diff_top) then + counter = counter + 1 + mean_heights(i) = mean_heights(i) + atoms_pos_cart_photo(3, atom_order(atom)) + end if + end do + mean_heights(i) = mean_heights(i)/counter + end do + ! determine the box height + box_volumes + new slab middle reference + slab_middle_ref = sum(mean_heights)/2 + num_boxes = ceiling((atoms_pos_cart_photo(3, atom_order(1)) - slab_middle_ref)/(mean_heights(1) - mean_heights(2))) + if (num_boxes .eq. 0) num_boxes = 1 + + if (.not. allocated(box_heights)) then + allocate (box_heights(num_boxes), stat=ierr) + if (ierr /= 0) call io_error('Error: analyse_geometry - allocation of box_heights failed') + end if + box_heights = mean_heights(1) - mean_heights(2) + + if (.not. allocated(box_volumes)) then + allocate (box_volumes(num_boxes), stat=ierr) + if (ierr /= 0) call io_error('Error: analyse_geometry - allocation of box_volumes failed') + end if + box_volumes = box_heights*cell_area + + ! determine the number of boxes we need until we have reached the top of the slab + ! set up box top points as middle_reference + n(1...)*box_heights + if (.not. allocated(boxes_top_z_coord)) then + allocate (boxes_top_z_coord(num_boxes)) + end if + if (.not. allocated(atoms_per_box)) then + allocate (atoms_per_box(num_boxes)) + end if + atoms_per_box = 0 + current_top = slab_middle_ref + do i = num_boxes, 1, -1 + boxes_top_z_coord(i) = current_top + box_heights(i) + ! write (*, *) boxes_top_z_coord(i), current_top + current_top = boxes_top_z_coord(i) + end do + end if + + ! put each of the atoms into a box + do i = 1, num_boxes + counter = 0 + diff_top = boxes_top_z_coord(i) + diff_bottom = boxes_top_z_coord(i) - box_heights(i) + do atom = 1, num_atoms + if (atoms_pos_cart_photo(3, atom_order(atom)) .gt. diff_bottom .and. & + atoms_pos_cart_photo(3, atom_order(atom)) .lt. diff_top) then + counter = counter + 1 + box_atom(atom) = i + end if + end do + atoms_per_box(i) = counter + end do + max_atoms = sum(atoms_per_box) + ! We want to artifically set the box of the bulk slab to num_boxes + 1 + ! since we later use this to access I_layer in the QE calculation + box_atom(max_atoms + 1) = num_boxes + 1 + + if (on_root) then + ! Only the upper and lower surface have been given (hence photo_slab_middle .lt. 0) + ! so with debug printing on, the user gets the inferred box height, number of + ! boxes/layers and the # of atoms in each layer/box + if (iprint .gt. 2 .and. photo_slab_middle .lt. 0.0_dp) then + write (stdout, 420) '+', 'box height (Ang) = ', box_heights(1), ',', '# of boxes = ', num_boxes, '+' +420 format(1x, a1, 5x, a19, F13.9, a1, 12x, a13, I4, 9x, a1) + write (stdout, 421) '+', '# of atoms in each box:', (atoms_per_box(i), i=1, num_boxes) +421 format(1x, a1, 5x, a23, 99(1x, I2)) + end if + write (stdout, '(1x,a78)') '+------------------------------- Atomic Order ------------------------------+' + write (stdout, '(1x,a78)') '| Atom | Atom Order | Box/Layer | Atom Z-Coordinate (Ang) |' + + do atom = 1, num_atoms + if ((box_atom(atom) .le. num_boxes)) then + write (stdout, '(1x,a3,a2,8x,i3,11x,i3,18x,F12.7,a18)') "| ", trim(atoms_label_tmp(atom_order(atom))), & + atom_order(atom), box_atom(atom), atoms_pos_cart_photo(3, atom_order(atom)), "|" + else + write (stdout, '(1x,a3,a2,8x,i3,14x,18x,F12.7,a18)') "| ", trim(atoms_label_tmp(atom_order(atom))), & + atom_order(atom), atoms_pos_cart_photo(3, atom_order(atom)), "|" + end if + end do + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + write (stdout, 226) '| Max number of atoms:', max_atoms, ' Total number of boxes:', num_boxes, ' |' + if (photo_slab_middle .gt. 0.0_dp) then + write (stdout, '(1x,a1,76x,a1)') '|', '|' + do i = 1, num_boxes + write (stdout, 228) '| Volume of box for layer ', i, ' (Ang^3) : ', box_volumes(i), '|' + end do + write (stdout, '(1x,a1,76x,a1)') '|', '|' + do i = 1, num_boxes + write (stdout, 228) '| Top z-coord. for layer #', i, ' (Ang) : ', boxes_top_z_coord(i), '|' + end do + write (stdout, 229) '| Z-coord. for slab middle (Ang) : ', photo_slab_middle, '|' + else + write (stdout, 227) '| Volume of box for layer selection (Ang^3) : ', box_volumes(1), ' |' + end if + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + end if +226 format(1x, a23, I12, 1x, a25, 1x, I12, a4) +227 format(1x, a57, f14.5, a7) +228 format(1x, a27, i6, a19, f14.5, 11x, a1) +229 format(1x, a52, f14.5, 11x, a1) + + ! Test if the supplied IMFP list has same length as # of layers + ! Otherwise, we run out of imfp values for layers + if ((size(photo_imfp_value, 1) .gt. 1) .and. & + (size(photo_imfp_value, 1) .ne. num_boxes)) then + call io_error('Error : the # supplied IMFP values does not match the # layers. Check input!') + end if + end subroutine analyse_geometry + + subroutine calc_band_info + !=============================================================================== + ! This subroutine determines useful indices of band energies for later use in + ! the QE and MTE calculation to reduce loop times. + ! This relies on an IMPORTANT assumption: the bands file is ordered by energy + ! and not by band number (e.g. after being processed by bands2orbitals) + ! Felix Mildner, 28th March 2023 + !=============================================================================== + use od_electronic, only: efermi, band_energy, nbands, nspins + use od_cell, only: num_kpoints_on_node + use od_comms, only: my_node_id, on_root + use od_parameters, only: iprint + use od_io, only: stdout, io_time, io_error + implicit none + integer :: N_k, N_spin, n_eigen, ierr + real(kind=dp) :: time0, time1 + + time0 = io_time() + + allocate (min_index_unocc(nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_band_info - allocation of min_index_unocc failed') + + do N_k = 1, num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin = 1, nspins + do n_eigen = 2, nbands ! Loop over bands + ! TODO: Test if this is the behaviour we want and or if we have to change the condition + if (band_energy(n_eigen - 1, N_spin, N_k) .gt. band_energy(n_eigen, N_spin, N_k)) then + call io_error('Error: the band energies in the .bands file used are NOT ORDERED CORRECTLY (i.e. by increasing energy) & + & which will give WRONG RESULTS with the current code!') + end if + end do + end do + end do + + do N_k = 1, num_kpoints_on_node(my_node_id) ! Loop over kpoints + do N_spin = 1, nspins + do n_eigen = 1, nbands ! Loop over bands + ! TODO: Test if this is the behaviour we want and or if we have to change the condition + if (band_energy(n_eigen, N_spin, N_k) .gt. efermi) then + min_index_unocc(N_spin, N_k) = n_eigen + exit + end if + end do + end do + end do + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a36,23x,f11.3,a8)') '+ Time to calculate Band Energy Info', time1 - time0, ' (sec) +' + end if + end subroutine calc_band_info + + subroutine calc_photon_energies + use od_constants, only: dp + use od_parameters, only: photo_energy_sweep, photo_photon_min, photo_photon_max, jdos_spacing, photo_photon_energy + use od_io, only: io_error + implicit none + real(kind=dp) :: num_energies, temp + integer :: ierr, i + + if (photo_energy_sweep) then + num_energies = (photo_photon_max - photo_photon_min)/jdos_spacing + if (photo_photon_max - photo_photon_min .lt. 1.0e-12_dp) then + number_energies = 1 + else if (mod(num_energies, 1.0_dp) .gt. 1.0E-10_dp) then + number_energies = number_energies + 1 + if (abs(mod(num_energies, 1.0_dp) - 1) .gt. 1.0E-10_dp) & + call io_error('Error: calc_photon_energies - given photon sweep min/max values do not give integer # of photon steps') + end if + number_energies = int(num_energies) + 1 + allocate (index_energy(number_energies), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photon_energies - allocation of index_energy failed') + do i = 1, number_energies + temp = (i - 1)*jdos_spacing + photo_photon_min + ! Account for E = 0.0 + index_energy(i) = int(temp/jdos_spacing) + 1 + end do + ! We only have one photon energy to do the calculation for. + else + number_energies = 1 + allocate (index_energy(number_energies), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photon_energies - allocation of index_energy failed') + ! Account for E = 0.0 + index_energy(number_energies) = int(photo_photon_energy/jdos_spacing) + 1 + end if + end subroutine calc_photon_energies + + subroutine make_pdos_weights_atoms + !!This subroutine is equivalent to pdos_merge of pdos.F90, but only for atoms + use od_electronic, only: pdos_orbital, pdos_weights, pdos_mwab, nspins + use od_cell, only: num_kpoints_on_node, num_atoms, cell_calc_kpoint_r_cart, kpoint_r_cart + use od_comms, only: my_node_id, on_root + use od_io, only: io_error, stdout, seedname, io_date + use od_parameters, only: devel_flag + implicit none + character(len=9) :: ctime ! Temp. time string + character(len=11):: cdate ! Temp. date string + integer :: N_k, N_spin, n_eigen, np, ierr, atom, box, i, i_max, pdos_unit = 32 + + allocate (pdos_weights_atoms(pdos_mwab%nbands, nspins, num_kpoints_on_node(my_node_id), num_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error: make_pdos_weights_atoms - allocation of pdos_weights_atoms failed') + + allocate (pdos_weights_k_band(pdos_mwab%nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: make_pdos_weights_atoms - allocation of pdos_weights_k_band failed') + + pdos_weights_atoms = 0.0_dp + pdos_weights_k_band = 0.0_dp + + allocate (pdos_weights_boxes(pdos_mwab%nbands, nspins, num_kpoints_on_node(my_node_id), num_boxes), stat=ierr) + if (ierr /= 0) call io_error('Error: make_pdos_weights_atoms - allocation of pdos_weights_atoms failed') + pdos_weights_boxes = 0.0_dp + + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, pdos_mwab%nbands + i = 1 + do np = 1, pdos_mwab%norbitals + if (np .gt. 1) then + if (pdos_orbital%rank_in_species(np) .ne. pdos_orbital%rank_in_species(np - 1)) then + i = i + 1 + end if + end if + pdos_weights_atoms(n_eigen, N_spin, N_k, i) = & + pdos_weights_atoms(n_eigen, N_spin, N_k, i) + & + pdos_weights(np, n_eigen, N_k, N_spin) + end do + end do + end do + end do + i_max = i + do atom = 1, num_atoms + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, pdos_mwab%nbands + if (pdos_weights_atoms(n_eigen, N_spin, N_k, atom_order(atom)) .lt. 0.0_dp) then + pdos_weights_atoms(n_eigen, N_spin, N_k, atom_order(atom)) = 0.0_dp + end if + pdos_weights_k_band(n_eigen, N_spin, N_k) = pdos_weights_k_band(n_eigen, N_spin, N_k) + & + pdos_weights_atoms(n_eigen, N_spin, N_k, atom_order(atom)) + end do + end do + end do + end do + ! We need the pdos contributions for each box to calculate the optical properties for + ! each box representing a layer. The values are summed up for all the atoms in that + ! specific box. + do atom = 1, max_atoms + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, pdos_mwab%nbands + if (pdos_weights_atoms(n_eigen, N_spin, N_k, atom_order(atom)) .lt. 0.0_dp) then + pdos_weights_atoms(n_eigen, N_spin, N_k, atom_order(atom)) = 0.0_dp + end if + pdos_weights_boxes(n_eigen, N_spin, N_k, box_atom(atom)) = & + pdos_weights_boxes(n_eigen, N_spin, N_k, box_atom(atom)) + & + pdos_weights_atoms(n_eigen, N_spin, N_k, atom_order(atom)) + end do + end do + end do + end do + + if (index(devel_flag, 'output_pdos_weights') .gt. 0 .and. on_root) then + call cell_calc_kpoint_r_cart + write (stdout, '(a78)') "+---------------- Printing K-Points in Cartesian Coordinates ----------------+" + i = 0 + do N_k = 1, num_kpoints_on_node(my_node_id) + write (stdout, '(1x,I4,4x,3(1x,E22.15))') i, kpoint_r_cart(:, N_k) + i = i + 1 + end do + call io_date(cdate, ctime) + ! write out atomic/box weights + open (unit=pdos_unit, action='write', file=trim(seedname)//'_pdos_boxes.dat') + write (pdos_unit, '(1x,a28)') '############################' + write (pdos_unit, *) '# OptaDOS Photoemission: Printing PDOS-Boxes-Weights on ', cdate, ' at ', ctime + write (pdos_unit, '(1x,a19,1x,a99)') '# PDOS weights for', seedname + write (pdos_unit, '(1x,a24,1x,I4)') '# Number of PDOS Bands :', size(pdos_weights_boxes, 1) + write (pdos_unit, '(1x,a24,1x,I2)') '# Number of Spins :', size(pdos_weights_boxes, 2) + write (pdos_unit, '(1x,a24,1x,I4)') '# Number of K-points :', size(pdos_weights_boxes, 3) + write (pdos_unit, '(1x,a24,1x,I4)') '# Number of Boxes :', size(pdos_weights_boxes, 4) + write (pdos_unit, '(1x,a45)') '# F U L L _ P D O S _ B O X _ W E I G H T S' + write (pdos_unit, '(1x,a28)') '############################' + do box = 1, num_boxes + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + write (pdos_unit, '(9999(1x,es24.16))') (pdos_weights_boxes(n_eigen, N_spin, N_k, box), n_eigen=1, pdos_mwab%nbands) + end do + end do + end do + close (unit=pdos_unit) + + open (unit=pdos_unit, action='write', file=trim(seedname)//'_pdos_atoms.dat') + write (pdos_unit, '(1x,a28)') '############################' + write (pdos_unit, *) '# OptaDOS Photoemission: Printing PDOS-Atoms-Weights on ', cdate, ' at ', ctime + write (pdos_unit, '(1x,a19,1x,a99)') '# PDOS weights for', seedname + write (pdos_unit, '(1x,a24,1x,I4)') '# Number of PDOS Bands :', size(pdos_weights_atoms, 1) + write (pdos_unit, '(1x,a24,1x,I2)') '# Number of Spins :', size(pdos_weights_atoms, 2) + write (pdos_unit, '(1x,a24,1x,I4)') '# Number of K-points :', size(pdos_weights_atoms, 3) + write (pdos_unit, '(1x,a24,1x,I4)') '# Number of Atoms :', size(pdos_weights_atoms, 4) + write (pdos_unit, '(1x,a45)') '# F U L L _ P D O S _ A T O M _ W E I G H T S' + write (pdos_unit, '(1x,a28)') '############################' + do atom = 1, num_atoms + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + write (pdos_unit, '(9999(1x,es24.16))') (pdos_weights_atoms(n_eigen, N_spin, N_k, atom), n_eigen=1, pdos_mwab%nbands) + end do + end do + end do + close (unit=pdos_unit) + + ! Write out the k-band weights + open (unit=pdos_unit, action='write', file=trim(seedname)//'_pdos_k_band.dat') + write (pdos_unit, '(1x,a28)') '############################' + write (pdos_unit, *) '# OptaDOS Photoemission: Printing PDOS-Weights-K-Band on ', cdate, ' at ', ctime + write (pdos_unit, '(1x,a19,1x,a99)') '# PDOS weights for', seedname + write (pdos_unit, '(1x,a24,1x,I4)') '# Number of PDOS Bands :', size(pdos_weights_k_band, 1) + write (pdos_unit, '(1x,a24,1x,I2)') '# Number of Spins :', size(pdos_weights_k_band, 2) + write (pdos_unit, '(1x,a24,1x,I4)') '# Number of K-points :', size(pdos_weights_k_band, 3) + write (pdos_unit, '(1x,a45)') '# F U L L _ P D O S _ K _ B A N D _ W E I G H T S' + write (pdos_unit, '(1x,a28)') '############################' + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + write (pdos_unit, '(9999(1x,es24.16))') (pdos_weights_k_band(n_eigen, N_spin, N_k), n_eigen=1, pdos_mwab%nbands) + end do + end do + close (unit=pdos_unit) + end if + + if (index(devel_flag, 'print_qe_constituents') .gt. 0 .and. on_root) then + write (stdout, '(1x,a78)') '+------------------------ Printing pDOS_weights_atoms -----------------------+' + write (stdout, 125) shape(pdos_weights_atoms) + write (stdout, 125) i_max, pdos_mwab%nbands, num_kpoints_on_node(my_node_id), nspins +125 format(4(1x, I4)) + write (stdout, '(9999(es15.8))') ((((pdos_weights_atoms(n_eigen, N_spin, N_k, i), N_spin=1, nspins) & + , n_eigen=1, pdos_mwab%nbands), N_k=1, num_kpoints_on_node(my_node_id)), i=1, i_max) + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + write (stdout, '(1x,a78)') '+----------------------- Printing pDOS_weights_k_band -----------------------+' + write (stdout, 124) shape(pdos_weights_k_band) + write (stdout, 124) pdos_mwab%nbands, num_kpoints_on_node(my_node_id), nspins +124 format(3(1x, I4)) + write (stdout, '(9999(es15.8))') (((pdos_weights_k_band(n_eigen, N_spin, N_k), & + N_k=1, num_kpoints_on_node(my_node_id)), N_spin=1, nspins), n_eigen=1, pdos_mwab%nbands) + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + end if + end subroutine make_pdos_weights_atoms + + subroutine calc_photo_optics + !! This subroutine calculates the projected optical characteristics for each layer. + use od_optics, only: make_weights, calc_epsilon_2, calc_epsilon_1, calc_refract, calc_absorp, calc_reflect, & + epsilon, refract, absorp, reflect, intra, write_absorp, write_epsilon, write_reflect, write_refract + use od_io, only: stdout, io_error, io_time, seedname, io_date, io_file_unit + use od_electronic, only: elec_read_optical_mat, nbands, nspins, efermi, elec_dealloc_optical, elec_read_band_gradient, & + nbands, nspins, band_energy + use od_cell, only: num_kpoints_on_node, num_kpoints_on_node, cell_calc_kpoint_r_cart, kpoint_r + use od_jdos_utils, only: jdos_utils_calculate, jdos_nbins, setup_energy_scale, jdos_deallocate, E + use od_comms, only: comms_bcast, on_root, my_node_id + use od_parameters, only: optics_intraband, jdos_spacing, devel_flag, iprint, jdos_max_energy, photo_model + use od_dos_utils, only: dos_utils_calculate_at_e + use od_constants, only: epsilon_0, e_charge + implicit none + real(kind=dp), allocatable, dimension(:, :, :, :) :: dos_matrix_weights + real(kind=dp), allocatable, dimension(:, :) :: weighted_dos_at_e + real(kind=dp), allocatable, dimension(:, :) :: dos_at_e + integer :: N_k, N2, N_spin, n_eigen, n_eigen_final, ierr, energy, box + integer :: jdos_bin, i, s, is, idos, wjdos_unit = 23, initial, ome_unit + real(kind=dp) :: time0, time1 + character(len=3) :: atom_s + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + character(len=4) :: initial_s + + time0 = io_time() + + allocate (absorp_photo(num_boxes, number_energies), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - allocation of absorp_photo failed') + + allocate (reflect_photo(num_boxes, number_energies), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - allocation of absorp_photo failed') + + ! Advanced and tricky user option to read the optical properties from a previous run + ! Must be used with caution, since currently no checking of parameters is performed! + if (index(devel_flag, 'optics_restart') .gt. 0) then + call setup_energy_scale(E) + if (on_root) then + if (.not. allocated(absorp)) then + allocate (absorp(jdos_nbins), stat=ierr) + if (ierr /= 0) call io_error("Error: calc_photo_optics cannot allocate absorp") + end if + if (.not. allocated(reflect)) then + allocate (reflect(jdos_nbins), stat=ierr) + if (ierr /= 0) call io_error("Error: calc_photo_optics cannot allocate reflect") + end if + call read_absorp_file + call read_reflect_file + end if + call comms_bcast(absorp_photo(1, 1), num_boxes*number_energies) + call comms_bcast(reflect_photo(1, 1), num_boxes*number_energies) + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a47,12x,f11.3,a8)') '+ Time to read Photoemission Optical Properties', time1 - time0, ' (sec) +' + end if + + call make_weights(matrix_weights) + call elec_dealloc_optical + + if (index(photo_model, '3step') .gt. 0 .or. index(photo_model, 'dosds') .gt. 0) then + ! Flip the kpt and spin indices in the matrix_weights array for contiguous memory access later + allocate (photo_matrix_weights(nbands, nbands, nspins, num_kpoints_on_node(my_node_id))) + if (ierr /= 0) call io_error('Error: calc_photo_optics - allocation of photo_matrix_weights failed') + + do N_spin = 1, nspins + do N_k = 1, num_kpoints_on_node(my_node_id) + photo_matrix_weights(:, :, N_spin, N_k) = matrix_weights(:, :, N_k, N_spin, 1) + end do + end do + end if + ! get rid of the old, now unnecessary array - either because we have the 1step model, + ! or we have transferred the relevant data to photo_matrix_weights + deallocate (matrix_weights, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - failed to deallocate photo_matrix_weights') + N_geom = 1 + return + end if + + call make_weights(matrix_weights) + N_geom = size(matrix_weights, 5) + call elec_dealloc_optical + + if (index(devel_flag, 'output_ome_itof') .gt. 0 .and. on_root) then + is = -1 + call io_date(cdate, ctime) + do N_k = 1, size(kpoint_r, 2) + if (all(abs(kpoint_r(:, N_k)) .lt. 1.0E-10_dp)) then + is = N_k + exit + end if + end do + if (is .lt. 0) call io_error('Error: this devel_flag should be run in serial. No gamma point found on root.') + write (stdout, *) 'The gamma point was determined to be - ', is + i = index(devel_flag, 'output_ome_itof') + read (devel_flag(i + 16:i + 20), *) initial + write (initial_s, '(I4)') initial + write (stdout, '(1x,a27,I4,a32)') 'Outputting OMEs for band # ', initial, ' to the bands above it at Gamma.' + ome_unit = io_file_unit() + open (unit=ome_unit, action='write', file=trim(seedname)//'_OMEs_from_band_'//trim(adjustl(initial_s))//'.dat') + write (ome_unit, '(1x,a28)') '############################' + write (ome_unit, *) '# OptaDOS Photoemission: Printing PDOS-Atoms-Weights on ', cdate, ' at ', ctime + write (ome_unit, '(1x,a16,1x,a99)') '# OM weights for', seedname + write (ome_unit, '(1x,a23,1x,I4)') '# Initial Band Choice :', initial + write (ome_unit, '(1x,a23,1x,F15.7)') '# Band Energy : ', (band_energy(initial, 1, is) - efermi) + write (ome_unit, '(1x,a28)') '############################' + do n_eigen = initial + 1, nbands + write (ome_unit, '(1x,a6,I4,1x,E20.12E3,1x,F15.7)') 'Band #', n_eigen, matrix_weights(initial, n_eigen, is, 1, 1),& + & (band_energy(n_eigen, 1, is) - efermi) + end do + close (unit=ome_unit) + end if + + if (index(photo_model, 'dosds') == 0) then + allocate (projected_matrix_weights(nbands, nbands, num_kpoints_on_node(my_node_id), nspins, N_geom), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - allocation of projected_matrix_weights failed') + do box = 1, num_boxes ! Loop over boxes + ! + if (iprint .gt. 1 .and. on_root) then + write (stdout, 145) '+--------------------- Starting BOX/Layer # ', box, ' of ', num_boxes, ' ---------------------+' + end if + ! (Re-)Setting the weights for new box + projected_matrix_weights = 0.0_dp + + do N2 = 1, N_geom + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands ! Loop over state 1 + do n_eigen_final = n_eigen, nbands ! Loop over state 2 + if (band_energy(n_eigen, N_spin, N_k) .gt. efermi .and. n_eigen /= n_eigen_final) cycle + if (band_energy(n_eigen_final, N_spin, N_k) .lt. efermi .and. n_eigen /= n_eigen_final) cycle + if (pdos_weights_k_band(n_eigen, N_spin, N_k) .eq. 0.0_dp) then + cycle + end if + projected_matrix_weights(n_eigen, n_eigen_final, N_k, N_spin, N2) = & + matrix_weights(n_eigen, n_eigen_final, N_k, N_spin, N2)* & + (pdos_weights_boxes(n_eigen, N_spin, N_k, box)/pdos_weights_k_band(n_eigen, N_spin, N_k)) + end do ! Loop over state 2 + end do ! Loop over state 1 + end do + end do + end do + + if (index(devel_flag, 'print_qe_constituents') .gt. 0 .and. on_root) then + write (stdout, '(1x,a37,I3,a38)') '+-------------------------------Atom-', box, & + '-------------------------------------+' + write (stdout, '(1x,a78)') '+--------------------- Printing Projected Matrix Weights --------------------+' + write (stdout, 126) shape(projected_matrix_weights) + write (stdout, 126) nbands, nbands, num_kpoints_on_node(my_node_id), nspins, N_geom + write (stdout, '(9999(es15.8))') (((((projected_matrix_weights(n_eigen, n_eigen_final, N_k, N_spin, N2), & + N2=1, N_geom), N_spin=1, nspins), N_k=1, num_kpoints_on_node(my_node_id)), & + n_eigen_final=1, nbands), n_eigen=1, nbands) + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + end if + + ! Send matrix element to jDOS routine and get weighted jDOS back + call jdos_utils_calculate(projected_matrix_weights, weighted_jdos=weighted_jdos) + + if (on_root .and. iprint .gt. 2) then + N_geom = size(matrix_weights, 5) + write (atom_s, '(I3)') box + 100 + open (unit=wjdos_unit, action='write', file=trim(seedname)//'_weighted_jdos_'//trim(adjustl(atom_s))//'.dat') + write (wjdos_unit, '(1x,a28)') '############################' + write (wjdos_unit, '(1x,a19,1x,a99)') '# Weighted JDOS for', seedname + write (wjdos_unit, '(1x,a23,1x,F10.4,1x,a4)') '# maximum JDOS energy :', jdos_max_energy, '[eV]' + write (wjdos_unit, '(1x,a23,1x,F10.4,1x,a4)') '# JDOS step size :', jdos_spacing, '[eV]' + write (wjdos_unit, '(1x,a28)') '############################' + do is = 1, nspins + write (wjdos_unit, *) 'Spin Channel :', is + do idos = 1, jdos_nbins + write (wjdos_unit, *) E(idos), ' , ', sum(weighted_jdos(idos, is, 1:N_geom)) + end do + end do + close (unit=wjdos_unit) + end if + + if (index(devel_flag, 'print_qe_constituents') .gt. 0 .and. on_root) then + write (stdout, '(1x,a78)') '+------------------------ Printing Weighted Joint-DOS -----------------------+' + write (stdout, 124) shape(weighted_jdos) + write (stdout, 124) jdos_nbins, nspins, N_geom + write (stdout, '(9999(es15.8))') (((weighted_jdos(jdos_bin, N_spin, N2), N2=1, N_geom), N_spin=1, nspins) & + , jdos_bin=1, jdos_nbins) + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + end if + + if (optics_intraband) then + allocate (dos_matrix_weights(size(matrix_weights, 5), nbands, num_kpoints_on_node(my_node_id), nspins), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - allocation of dos_matrix_weights failed') + allocate (dos_at_e(3, nspins), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - allocation of dos_at_e failed') + allocate (weighted_dos_at_e(nspins, size(matrix_weights, 5)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - allocation of weighted_dos_at_e failed') + dos_at_e = 0.0_dp + weighted_dos_at_e = 0.0_dp + do N_geom = 1, size(matrix_weights, 5) + do n_eigen = 1, nbands + dos_matrix_weights(N_geom, n_eigen, :, :) = matrix_weights(n_eigen, n_eigen, :, :, N_geom) + end do + end do + call dos_utils_calculate_at_e(efermi, dos_at_e, dos_matrix_weights, weighted_dos_at_e) + weighted_dos_at_e = weighted_dos_at_e/atoms_per_box(box) + end if + + if (on_root) then + if (index(devel_flag, 'print_qe_constituents') .gt. 0 .and. optics_intraband) then + write (stdout, '(1x,a36,f8.4,a34)') '+------------------------ E_Fermi = ', efermi, & + '---------------------------------+' + write (stdout, '(1x,a78)') '+------------------------ Printing DOS Matrix Weights -----------------------+' + write (stdout, 125) shape(dos_matrix_weights) + write (stdout, 125) size(matrix_weights, 5), nbands, num_kpoints_on_node(my_node_id), nspins + write (stdout, '(9999(es15.8))') ((((dos_matrix_weights(n_eigen, n_eigen_final, N_k, s), s=1, nspins), N_k=1, & + num_kpoints_on_node(my_node_id)), n_eigen_final=1, nbands), n_eigen=1, & + size(matrix_weights, 5)) + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + write (stdout, '(1x,a78)') '+--------------------------- Printing DOS @ Energy --------------------------+' + write (stdout, '(9(es15.8))') ((dos_at_e(i, s), i=1, 3), s=1, nspins) + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + write (stdout, '(1x,a78)') '+----------------------- Printing Weighted DOS @ Energy ---------------------+' + write (stdout, '(9999(es15.8))') ((weighted_dos_at_e(s, n_eigen), s=1, nspins), n_eigen=1, size(matrix_weights, 5)) + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + end if + + ! Calculate epsilon_2 + call calc_epsilon_2(weighted_jdos, weighted_dos_at_e, box_volumes(box)) + + ! Calculate epsilon_1 + call calc_epsilon_1 + + ! Calculate other optical properties + call calc_refract + call calc_absorp + call calc_reflect + + if (iprint .gt. 2) then + call write_epsilon(box, photo_at_e=dos_at_e, photo_volume=box_volumes(box)) + call write_refract(box, photo_volume=box_volumes(box)) + call write_absorp(box, photo_volume=box_volumes(box)) + call write_reflect(box, photo_volume=box_volumes(box)) + end if + + do energy = 1, number_energies + absorp_photo(box, energy) = absorp(index_energy(energy)) + reflect_photo(box, energy) = reflect(index_energy(energy)) + end do + + if (index(devel_flag, 'print_qe_constituents') .gt. 0) then + write (stdout, '(1x,a78)') '+-------------------- Printing Material Optical Properties ------------------+' + write (stdout, '(1x,a78)') '+--------------------------- Printing Epsilon Array -------------------------+' + write (stdout, 125) shape(epsilon) + if (.not. optics_intraband) then + write (stdout, '(9999(E17.8E3))') (((epsilon(jdos_bin, N_k, N2, 1), jdos_bin=1, jdos_nbins), N_k=1, 2), & + N2=1, N_geom) + else + write (stdout, '(9999(E17.8E3))') ((((epsilon(jdos_bin, N_k, N2, i), jdos_bin=1, jdos_nbins), N_k=1, 2), & + N2=1, N_geom), i=1, 3) + end if + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + + write (stdout, '(1x,a78)') '+----------------------------- Printing Absorption --------------------------+' + write (stdout, '(99(E17.8E3))') (absorp_photo(box, energy), energy=1, number_energies) + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + + write (stdout, '(1x,a78)') '+----------------------------- Printing Reflection --------------------------+' + write (stdout, '(99(E17.8E3))') (reflect_photo(box, energy), energy=1, number_energies) + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + end if + ! Deallocate extra arrays produced in the case of using optics_intraband + deallocate (epsilon, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - failed to deallocate epsilon') + deallocate (refract, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - failed to deallocate refract') + deallocate (absorp, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - failed to deallocate absorp') + deallocate (reflect, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - failed to deallocate reflect') + if (optics_intraband) then + deallocate (intra, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - failed to deallocate intra') + end if + end if + if (optics_intraband) then + deallocate (dos_matrix_weights, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - failed to deallocate dos_matrix_weights') + deallocate (dos_at_e, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - failed to deallocate dos_at_e') + deallocate (weighted_dos_at_e, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - failed to deallocate weighted_dos_at_e') + end if + call jdos_deallocate + deallocate (weighted_jdos, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - failed to deallocate weighted_jdos') + end do ! Loop over boxes + call comms_bcast(absorp_photo(1, 1), num_boxes*number_energies) + call comms_bcast(reflect_photo(1, 1), num_boxes*number_energies) + end if +145 format(1x, a45, I3, a4, I3, a23) +124 format(3(1x, I4)) +125 format(4(1x, I4)) +126 format(5(1x, I4)) + + ! Deallocating this out of the loop to reduce memory operations - could lead to higher memory consumption + deallocate (projected_matrix_weights, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - failed to deallocate projected_matrix_weights') + if (index(photo_model, '3step') .gt. 0 .or. index(photo_model, 'dosds') .gt. 0) then + ! Flip the kpt and spin indices in the matrix_weights array for contiguous memory access later + allocate (photo_matrix_weights(nbands, nbands, nspins, num_kpoints_on_node(my_node_id))) + if (ierr /= 0) call io_error('Error: calc_photo_optics - allocation of photo_matrix_weights failed') + + do N_spin = 1, nspins + do N_k = 1, num_kpoints_on_node(my_node_id) + photo_matrix_weights(:, :, N_spin, N_k) = matrix_weights(:, :, N_k, N_spin, 1) + end do + end do + end if + ! get rid of the old, now unnecessary array - either because we have the 1step model, + ! or we have transferred the relevant data to photo_matrix_weights + deallocate (matrix_weights, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - failed to deallocate photo_matrix_weights') + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a52,7x,f11.3,a8)') '+ Time to calculate Photoemission Optical Properties', time1 - time0, ' (sec) +' + end if + + end subroutine calc_photo_optics + + subroutine read_absorp_file + !*******======================================================================= + ! ***Experimental subroutine not intended for use by the normal user.*** + ! The absorption files are read without any checks, so inherently + ! unsafe for now! + ! This subroutine reads in a series of absorption coefficient curves + ! from a number of appropriately named files. This way the relevant + ! optical data for photoemission can be read as a checkpoint. This can + ! be used to for example calculate the photoemission for a set of + ! k-points along a bandstructure path with the optical properties of + ! a MP grid like k-point distribution, as that is expected to have better + ! convergence. + ! Written by F Mildner, Mar 2025 + !=============================================================================== + use od_optics, only: absorp + use od_jdos_utils, only: jdos_nbins + use od_io, only: seedname, io_file_unit, io_error + + integer :: absorp_unit, box, i, N, ierr, energy + character(len=3) :: box_char + character(len=100) :: dummya + absorp_unit = io_file_unit() + + do box = 1, num_boxes + + write (box_char, '(I0.3)') box + open (unit=absorp_unit, file=trim(seedname)//'_absorption_photo_box_'//trim(adjustl(box_char))//'.dat', iostat=ierr) + if (ierr /= 0) call io_error('Error: Could not open absorption curve .dat file for box #'//trim(adjustl(box_char))) + ! skip header + do i = 1, 50 + read (absorp_unit, *) dummya + if (index(dummya, '#') .eq. 0) exit + end do + do N = 2, jdos_nbins + read (absorp_unit, '(1x,a37,1x,es37.30)') dummya, absorp(N) + end do + close (unit=absorp_unit) + + do energy = 1, number_energies + absorp_photo(box, energy) = absorp(index_energy(energy)) + end do + + end do + end subroutine read_absorp_file + + subroutine read_reflect_file + !*******======================================================================= + ! ***Experimental subroutine not intended for use by the normal user.*** + ! The reflectivity files are read without any checks, so inherently + ! unsafe for now! + ! This subroutine reads in a series of reflection coefficient curves + ! from a number of appropriately named files. This way the relevant + ! optical data for photoemission can be read as a checkpoint. This can + ! be used to for example calculate the photoemission for a set of + ! k-points along a bandstructure path with the optical properties of + ! a MP grid like k-point distribution, as that is expected to have better + ! convergence. + ! Written by F Mildner, Mar 2025 + !=============================================================================== + use od_optics, only: reflect + use od_jdos_utils, only: jdos_nbins + use od_io, only: seedname, io_file_unit, io_error + + integer :: reflect_unit, box, i, N, ierr, energy + character(len=3) :: box_char + character(len=100) :: dummya + + reflect_unit = io_file_unit() + + do box = 1, num_boxes + write (box_char, '(I0.3)') box + open (unit=reflect_unit, file=trim(seedname)//'_reflection_photo_box_'//trim(adjustl(box_char))//'.dat', iostat=ierr) + if (ierr /= 0) call io_error('Error: Could not open absorption curve .dat file for box #'//trim(adjustl(box_char))) + ! skip header + do i = 1, 50 + read (reflect_unit, *) dummya + if (index(dummya, '#') .eq. 0) exit + end do + do N = 2, jdos_nbins + read (reflect_unit, '(1x,a37,1x,es37.30)') dummya, reflect(N) + end do + close (unit=reflect_unit) + + do energy = 1, number_energies + reflect_photo(box, energy) = reflect(index_energy(energy)) + end do + + end do + end subroutine read_reflect_file + + subroutine calc_absorp_layer + !*******======================================================================= + ! This subroutine calculates the absorption coefficient for all defined/ + ! inferred layers in the slab structure. + !======================================================================= + use od_io, only: io_error + implicit none + real(kind=dp) :: I_0 + integer :: box, i, ierr + + allocate (I_layer(num_boxes + 1, number_energies), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_absorp_layer - allocation of I_layer failed') + I_layer = 1.0_dp + + I_0 = 1.0_dp + + ! Calculate the unreflected portion of incoming light + do i = 1, number_energies + I_layer(1, i) = I_0 - reflect_photo(1, i) + end do + ! If we have more than one box with atoms in it, calculate the incident light intensity for each + if (num_boxes .gt. 1) then + do box = 2, num_boxes + do i = 1, number_energies + I_layer(box, i) = I_layer(box - 1, i)* & + exp(-(absorp_photo(box, i)*box_heights(box)*1E-10)) + if (I_layer(box, i) .lt. 0.0_dp) I_layer(box, i) = 0.0_dp + end do + end do + end if + ! Since we later combine the bulk slab emission probability (contains already light intensity) into the + ! layer by layer emission probability array (does not contain light intensity), we have to set the + ! intensity value artifically to 1.0 to have it not influence the final value. + ! We are only ever accessing I_layer to max_atoms, so this has no effect on the rest. + I_layer(box_atom(max_atoms + 1), 1:number_energies) = 1.0_dp + + if (allocated(reflect_photo)) then + deallocate (reflect_photo, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_absorp_layer - failed to deallocate reflect_photo') + end if + end subroutine calc_absorp_layer + + subroutine effective_wf + use od_parameters, only: photo_work_function, photo_elec_field + use od_electronic, only: efermi + use od_constants, only: pi, epsilon_0, e_charge, j_to_ev, ev_to_j + implicit none + + !photo_elec_field given in V/m + work_function_eff = photo_work_function - sqrt((e_charge**3*photo_elec_field)/(4*pi*epsilon_0*ev_to_j**2)) + evacuum_eff = work_function_eff + efermi + end subroutine effective_wf + + subroutine calc_field_emission + !*******======================================================================= + ! This subroutine calculates the Schottky effect and emission + ! probabilities of an electron through the surface barrier. + ! parameter photo_elec_field given in V/A + ! orig. Victor Chang + ! updated by Felix Mildner, after Mar 2023 + !=============================================================================== + use od_cell, only: num_kpoints_on_node + use od_parameters, only: photo_work_function, photo_elec_field, photo_temperature, iprint + use od_electronic, only: efermi, band_energy, nbands, nspins + use od_io, only: io_error, stdout, io_time + use od_comms, only: my_node_id, comms_reduce, on_root + use od_constants, only: pi, epsilon_0, kB, ev_to_j, e_charge + implicit none + real(kind=dp), allocatable, dimension(:, :, :) :: temp_emission + real(kind=dp) :: field_energy_squared, fermi_dirac, barrier_height, argument, exponent + real(kind=dp) :: transmission_prob + real(kind=dp) :: time0, time1 + integer :: N_k, N_spin, n_eigen, ierr + + time0 = io_time() + if (.not. allocated(field_emission)) then + allocate (field_emission(nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_field_emission - allocation of field_emission failed') + end if + field_emission = 0.0_dp + + field_energy_squared = 0.0_dp + + allocate (temp_emission(nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_field_emission - allocation of temp_emission failed') + temp_emission = 0.0_dp + + evacuum = efermi + photo_work_function + + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + ! Calculate how much the final electron energy is below + ! the unmodified work function. + ! initial band energy + photon energy + barrier_height = evacuum - band_energy(n_eigen, N_spin, N_k) + temp_photon_energy + field_energy_squared = (barrier_height)**2 + ! Calculate the fermi dirac occupations + argument = (band_energy(n_eigen, N_spin, N_k) - efermi)/(kB*photo_temperature) + ! This is a bit of an arbitrary condition, but exp(+-230) ~ 1E(+-100) + ! so this cutoff condition saves us from running into arithmetic + ! issues when computing fermi_dirac due to possible under/over-flow. + if (argument .gt. 230.0_dp) then + fermi_dirac = 0.0_dp + elseif (argument .lt. -230.0_dp) then + fermi_dirac = 1.0_dp + else + fermi_dirac = 1.0_dp/(exp(argument) + 1.0_dp) + end if + + ! Calculating if the "scaled barrier field" - f - is 0 < f < 1 and not f > 1 + ! otherwise the integral borders are not real and the approximation is not defined. + ! This can happen if the final electron energy is above the barrier, or if the field + ! is very strong. + if ((e_charge**3*photo_elec_field)/(4*pi*epsilon_0*ev_to_j**2) .lt. field_energy_squared) then + if (barrier_height .le. 0.0_dp) then + field_emission(n_eigen, N_spin, N_k) = 1.0_dp + else + call compute_G(barrier_height, photo_elec_field, exponent) + if ((exponent .lt. -230.0_dp)) then + transmission_prob = 1.0_dp + else if (exponent .gt. 230.0_dp) then + transmission_prob = 0.0_dp + else + transmission_prob = exp(-1.0_dp*exponent) + end if + field_emission(n_eigen, N_spin, N_k) = transmission_prob + end if + ! setting this to 1, so if the scaled barrier field (see long comment above) is outside the + ! range, which is only achieved if the rounded barrier field is lowered so much that emission + ! probability is ~1 (high final energy or high electric field (i.e. strongly lowered barrier)). + else + field_emission(n_eigen, N_spin, N_k) = 1.0_dp + end if + temp_emission(n_eigen, N_spin, N_k) = field_emission(n_eigen, N_spin, N_k)*fermi_dirac + end do + end do + end do + + total_field_emission = sum(temp_emission(1:nbands, 1:nspins, 1:num_kpoints_on_node(my_node_id)))/cell_area + call comms_reduce(total_field_emission, 1, "SUM") + deallocate (temp_emission, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_field_emission - failed to deallocate temp_emission') + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a48,11x,f11.3,a8)') '+ Time to calculate Field Emission Probabilities', time1 - time0, ' (sec) +' + end if + end subroutine calc_field_emission + + subroutine compute_G(barrier_eV, F, G) + use od_io, only: stdout + use od_constants, only: dp, pi, e_mass, h_planck, ev_to_j, e_charge, epsilon_0 + implicit none + real(kind=dp), intent(in) :: barrier_eV, F + real(kind=dp), intent(out) :: G + ! The tolerance for adaptive simpson integrator + real(kind=dp), parameter :: eps = 1.0e-14_dp + ! Max recursion depth for adaptive simpson integrator + integer, parameter :: max_depth = 30 + real(kind=dp) :: phi, g_e_si, tmp, z1, z2 + real(kind=dp) :: fa, fm, fb, whole, integral + real(kind=dp) :: mval, Mmid, disc, root + + phi = barrier_eV*ev_to_j + g_e_si = 4.0_dp*pi*sqrt(2.0_dp*e_mass)/h_planck + + ! analytic turning points + disc = phi*phi - (e_charge**3*F)/(4.0_dp*pi*epsilon_0) + + if (disc < 0.0_dp) then + write (stdout, *) 'No real turning points: discriminant < 0' + write (stdout, *) 'discriminant = ', disc + stop + end if + + root = sqrt(disc) + z1 = (phi - root)/(2.0_dp*e_charge*F) + z2 = (phi + root)/(2.0_dp*e_charge*F) + + ! Make sure, that z2 > z1 + if (z1 > z2) then + tmp = z1 + z1 = z2 + z2 = tmp + end if + + ! Calculate barrier height M at z1 and calculate fa = sqrt(M) if M > 0 or fa = 0 if M < 0 + call barrier_M(z1, phi, F, mval) + call sqrt_clamped(mval, fa) + + ! Calculate barrier height M at z2 and calculate fb = sqrt(M) if M > 0 or fb = 0 if M < 0 + call barrier_M(z2, phi, F, mval) + call sqrt_clamped(mval, fb) + + ! Calculate barrier height M at middlepoint z and calculate fm = sqrt(M) if M > 0 or fm = 0 if M < 0 + mval = 0.5_dp*(z1 + z2) + call barrier_M(mval, phi, F, Mmid) + call sqrt_clamped(Mmid, fm) + + whole = (z2 - z1)*(fa + 4.0_dp*fm + fb)/6.0_dp + + call adaptive_simpson(z1, z2, fa, fm, fb, whole, phi, F, eps, max_depth, integral) + G = g_e_si*integral + end subroutine compute_G + + subroutine barrier_M(z, phi, F, M) + ! Helper function, which computes the value of the Schottky-Nordheim barrier + ! function + use od_constants, only: dp, pi, e_charge, epsilon_0 + implicit none + real(kind=dp), intent(in) :: z, phi, F + real(kind=dp), intent(out) :: M + real(kind=dp) :: image_term + + image_term = (e_charge**2)/(16.0_dp*pi*epsilon_0*z) + M = phi - e_charge*F*z - image_term + end subroutine barrier_M + + subroutine sqrt_clamped(x, y) + use od_constants, only: dp + implicit none + real(kind=dp), intent(in) :: x + real(kind=dp), intent(out) :: y + + if (x < 0.0_dp) then + y = 0.0_dp + else + y = sqrt(x) + end if + end subroutine sqrt_clamped + + recursive subroutine adaptive_simpson(a, b, fa, fm, fb, whole, phi, F, eps, depth, integral) + ! adaptive Simpson rule based integrator, which calculates the integral until the + ! integral is within eps + use od_constants, only: dp + implicit none + real(kind=dp), intent(in) :: a, b, fa, fm, fb, whole, phi, F, eps + integer, intent(in) :: depth + real(kind=dp), intent(out) :: integral + real(kind=dp) :: m, lm, rm + real(kind=dp) :: flm, frm + real(kind=dp) :: left, right + real(kind=dp) :: Mval + real(kind=dp) :: left_int, right_int + + if (depth <= 0) then + integral = whole + return + end if + + m = 0.5_dp*(a + b) + lm = 0.5_dp*(a + m) + rm = 0.5_dp*(m + b) + + call barrier_M(lm, phi, F, Mval) + call sqrt_clamped(Mval, flm) + + call barrier_M(rm, phi, F, Mval) + call sqrt_clamped(Mval, frm) + + left = (m - a)*(fa + 4.0_dp*flm + fm)/6.0_dp + right = (b - m)*(fm + 4.0_dp*frm + fb)/6.0_dp + + if (abs(left + right - whole) < 15.0_dp*eps) then + integral = left + right + (left + right - whole)/15.0_dp + else + call adaptive_simpson(a, m, fa, flm, fm, left, phi, F, eps/2.0_dp, depth - 1, left_int) + call adaptive_simpson(m, b, fm, frm, fb, right, phi, F, eps/2.0_dp, depth - 1, right_int) + integral = left_int + right_int + end if + end subroutine adaptive_simpson + + subroutine calc_angle + !*******======================================================================= + ! This subroutine calculates the photoemission angles theta and phi + ! Theta: angle between the photoemitted electron and the surface normal + ! Phi: angle between the photoemission direction and the x axis + ! orig. Victor Chang, 7th February 2020 + ! parts rewritten Felix Mildner, after Mar 2023 + !=============================================================================== + use od_cell, only: num_kpoints_on_node, cell_calc_kpoint_r_cart, kpoint_r_cart + use od_electronic, only: nbands, nspins, band_energy, band_gradient, elec_read_band_gradient, & + photo_gkgrid, elec_read_gk_grid + use od_comms, only: my_node_id, on_root + use od_parameters, only: photo_momentum, devel_flag, iprint, scissor_op + use od_dos_utils, only: doslin, doslin_sub_cell_corners + use od_algorithms, only: gaussian + use od_io, only: stdout, io_error, io_file_unit, stdout, io_time + use od_jdos_utils, only: jdos_utils_calculate + use od_constants, only: hbar, ev_to_j, j_to_ev, e_mass, rad_to_deg + implicit none + integer :: N_k, N_spin, n_eigen, ierr, gdx + + real(kind=dp), allocatable, dimension(:, :, :, :):: E_x + real(kind=dp), allocatable, dimension(:, :, :, :):: E_y + real(kind=dp) :: tol = 1.0E-10_dp, conduction_band + real(kind=dp) :: time0, time1 + + time0 = io_time() + + if (index(photo_momentum, 'gkgrid') .gt. 0) then + call elec_read_gk_grid() + photo_gkmax = size(photo_gkgrid, 2) + + if (.not. allocated(gkgrid_weight)) then + allocate (gkgrid_weight(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - allocation of gkgrid_weight failed') + end if + ! move the important spectral weight into the smaller array for later use + gkgrid_weight(1:photo_gkmax, 1:nbands, 1:nspins, 1:num_kpoints_on_node(my_node_id)) = & + photo_gkgrid(3, 1:photo_gkmax, 1:nbands, 1:nspins, 1:num_kpoints_on_node(my_node_id)) + else + ! populate the gkgrid_weight array with 1 to not alter the final values + ! so we do not have to write multiple functions for gkgrid or crystal options + ! later and can just do the multiplication for either. + photo_gkmax = 1 + if (.not. allocated(gkgrid_weight)) then + allocate (gkgrid_weight(1, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - allocation of gkgrid_weight failed') + end if + gkgrid_weight = 1.0_dp + end if + + if (.not. allocated(E_transverse)) then + allocate (E_transverse(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - allocation of E_transverse failed') + end if + E_transverse = 0.0_dp + + if (.not. allocated(theta_arpes)) then + allocate (theta_arpes(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - allocation of theta_arpes failed') + end if + ! Impossible value as default that is equal to no emission + theta_arpes = 91.0_dp + + if (.not. allocated(theta_internal)) then + allocate (theta_internal(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - allocation of theta_internal failed') + end if + ! Impossible value as default that is equal to no emission + theta_internal = 91.0_dp + + if (.not. allocated(phi_arpes)) then + allocate (phi_arpes(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - allocation of phi_arpes failed') + end if + ! Default value to as set along x axis + phi_arpes = 0.0_dp + + if (.not. allocated(E_kinetic)) then + allocate (E_kinetic(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - allocation of E_kinetic failed') + end if + E_kinetic = 0.0_dp + + allocate (E_x(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - allocation of E_x failed') + E_x = 0.0_dp + + allocate (E_y(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - allocation of E_y failed') + E_y = 0.0_dp + + if (index(photo_momentum, 'crystal') .gt. 0) call cell_calc_kpoint_r_cart + + if ((index(devel_flag, 'print_qe_formula_values') .gt. 0 .and. on_root) .or. & + (index(devel_flag, 'print_qe_matrix_full') .gt. 0 .and. on_root) & + .or. (index(devel_flag, 'print_qe_matrix_reduced') .gt. 0 .and. on_root)) then + call cell_calc_kpoint_r_cart + write (stdout, '(a78)') "+---------------- Printing K-Points in Cartesian Coordinates ----------------+" + do N_k = 1, num_kpoints_on_node(my_node_id) + write (stdout, '(3(1x,E22.15))') kpoint_r_cart(:, N_k) + end do + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + end if + + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + conduction_band = 0.0_dp + if (n_eigen .ge. min_index_unocc(N_spin, N_k)) conduction_band = 1.0_dp + do gdx = 1, photo_gkmax + if (index(photo_momentum, 'crystal') .gt. 0) then + E_x(gdx, n_eigen, N_spin, N_k) = (((hbar**2)/(2*e_mass))*((kpoint_r_cart(1, N_k)*1E+10)**2))*j_to_ev + E_y(gdx, n_eigen, N_spin, N_k) = (((hbar**2)/(2*e_mass))*((kpoint_r_cart(2, N_k)*1E+10)**2))*j_to_ev + end if + if (index(photo_momentum, 'gkgrid') .gt. 0) then + E_x(gdx, n_eigen, N_spin, N_k) = (((hbar**2)/(2*e_mass))* & + ((photo_gkgrid(1, gdx, n_eigen, N_spin, N_k)*1E+10)**2))*j_to_ev + E_y(gdx, n_eigen, N_spin, N_k) = (((hbar**2)/(2*e_mass))* & + ((photo_gkgrid(2, gdx, n_eigen, N_spin, N_k)*1E+10)**2))*j_to_ev + end if + E_transverse(gdx, n_eigen, N_spin, N_k) = E_x(gdx, n_eigen, N_spin, N_k) + E_y(gdx, n_eigen, N_spin, N_k) + + ! Emission angle phi is the angle between the emitted + ! electron vector and the x-axis. If there is no transverse + ! momentum for the electron, we assume phi to go along x-axis, + ! as arctan is not defined if 0/0 + if ((abs(E_x(gdx, n_eigen, N_spin, N_k)) .lt. tol) .and. (abs(E_y(gdx, n_eigen, N_spin, N_k)) .lt. tol)) then + phi_arpes(gdx, n_eigen, N_spin, N_k) = 0.0_dp + ! Since arctan for x/0 is illdefined, we catch it here and set phi along x-axis + elseif ((abs(E_y(gdx, n_eigen, N_spin, N_k)) .lt. tol)) then + phi_arpes(gdx, n_eigen, N_spin, N_k) = 0.0_dp + else + phi_arpes(gdx, n_eigen, N_spin, N_k) = atan(E_x(gdx, n_eigen, N_spin, N_k)/E_y(gdx, n_eigen, N_spin, N_k))*rad_to_deg + end if + + ! Emission angle theta is the angle between emitted + ! electron vector and the surface normal. + ! total kinetic energy after emission and passing through work + ! function potential step + E_kinetic(gdx, n_eigen, N_spin, N_k) = (band_energy(n_eigen, N_spin, N_k) + (scissor_op*conduction_band) & + & + temp_photon_energy - evacuum_eff) + if (E_kinetic(gdx, n_eigen, N_spin, N_k) .lt. E_transverse(gdx, n_eigen, N_spin, N_k)) cycle + ! Angle of electron outside material, after passing the surface and loosing E(work_function) + ! acos(E_normal/E_kinetic) + theta_arpes(gdx, n_eigen, N_spin, N_k) = (acos((E_kinetic(gdx, n_eigen, N_spin, N_k) & + - E_transverse(gdx, n_eigen, N_spin, N_k)) & + /E_kinetic(gdx, n_eigen, N_spin, N_k)))*rad_to_deg + ! Angle of electron within material, before passing the surface + theta_internal(gdx, n_eigen, N_spin, N_k) = (acos((E_kinetic(gdx, n_eigen, N_spin, N_k) + work_function_eff & + - E_transverse(gdx, n_eigen, N_spin, N_k)) & + /(E_kinetic(gdx, n_eigen, N_spin, N_k) + & + work_function_eff)))*rad_to_deg + end do ! Gkgrid + end do ! bands + end do ! spins + end do ! k-points + + if (index(devel_flag, 'print_qe_constituents') .gt. 0 .and. on_root) then + write (stdout, '(1x,a78)') '+------------------------ Printing Transverse Energy ------------------------+' + write (stdout, '(3(1x,I4))') shape(E_transverse) + write (stdout, '(3(1x,I4))') nbands, num_kpoints_on_node(my_node_id), nspins + write (stdout, '(9999(es15.8))') ((((E_transverse(gdx, n_eigen, N_spin, N_k), gdx=1, photo_gkmax), & + N_spin=1, nspins), N_k=1, num_kpoints_on_node(my_node_id)), n_eigen=1, nbands) + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + end if + + deallocate (E_y, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - failed to deallocate E_y') + + deallocate (E_x, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - failed to deallocate E_x') + + if (allocated(band_gradient)) then + deallocate (band_gradient, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - failed to deallocate band_gradient') + end if + + if (allocated(kpoint_r_cart)) then + deallocate (kpoint_r_cart, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - failed to deallocate kpoint_r_cart') + end if + + if (allocated(photo_gkgrid)) then + deallocate (photo_gkgrid, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_angle - failed to deallocate photo_gkgrid') + end if + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a39,20x,f11.3,a8)') '+ Time to calculate Photoemission Angle', time1 - time0, ' (sec) +' + end if + + end subroutine calc_angle + + subroutine calc_electron_esc + !*******======================================================================= + ! This subroutine calculates the electron escape probability for each of the + ! determined or supplied layers. The emission probability is calculated for the + ! angle dependent propagation length versus the IMFP dependent scattering prob. + ! orig. Victor Chang and Bruno Camino + ! parts rewritten Felix Mildner, after Mar 2023 + !=============================================================================== + use od_constants, only: dp, deg_to_rad, bohr2ang, H2eV, pi + use od_electronic, only: nbands, nspins, band_energy, efermi + use od_cell, only: num_kpoints_on_node, atoms_pos_cart_photo, atoms_label_tmp + use od_io, only: io_error, stdout, io_time + use od_comms, only: my_node_id, on_root + use od_parameters, only: photo_imfp_value, photo_imfp_model, iprint, scissor_op + implicit none + integer :: atom, N_k, N_spin, n_eigen, ierr, i, gdx + real(kind=dp) :: tolerance, conduction_band, total_depth + real(kind=dp) :: exponent, time0, time1, scale_factor, scaled_x, g1, g2 + + tolerance = 1.0E-12_dp + time0 = io_time() + allocate (new_atom_coordinates(3, max_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_electron_esc - allocation of new_atom_coordinates failed') + + !Redefine new z coordinates where the first layer is at z=0 + new_atom_coordinates = atoms_pos_cart_photo + do atom = 1, max_atoms + new_atom_coordinates(3, atom_order(atom)) = atoms_pos_cart_photo(3, atom_order(atom)) - & + (atoms_pos_cart_photo(3, atom_order(1))) + end do + + if (.not. allocated(electron_esc)) then + allocate (electron_esc(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id), max_atoms + 1), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_electron_esc - allocation of electron_esc failed') + end if + electron_esc = 0.0_dp + + if (.not. allocated(atom_imfp)) then + allocate (atom_imfp(max_atoms), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_electron_esc_list - allocation of atom_imfp failed') + end if + atom_imfp = 0.0_dp + if (index(photo_imfp_model, 'layers') .gt. 0) then + if (on_root) then + write (stdout, '(1x,a78)') '+--------------- User Supplied and Calculated IMFP Constants ----------------+' + write (stdout, '(1x,a78)') '| Atom | Atom Order | Layer | Layer Thickness | User Input IMFP | Calc. IMFP |' + end if + + ! Calculate the layer dependent imfp constant as a list for each layer + do atom = 1, max_atoms + total_depth = 0.0_dp + do i = 1, box_atom(atom) + atom_imfp(atom) = atom_imfp(atom) + box_heights(i)*photo_imfp_value(i) + total_depth = total_depth + box_heights(i) + end do + atom_imfp(atom) = atom_imfp(atom)/total_depth + if (on_root) then + write (stdout, 225) "|", trim(atoms_label_tmp(atom_order(atom))), atom_order(atom), & + box_atom(atom), box_heights(box_atom(atom)), photo_imfp_value(box_atom(atom)), atom_imfp(atom), " |" +225 format(1x, a1, a4, 6x, I3, 8x, I3, 6x, E14.6E3, 3x, F11.4, 3x, F11.4, a5) + end if + end do + if (on_root) write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + + else if (index(photo_imfp_model, 'const') .gt. 0) then + atom_imfp = photo_imfp_value(1) + + ! This is a Cu specific IMFP curve by Nagy,Echenique - https://www.doi.org/10.1103/PhysRevB.85.115131 + else if (index(photo_imfp_model, 'cu_curve') .gt. 0) then + if (.not. allocated(band_imfp)) then + allocate (band_imfp(nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_electron_esc_list - allocation of atom_imfp failed') + end if + band_imfp = 0.0_dp + scale_factor = 6.9_dp + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + conduction_band = 0.0_dp + if (n_eigen .ge. min_index_unocc(N_spin, N_k)) conduction_band = 1.0_dp + scaled_x = ((band_energy(n_eigen, N_spin, N_k) + (scissor_op*conduction_band) - efermi)/scale_factor) + 1 + if ((1.0_dp - scaled_x) .gt. 1E-10_dp) cycle + g1 = LOG(scaled_x - 1.0_dp) + ((8.0_dp/3.0_dp) - 2.0_dp*LOG(2.0_dp)) + if (scaled_x .lt. 2.0_dp) then + g2 = g2 + (2.0_dp/3.0_dp)*(SQRT(2.0_dp - scaled_x)**(3.0_dp)) + g2 = g2 + (2.0_dp*SQRT(2.0_dp - scaled_x)) + g2 = g2 + LOG(ABS((SQRT(2.0_dp - scaled_x) - 1.0_dp)/(SQRT(2.0_dp - scaled_x) + 1.0_dp))) + else + g2 = 0.0_dp + end if + band_imfp(n_eigen, N_spin, N_k) = bohr2ang*(4.0_dp*pi/3.0_dp)*(scaled_x/(g1 - g2))*(SQRT(2.0_dp*scale_factor/H2eV)) + ! write (stdout, *) "scaled_x", scaled_x, "g1", g1, "g2", g2, band_imfp(n_eigen, N_spin, N_k) + end do + end do + end do + write (stdout, '(1x,a78)') '+------------------ IMFP Values from Energy Dependent Curve -----------------+' + write (stdout, *) 'min', minval(band_imfp), 'max', maxval(band_imfp) + ! set atom imfp to curve minimum (~2.5 Angstrom) to get + ! "estimate value" during bulk slab printing + atom_imfp = 2.50_dp + end if + + if ((index(photo_imfp_model, 'const') .gt. 0) .or. (index(photo_imfp_model, 'layers') .gt. 0)) then + do atom = 1, max_atoms + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + do gdx = 1, photo_gkmax + ! is the emission possible? + if (cos(theta_internal(gdx, n_eigen, N_spin, N_k)*deg_to_rad) .gt. tolerance) then + ! The electron's kinetic energy inside the material is higher, than after the emission + ! through the surface. It follows an angle closer to normal direction and one has to + ! use the internal theta angle here. + exponent = (new_atom_coordinates(3, atom_order(atom))/ & + cos(theta_internal(gdx, n_eigen, N_spin, N_k)*deg_to_rad))/atom_imfp(atom) + if (exponent .gt. -575.0_dp) then + electron_esc(gdx, n_eigen, N_spin, N_k, atom) = exp(exponent) + else + electron_esc(gdx, n_eigen, N_spin, N_k, atom) = 0.0_dp + end if + end if + end do + end do + end do + end do + end do + else if ((index(photo_imfp_model, 'cu_curve') .gt. 0)) then + do atom = 1, max_atoms + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + do gdx = 1, photo_gkmax + ! is the emission possible? + if (cos(theta_internal(gdx, n_eigen, N_spin, N_k)*deg_to_rad) .gt. tolerance) then + ! The electron's kinetic energy inside the material is higher, than after the emission + ! through the surface. It follows an angle closer to normal direction and one has to + ! use the internal theta angle here. + ! For the curve a band dependent IMFP value is calculated, not a layer + ! dependent one. + exponent = (new_atom_coordinates(3, atom_order(atom))/ & + cos(theta_internal(gdx, n_eigen, N_spin, N_k)*deg_to_rad))/band_imfp(n_eigen, N_spin, N_k) + if ((exponent .gt. -575.0_dp) .and. (exponent .lt. 575.0_dp)) then + electron_esc(gdx, n_eigen, N_spin, N_k, atom) = exp(exponent) + else if (exponent .gt. -575.0_dp) then + electron_esc(gdx, n_eigen, N_spin, N_k, atom) = 1.0_dp + end if + end if + end do + end do + end do + end do + end do + end if + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a40,19x,f11.3,a8)') '+ Time to calculate Photoemission Escape', time1 - time0, ' (sec) +' + end if + end subroutine calc_electron_esc + + subroutine bulk_emission + !*******======================================================================= + ! This subroutine calculates the product of the electron escape probability and + ! the light intensity for the bulk approximation slab. The emission probability + ! is calculated for the angle dependent propagation length versus the IMFP + ! dependent scattering probability. + ! orig. Victor Chang and Bruno Camino + ! parts rewritten Felix Mildner, after Mar 2023 + !=============================================================================== + use od_constants, only: dp, deg_to_rad + use od_electronic, only: nbands, nspins + use od_cell, only: num_kpoints_on_node + use od_comms, only: my_node_id, on_root, comms_reduce, comms_bcast + use od_parameters, only: photo_imfp_value, photo_imfp_model, photo_bulk_cutoff, iprint + use od_io, only: io_error, io_time, stdout + implicit none + real(kind=dp), dimension(:), allocatable :: bulk_light_tmp + integer :: N_k, N_spin, n_eigen, i, num_layers, ierr, gdx + real(kind=dp) :: exponent, time0, time1, band_imfp_max + + time0 = io_time() + if (index(photo_imfp_model, 'layers') .gt. 0) then + num_layers = int((atom_imfp(max_atoms)*photo_bulk_cutoff)/box_heights(num_boxes)) + else if (index(photo_imfp_model, 'const') .gt. 0) then + num_layers = int((photo_imfp_value(1)*photo_bulk_cutoff)/box_heights(num_boxes)) + else if (index(photo_imfp_model, 'cu_curve') .gt. 0) then + ! Calculate the emission probability for at most 1000 layers, + ! since the propagation IMFPs for low energy electrons can be + ! quite large in the curve case. + band_imfp_max = maxval(band_imfp) + call comms_reduce(band_imfp_max, 1, 'MAX') + call comms_bcast(band_imfp_max, 1) + num_layers = min(1000, int((band_imfp_max*photo_bulk_cutoff)/box_heights(num_boxes))) + end if + + allocate (bulk_light_tmp(num_layers), stat=ierr) + if (ierr /= 0) call io_error('Error: bulk_emission - allocation of bulk_light_tmp failed') + bulk_light_tmp = 0.0_dp + + bulk_light_tmp(1) = I_layer(box_atom(max_atoms), current_photo_energy_index)* & + exp(-(absorp_photo(box_atom(max_atoms), current_photo_energy_index)*box_heights(num_boxes)*1E-10)) + do i = 2, num_layers + bulk_light_tmp(i) = bulk_light_tmp(i - 1)* & + exp(-(absorp_photo(box_atom(max_atoms), current_photo_energy_index)*i*box_heights(num_boxes)*1E-10)) + end do + + if ((index(photo_imfp_model, 'layers') .gt. 0) .or. (index(photo_imfp_model, 'const') .gt. 0)) then + do i = 1, num_layers + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + do gdx = 1, photo_gkmax + if (cos(theta_internal(gdx, n_eigen, N_spin, N_k)*deg_to_rad) .gt. 0.0_dp) then + exponent = (new_atom_coordinates(3, atom_order(max_atoms)) - i*box_heights(num_boxes)/ & + cos(theta_internal(gdx, n_eigen, N_spin, N_k)*deg_to_rad))/atom_imfp(max_atoms) + ! This makes sure, that exp(exponent) does not underflow the dp fp value. + ! As exp(-230) is ~1E-100, this should be more than enough precision. + if (exponent .gt. -230.0_dp) then + electron_esc(gdx, n_eigen, N_spin, N_k, max_atoms + 1) = & + electron_esc(gdx, n_eigen, N_spin, N_k, max_atoms + 1) + exp(exponent)*bulk_light_tmp(i) + end if + end if + end do + end do + end do + end do + end do + else if (index(photo_imfp_model, 'cu_curve') .gt. 0) then + do i = 1, num_layers + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + do gdx = 1, photo_gkmax + if (cos(theta_internal(gdx, n_eigen, N_spin, N_k)*deg_to_rad) .gt. 0.0_dp) then + exponent = (new_atom_coordinates(3, atom_order(max_atoms)) - i*box_heights(num_boxes)/ & + cos(theta_internal(gdx, n_eigen, N_spin, N_k)*deg_to_rad))/band_imfp(n_eigen, N_spin, N_k) + ! This makes sure, that exp(exponent) does not underflow the dp fp value. + ! As exp(-230) is ~1E-100, this should be more than enough precision. + if (exponent .gt. -230.0_dp) then + electron_esc(gdx, n_eigen, N_spin, N_k, max_atoms + 1) = & + electron_esc(gdx, n_eigen, N_spin, N_k, max_atoms + 1) + exp(exponent)*bulk_light_tmp(i) + end if + end if + end do + end do + end do + end do + end do + end if + + if (on_root) then + ! write out the bulk properties + write (stdout, '(1x,a78)') '+---------------------- Bulk Approximation Slab Info ------------------------+' + ! write out num_layers + write (stdout, '(1x,a1,5x,a18,1x,a1,1x,I5,45x,a1)') '|', 'Number Bulk layers', '=', num_layers, '|' + ! write out the total volume + volume per layer + write (stdout, '(1x,a1,5x,a14,5x,a1,1x,F10.4,40x,a1)') '|', 'Vol. per layer', '=', box_volumes(num_boxes), '|' + write (stdout, '(1x,a1,5x,a12,7x,a1,1x,F10.4,40x,a1)') '|', 'Total Volume', '=', num_layers*box_volumes(num_boxes), '|' + write (stdout, '(1x,a78)') '+---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+' + ! write out bulk_light_tmp + if (num_layers .lt. 6) then + do i = 1, num_layers + exponent = (new_atom_coordinates(3, atom_order(max_atoms)) - i*box_heights(num_boxes))/atom_imfp(max_atoms) + ! This makes sure, that exp(exponent) does not underflow the dp fp value. + ! As exp(-230) is ~1E-100, this should be more than enough precision. + if (exponent .gt. -575.0_dp) then + exponent = exp(exponent) + else + exponent = 0.0_dp + end if + write (stdout, 235) '|', 'Layer # ', i, 'I_light = ', bulk_light_tmp(i), 'P_esc = ', exponent, '|' + end do + else + do i = 1, num_layers + exponent = (new_atom_coordinates(3, atom_order(max_atoms)) - i*box_heights(num_boxes))/atom_imfp(max_atoms) + ! This makes sure, that exp(exponent) does not underflow the dp fp value. + ! As exp(-230) is ~1E-100, this should be more than enough precision. + if (exponent .gt. -230.0_dp) then + exponent = exp(exponent) + else + exponent = 0.0_dp + end if + if (i .le. 3 .or. i .gt. num_layers - 3) then + write (stdout, 235) '|', 'Layer # ', i, 'I_light = ', bulk_light_tmp(i), 'P_esc = ', exponent, '|' + elseif (i .eq. 4) then + write (stdout, '(1x,a1,35x,a6,35x,a1)') '|', '......', '|' + end if + end do + end if ! If statement printing of slab light intensities formatting + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + end if ! If statement extra printing of slab data + + deallocate (bulk_light_tmp, stat=ierr) + if (ierr /= 0) call io_error('Error: bulk_emission - failed to deallocate bulk_light_tmp') + + deallocate (new_atom_coordinates, stat=ierr) + if (ierr /= 0) call io_error('Error: bulk_emission - failed to deallocate new_atom_coordinates') + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a38,21x,f11.3,a8)') '+ Time to calculate Bulk Photoemission', time1 - time0, ' (sec) +' + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + end if + +235 format(1x, a1, 5x, a8, I3, 5x, a10, E13.6E2, 2x, a8, E13.6E2, 9x, a1) + end subroutine bulk_emission + + subroutine calc_ds_like_model + !*=============================================================================== + ! This subroutine calculates the QE and MTE using a simplified model following a + ! Dowell-Schmerge like Model by Saha et al. + ! This is an approximation of their model, as the contributions are taken from + ! individual bands, rather than the total DOS of the cell. + ! Felix Mildner, May 2024 + !=============================================================================== + use od_cell, only: num_kpoints_on_node, kpoint_weight + use od_electronic, only: nbands, nspins, band_energy, efermi, electrons_per_state, elec_read_band_gradient, & + elec_read_band_curvature + use od_comms, only: my_node_id, on_root, num_nodes, comms_send, comms_recv, comms_bcast + use od_parameters, only: photo_temperature, devel_flag, iprint, num_exclude_bands, & + exclude_bands, photo_model, fixed, adaptive, linear + use od_dos_utils, only: dos_adaptive, dos_fixed, dos_linear, doslin_sub_cell_corners, dos_utils_calculate, dos_E => E + use od_algorithms, only: gaussian + use od_io, only: stdout, io_error, io_file_unit, io_time, seedname, io_date + use od_jdos_utils, only: jdos_utils_calculate, jdos_energy_scale => setup_energy_scale + use od_constants, only: pi, kB, inv_sqrt_two_pi + implicit none + real(kind=dp), allocatable, dimension(:, :, :, :) :: delta_temp + real(kind=dp), allocatable, dimension(:, :, :) :: fermi_dirac + real(kind=dp), allocatable, dimension(:) :: fd + real(kind=dp), allocatable, dimension(:) :: dos_temp + real(kind=dp), allocatable, dimension(:) :: qe_k_temp + real(kind=dp) :: argument, time0, time1, final_fd, initial_fd, excess_energy, delta_e, diff, & + initial_dos, final_dos, temp_value + integer :: N_k, N_spin, n_eigen, n_eigen_final, ierr, i, qe_unit, token, inode, N_E, delta_index_photon, index_e + character(len=10) :: char_e + character(len=99) :: filename + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + + time0 = io_time() + + if (.not. allocated(qe_tsm)) then + allocate (qe_tsm(nbands, nbands, nspins, num_kpoints_on_node(my_node_id), 5), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_ds_like_model - allocation of qe_tsm failed') + end if + qe_tsm = 0.0_dp + + if (.not. allocated(fermi_dirac)) then + allocate (fermi_dirac(nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_ds_like_model - allocation of fermi_dirac failed') + end if + fermi_dirac = 0.0_dp + + call photo_calculate_delta(delta_temp, .false.) + + if (iprint .gt. 1 .and. on_root) then + write (stdout, '(1x,a78)') '+-------------------------- Calculating DS Like QE --------------------------+' + end if + + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + argument = (band_energy(n_eigen, N_spin, N_k) - efermi)/(kB*photo_temperature) + ! This is a bit of an arbitrary condition, but exp(+-230) ~ 1E(+-100) + ! so this cutoff condition saves us from running into arithmetic + ! issues when computing fermi_dirac due to possible under/over-flow. + if (argument .gt. 230.0_dp) then + fermi_dirac(n_eigen, N_spin, N_k) = 0.0_dp + elseif (argument .lt. -230.0_dp) then + fermi_dirac(n_eigen, N_spin, N_k) = 1.0_dp + else + fermi_dirac(n_eigen, N_spin, N_k) = 1.0_dp/(exp(argument) + 1.0_dp) + end if + end do + end do + end do + + call jdos_energy_scale(E) + i = 0 + if (on_root) write (stdout, *) '*** Calculating a simplified Dowell Schmerge like model for PE ***' + + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen_final = min_index_unocc(N_spin, N_k), nbands + if (num_exclude_bands .gt. 1) then + if (any(exclude_bands == n_eigen_final)) then + cycle + end if + end if + excess_energy = band_energy(n_eigen_final, N_spin, N_k) - evacuum_eff + excess_energy = max(excess_energy, 0.0_dp) + final_fd = 1 - fermi_dirac(n_eigen_final, N_spin, N_k) + do n_eigen = 1, n_eigen_final - 1 + initial_fd = fermi_dirac(n_eigen, N_spin, N_k) + ! Calculating the QE denominator + qe_tsm(n_eigen, n_eigen_final, N_spin, N_k, 1) = delta_temp(n_eigen, n_eigen_final, N_spin, N_k)* & + electrons_per_state*kpoint_weight(N_k)* & + final_fd*initial_fd + ! Calculating the QE numerator and MTE denominator + qe_tsm(n_eigen, n_eigen_final, N_spin, N_k, 2) = delta_temp(n_eigen, n_eigen_final, N_spin, N_k)* & + electrons_per_state*kpoint_weight(N_k)* & + final_fd*initial_fd*excess_energy + ! Calculating the MTE numerator + qe_tsm(n_eigen, n_eigen_final, N_spin, N_k, 3) = delta_temp(n_eigen, n_eigen_final, N_spin, N_k)* & + electrons_per_state*kpoint_weight(N_k)* & + final_fd*initial_fd*excess_energy**2 + end do + end do + end do + end do + call dos_utils_calculate() + allocate (dos_temp(size(dos_E)), stat=ierr) + if (fixed) then + dos_temp = sum(dos_fixed, dim=2) + end if + if (adaptive) then + dos_temp = sum(dos_adaptive, dim=2) + end if + if (linear) then + dos_temp = sum(dos_linear, dim=2) + end if + ! get the + allocate (fd(size(dos_E)), stat=ierr) + delta_e = dos_E(2) - dos_E(1) + write (stdout, *) 'delta_e', delta_e + diff = 1.0E6_dp + do N_e = 1, size(dos_E) + if (abs(dos_E(N_e) - work_function_eff + temp_photon_energy - efermi) .lt. diff) then + diff = abs(dos_E(N_e) - work_function_eff + temp_photon_energy - efermi) + index_e = N_e + end if + argument = (dos_E(N_e) - efermi)/(kB*photo_temperature) + if (argument .gt. 230.0_dp) then + fd(N_e) = 0.0_dp + elseif (argument .lt. -230.0_dp) then + fd(N_e) = 1.0_dp + else + fd(N_e) = 1.0_dp/(exp(argument) + 1.0_dp) + end if + end do + delta_index_photon = int(temp_photon_energy/delta_e) + write (stdout, *) 'delta_index_photon', delta_index_photon + initial_fd = fd(index_e) + do while ((initial_fd .gt. 1.0E-50_dp) .or. ((index_e + delta_index_photon) .lt. (size(dos_E) - delta_index_photon - 2))) + initial_fd = fd(index_e) + final_fd = 1 - fd(index_e + delta_index_photon) + initial_dos = dos_temp(index_e) + final_dos = dos_temp(index_e + delta_index_photon) + excess_energy = dos_E(index_e + delta_index_photon) - work_function_eff - efermi + temp_value = initial_dos*initial_fd*final_dos*final_fd*excess_energy + qe_tsm(1, 1, 1, 1, 4) = qe_tsm(1, 1, 1, 1, 4) + temp_value*excess_energy + qe_tsm(1, 1, 1, 1, 5) = qe_tsm(1, 1, 1, 1, 5) + temp_value + index_e = index_e + 1 + end do + + if (allocated(delta_temp)) then + deallocate (delta_temp, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_ds_like_model - failed to deallocate delta_temp') + end if + + if (allocated(fermi_dirac)) then + deallocate (fermi_dirac, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_ds_like_model - failed to deallocate fermi_dirac') + end if + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + write (stdout, '(1x,a41,18x,f11.3,a8)') '+ Time to calculate DS like Photoemission', time1 - time0, ' (sec) +' + end if + + if (index(devel_flag, 'print_kpt_qe_data') .gt. 0) then + if (on_root) then + qe_unit = io_file_unit() + write (char_e, '(F7.3)') temp_photon_energy + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_k_point_QE.dat' + write (stdout, *) 'opening file' + open (unit=qe_unit, action='write', file=filename) + write (qe_unit, *) '# The k point dependent QE values' + call io_date(cdate, ctime) + write (qe_unit, *) '## OptaDOS Photoemission: Printing QE K point Data on ', cdate, ' at ', ctime + end if + + allocate (qe_k_temp(num_kpoints_on_node(0)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_ds_like_model - failed to allocate qe_k_temp on root') + token = -1 + + ! allocate and sum the 3step qe matrix on non-root + if (.not. on_root) then + do N_k = 1, num_kpoints_on_node(my_node_id) + qe_k_temp(N_k) = sum(qe_tsm(:, :, :, N_k, :)) + end do + ! - wait for the token + call comms_recv(token, 1, 0) + ! - send the respective qe_matrix for that node + call comms_send(qe_k_temp(1), num_kpoints_on_node(my_node_id), 0) + ! - send token back to root node + call comms_send(token, 1, 0) + end if + + if (on_root) then + do inode = 1, num_nodes - 1 + ! - send to the token to notes in turn + call comms_send(token, 1, inode) + ! - receive the qe_matrix from the other notes and write it to the file + call comms_recv(qe_k_temp(1), num_kpoints_on_node(inode), inode) + ! write out the qe_matrix to the file + do N_k = 1, num_kpoints_on_node(inode) + write (qe_unit, *) qe_k_temp(N_k) + end do + ! - receive the token from a node + call comms_recv(token, 1, inode) + end do + ! - write root qe_matrix elements + do N_k = 1, num_kpoints_on_node(my_node_id) + write (qe_unit, *) sum(qe_tsm(:, :, :, N_k, :)) + end do + close (unit=qe_unit) + end if + deallocate (qe_k_temp, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_ds_like_model - failed to deallocate qe_k_temp') + end if + deallocate (dos_temp, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_ds_like_model - failed to deallocate dos_temp') + deallocate (fd, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_ds_like_model - failed to deallocate fd') + + end subroutine calc_ds_like_model + + !=============================================================================== + subroutine calc_three_step_model + !*=============================================================================== + ! This subroutine calculates the QE using the three step model. + ! Victor Chang, 7th February 2020 + ! edited by Felix Mildner, after 03/2023 + !=============================================================================== + use od_cell, only: num_kpoints_on_node, kpoint_weight + use od_electronic, only: nbands, nspins, band_energy, efermi, electrons_per_state, elec_read_band_gradient, & + elec_read_band_curvature, transmit_prob, elec_read_transmit_prob + use od_comms, only: my_node_id, on_root, comms_send, comms_recv, comms_bcast + use od_parameters, only: scissor_op, photo_temperature, devel_flag, photo_energy_sweep, iprint, & + photo_output, photo_use_tmprob + use od_dos_utils, only: doslin, doslin_sub_cell_corners + use od_algorithms, only: gaussian + use od_io, only: stdout, io_error, io_file_unit, io_time, io_date + use od_jdos_utils, only: jdos_utils_calculate + use od_constants, only: pi, kB, inv_sqrt_two_pi + implicit none + real(kind=dp), allocatable, dimension(:, :, :, :) :: delta_temp + real(kind=dp), allocatable, dimension(:, :, :) :: fermi_dirac + real(kind=dp), allocatable, dimension(:, :, :, :) :: emission_gauss + real(kind=dp) :: width, norm_vac, qe_factor, argument, efinal_temp, e_normal, conduction_band, & + time0, time1, final_fd, temp_contribution, gk_factor, te_gk_factor + integer :: N_k, N_spin, n_eigen, n_eigen_init, n_eigen_final, atom, ierr, gdx + + width = kB*photo_temperature + qe_factor = 1.0_dp/(cell_area) + norm_vac = inv_sqrt_two_pi/width + + time0 = io_time() + ! If no electric field is applied for the run, this has not yet been allocated, + ! so we do that now and set it to 0 as not to affect the values. + if (.not. allocated(field_emission)) then + allocate (field_emission(nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_three_step_model - allocation of field_emission failed') + field_emission = 0.0_dp + end if + + if (.not. allocated(qe_tsm)) then + allocate (qe_tsm(nbands, nbands, nspins, num_kpoints_on_node(my_node_id), max_atoms + 1), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_three_step_model - allocation of qe_tsm failed') + end if + qe_tsm = 0.0_dp + + if (.not. allocated(te_tsm)) then + allocate (te_tsm(nbands, nspins, num_kpoints_on_node(my_node_id), max_atoms + 1), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_three_step_model - allocation of te_tsm failed') + end if + te_tsm = 0.0_dp + + if (.not. allocated(fermi_dirac)) then + allocate (fermi_dirac(nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_three_step_model - allocation of fermi_dirac failed') + end if + fermi_dirac = 0.0_dp + + if (.not. allocated(emission_gauss)) then + allocate (emission_gauss(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_three_step_model - allocation of emission_gauss failed') + end if + emission_gauss = 0.0_dp + + ! Do we use the classical approximation of the emission probability out of the + ! surface using the transmission coefficient calculated based on PWs propagating + ! out of the surface? See S. Huefner, Photoelectron Spectroscopy, + ! Springer Berlin, Heidelberg, Third, 2003, Equation (6.11) + if (photo_use_tmprob) then + call elec_read_transmit_prob() + else + if (.not. allocated(transmit_prob)) then + allocate (transmit_prob(nbands, nspins, num_kpoints_on_node(my_node_id))) + if (ierr /= 0) call io_error('Error: calc_three_step_model - allocation of transmit_prob failed') + end if + transmit_prob = 1.0_dp + end if + + if (index(devel_flag, 'print_qe_constituents') .gt. 0 .and. on_root .and. .not. photo_energy_sweep) then + write (stdout, '(1x,a78)') '+----------------- Printing Matrix Weights in 3Step Function ----------------+' + write (stdout, '(5(1x,I4))') shape(photo_matrix_weights) + write (stdout, '(5(1x,I4))') nbands, nbands, nspins, num_kpoints_on_node(my_node_id), N_geom + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + write (stdout, '(99999(es15.8))') ((photo_matrix_weights(n_eigen_init, n_eigen_final, N_spin, N_k), & + n_eigen_final=1, nbands), n_eigen_init=1, nbands) + end do + end do + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + end if + + if (iprint .gt. 1 .and. on_root) then + write (stdout, '(1x,a78)') '+--------------------------- Calculating 3Step QE ---------------------------+' + end if + + ! TODO : Write an extra function, which writes all the values to an external file + ! if (index(devel_flag, 'print_qe_formula_values') .gt. 0 .and. on_root .and. .not. photo_energy_sweep) & + ! then + ! i = 16 ! Defines the number of columns printed in the loop - needed for reshaping the data array during postprocessing + ! write (stdout, '(1x,a78)') '+------------ Printing list of values going into 3step QE Values ------------+' + ! write (stdout, '(16(1x,a17))') 'calced_qe_value', 'initial_state_energy', 'final_state_energy', 'spectral_func', & + ! 'photo_matrix_weights', & + ! 'delta_temp', 'electron_esc', 'kpoint_weight', 'I_layer', 'emisison_gauss', 'transverse_gauss', 'vacuum_gauss', & + ! 'fermi_dirac','final_fd', 'pdos_weights_atoms', 'pdos_weights_k_band' + ! write (stdout, '(1x,a11,6(1x,I4))') 'Array Shape', max_atoms, nbands, nbands, nspins, num_kpoints_on_node(my_node_id), i + ! end if + + ! Preparing the fermi dirac occupations and gaussian broadened emission + ! Heaviside step function for the emission probability + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + conduction_band = 0.0_dp + if (n_eigen .ge. min_index_unocc(N_spin, N_k)) conduction_band = 1.0_dp + argument = (band_energy(n_eigen, N_spin, N_k) + (scissor_op*conduction_band) - efermi)/(kB*photo_temperature) + ! This is a bit of an arbitrary condition, but exp(+-230) ~ 1E(+-100) + ! so this cutoff condition saves us from running into arithmetic + ! issues when computing fermi_dirac due to possible under/over-flow. + if (argument .gt. 230.0_dp) then + fermi_dirac(n_eigen, N_spin, N_k) = 0.0_dp + elseif (argument .lt. -230.0_dp) then + fermi_dirac(n_eigen, N_spin, N_k) = 1.0_dp + else + fermi_dirac(n_eigen, N_spin, N_k) = 1.0_dp/(exp(argument) + 1.0_dp) + end if + + ! Calculate the final state energy + efinal_temp = band_energy(n_eigen, N_spin, N_k) + (scissor_op*conduction_band) + temp_photon_energy + do gdx = 1, photo_gkmax + ! is the energy along the normal .gt. 0? + ! Include now the vacuum level and transverse energy to get the final energy along normal + ! evacuum_eff = efermi + work_function_eff + e_normal = efinal_temp - evacuum_eff - E_transverse(gdx, n_eigen, N_spin, N_k) + if (e_normal .gt. 0.0_dp) then + emission_gauss(gdx, n_eigen, N_spin, N_k) = 1.0_dp + else + emission_gauss(gdx, n_eigen, N_spin, N_k) = gaussian(e_normal, width, 0.0_dp)/norm_vac + end if + end do + end do + end do + end do + + ! calculating the QE and transverse energy for all explicit layers + call photo_calculate_delta(delta_temp, .false.) + do atom = 1, max_atoms + if (iprint .gt. 2 .and. on_root) then + write (stdout, '(1x,a1,a38,i4,a3,i4,1x,16x,a11)') ',', & + "Calculating atom ", atom, " of", max_atoms, ".lt.-- QE-3S |" + call flush(stdout) + end if + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen_final = min_index_unocc(N_spin, N_k), nbands + final_fd = 1 - fermi_dirac(n_eigen_final, N_spin, N_k) + do n_eigen_init = 1, n_eigen_final - 1 + ! do most of the calculation + temp_contribution = (qe_factor*photo_matrix_weights(n_eigen_init, n_eigen_final, N_spin, N_k) & + *delta_temp(n_eigen_init, n_eigen_final, N_spin, N_k)*transmit_prob(n_eigen_final, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k)*(I_layer(box_atom(atom), current_photo_energy_index)) & + *fermi_dirac(n_eigen_init, N_spin, N_k)*final_fd & + *(pdos_weights_atoms(n_eigen_init, N_spin, N_k, atom_order(atom)) & + /pdos_weights_k_band(n_eigen_init, N_spin, N_k))) & + *(1.0_dp + field_emission(n_eigen_final, N_spin, N_k)) + do gdx = 1, photo_gkmax + ! do the gkgrid_dependent part + gk_factor = gkgrid_weight(gdx, n_eigen_init, N_spin, N_k) & + *electron_esc(gdx, n_eigen_init, N_spin, N_k, atom) & + *emission_gauss(gdx, n_eigen_init, N_spin, N_k) + te_gk_factor = gk_factor*E_transverse(gdx, n_eigen_init, N_spin, N_k) + qe_tsm(n_eigen_init, n_eigen_final, N_spin, N_k, atom) = qe_tsm(n_eigen_init, n_eigen_final, N_spin, N_k, atom) & + + temp_contribution*gk_factor + te_tsm(n_eigen_init, N_spin, N_k, atom) = te_tsm(n_eigen_init, N_spin, N_k, atom) & + + temp_contribution*te_gk_factor + + ! if (index(devel_flag, 'print_qe_formula_values') .gt. 0 .and. on_root) then + ! write (stdout, '(6(1x,I4))') gdx,n_eigen, n_eigen_final, N_spin, N_k, atom + ! write (stdout, '(14(1x,E17.9E3))') qe_tsm(n_eigen, n_eigen_final, N_spin, N_k, atom),& + ! band_energy(n_eigen, N_spin, N_k), band_energy(n_eigen_final, N_spin, N_k),& + ! gkgrid_weight(gdx, n_eigen_init, N_spin, N_k), matrix_weights(n_eigen, n_eigen_final, N_k, N_spin, 1), & + ! delta_temp(n_eigen, n_eigen_final, N_spin, N_k), electron_esc(gdx, n_eigen_final, N_spin, N_k, atom), & + ! kpoint_weight(N_k), I_layer(box_atom(atom), current_photo_energy_index), & + ! emission_gauss(gdx, n_eigen_init, N_spin, N_k), fermi_dirac(n_eigen_init, N_spin, N_k), final_fd,& + ! pdos_weights_atoms(n_eigen, N_spin, N_k, atom_order(atom)), pdos_weights_k_band(n_eigen, N_spin, N_k) + ! end if + end do + end do + end do + end do + end do + end do + + ! Calculate the QE and Transverse Energy contributions from the bulk slab approximation + call photo_calculate_delta(delta_temp, .true.) + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen_final = min_index_unocc(N_spin, N_k), nbands + final_fd = 1 - fermi_dirac(n_eigen_final, N_spin, N_k) + do n_eigen_init = 1, n_eigen_final - 1 + temp_contribution = & + (qe_factor*photo_matrix_weights(n_eigen_init, n_eigen_final, N_spin, N_k) & + *delta_temp(n_eigen_init, n_eigen_final, N_spin, N_k) & + *transmit_prob(n_eigen_final, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k) & + *fermi_dirac(n_eigen_init, N_spin, N_k)*final_fd & + *(pdos_weights_atoms(n_eigen_init, N_spin, N_k, atom_order(max_atoms)) & + /pdos_weights_k_band(n_eigen_init, N_spin, N_k))) & + *(1.0_dp + field_emission(n_eigen_init, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = gkgrid_weight(gdx, n_eigen_init, N_spin, N_k) & + *emission_gauss(gdx, n_eigen_init, N_spin, N_k) & + *electron_esc(gdx, n_eigen_final, N_spin, N_k, max_atoms + 1) + te_gk_factor = gk_factor*E_transverse(gdx, n_eigen_init, N_spin, N_k) + qe_tsm(n_eigen_init, n_eigen_final, N_spin, N_k, max_atoms + 1) = & + qe_tsm(n_eigen_init, n_eigen_final, N_spin, N_k, max_atoms + 1) + temp_contribution*gk_factor + te_tsm(n_eigen_init, N_spin, N_k, max_atoms + 1) = te_tsm(n_eigen_init, N_spin, N_k, max_atoms + 1) & + + temp_contribution*te_gk_factor + end do + end do + end do + end do + end do + + ! if (index(devel_flag, 'print_qe_formula_values') .gt. 0 .and. on_root) then + ! write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + ! end if + + if (allocated(delta_temp)) then + deallocate (delta_temp, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_three_step_model - failed to deallocate delta_temp') + end if + + if (allocated(fermi_dirac)) then + deallocate (fermi_dirac, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_three_step_model - failed to deallocate fermi_dirac') + end if + + if (allocated(emission_gauss)) then + deallocate (emission_gauss, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_three_step_model - failed to deallocate emission_gauss') + end if + + if (allocated(transmit_prob) .and. index(photo_output, 'off') .gt. 0) then + deallocate (transmit_prob, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_three_step_model - failed to deallocate transmit_prob') + end if + + if (allocated(gkgrid_weight) .and. index(photo_output, 'off') .gt. 0) then + deallocate (gkgrid_weight, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_three_step_model - failed to deallocate gkgrid_weight') + end if + + if (index(devel_flag, 'print_kpt_qe_data') .gt. 0) call print_3step_kpt_qe + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + write (stdout, '(1x,a39,20x,f11.3,a8)') '+ Time to calculate 3step Photoemission', time1 - time0, ' (sec) +' + end if + end subroutine calc_three_step_model + + subroutine print_3step_kpt_qe + use od_cell, only: num_kpoints_on_node + use od_comms, only: my_node_id, on_root, num_nodes, comms_send, comms_recv, comms_bcast + use od_io, only: stdout, io_error, io_file_unit, seedname, io_date + use od_parameters, only: photo_model + implicit none + real(kind=dp), allocatable, dimension(:) :: qe_k_temp + integer :: N_k, ierr, qe_unit, token, inode + character(len=10) :: char_e + character(len=99) :: filename + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + + if (on_root) then + qe_unit = io_file_unit() + write (char_e, '(F7.3)') temp_photon_energy + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_k_point_QE.dat' + write (stdout, *) 'opening file' + open (unit=qe_unit, action='write', file=filename) + write (qe_unit, *) '## The k point dependent QE values' + call io_date(cdate, ctime) + write (qe_unit, *) '## OptaDOS Photoemission: Printing QE K point Data on ', cdate, ' at ', ctime + end if + + allocate (qe_k_temp(num_kpoints_on_node(0)), stat=ierr) + if (ierr /= 0) call io_error('Error: print_3step_kpt_qe - failed to allocate qe_k_temp on root') + token = -1 + + ! allocate and sum the 3step qe matrix on non-root + if (.not. on_root) then + do N_k = 1, num_kpoints_on_node(my_node_id) + qe_k_temp(N_k) = sum(qe_tsm(:, :, :, N_k, :)) + end do + ! - wait for the token + call comms_recv(token, 1, 0) + ! - send the respective qe_matrix for that node + call comms_send(qe_k_temp(1), num_kpoints_on_node(my_node_id), 0) + ! - send token back to root node + call comms_send(token, 1, 0) + end if + + if (on_root) then + do inode = 1, num_nodes - 1 + ! - send to the token to notes in turn + call comms_send(token, 1, inode) + ! write(stdout, *) 'sent token to node and receiving data from', inode + call comms_recv(qe_k_temp(1), num_kpoints_on_node(inode), inode) + ! write out the qe_matrix to the file + do N_k = 1, num_kpoints_on_node(inode) + write (qe_unit, *) qe_k_temp(N_k) + end do + ! - receive the token from a node + call comms_recv(token, 1, inode) + end do + ! - write root qe_matrix elements + do N_k = 1, num_kpoints_on_node(my_node_id) + write (qe_unit, *) sum(qe_tsm(:, :, :, N_k, :)) + end do + close (unit=qe_unit) + end if + deallocate (qe_k_temp, stat=ierr) + if (ierr /= 0) call io_error('Error: print_3step_kpt_qe - failed to deallocate qe_k_temp') + end subroutine print_3step_kpt_qe + + !=============================================================================== + subroutine photo_calculate_delta(delta_temp, calculate_bulk) + !*=============================================================================== + ! Wrapper around the delta function subroutine to pass correct arguments + ! Victor Chang, 7th February 2020 + ! edited by Felix Mildner, after March 2023 + !=============================================================================== + use od_parameters, only: linear, fixed, adaptive, quad, iprint + use od_electronic, only: elec_read_band_gradient, band_gradient, efermi_set + use od_comms, only: on_root + use od_io, only: stdout, io_error, io_time + ! use od_cell, only: cell_volume + use od_dos_utils, only: dos_utils_set_efermi + use od_jdos_utils, only: setup_energy_scale, jdos_deallocate + + implicit none + + real(kind=dp) :: time0, time1 + integer :: ierr + + logical, intent(in) :: calculate_bulk + real(kind=dp), intent(out), allocatable, optional :: delta_temp(:, :, :, :) !I've added this + + if (iprint .gt. 1 .and. on_root) then + write (stdout, '(1x,a78)') '+---------------------- Calculate JDOS DELTA FUNCTION -----------------------+' + end if + + !------------------------------------------------------------------------------- + ! R E A D B A N D G R A D I E N T S + ! If we're using one of the more accurate roadening schemes we also need to read in the + ! band gradients too + if (quad .or. linear .or. adaptive) then + if (.not. allocated(band_gradient)) call elec_read_band_gradient + end if + !------------------------------------------------------------------------------- + if (iprint .gt. 1 .and. on_root) then + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + end if + if (.not. efermi_set) call dos_utils_set_efermi + + time0 = io_time() + + call setup_energy_scale(E) + ! if (index(devel_flag, 'old_delta') .gt. 0) then + ! if (fixed) then + ! if (calculate_bulk) then + ! call calculate_delta('f', delta_temp, .true.) + ! else + ! call calculate_delta('f', delta_temp, .false.) + ! end if + ! end if + ! if (adaptive) then + ! if (calculate_bulk) then + ! call calculate_delta('a', delta_temp, .true.) + ! else + ! call calculate_delta('a', delta_temp, .false.) + ! end if + ! end if + ! if (linear) then + ! if (calculate_bulk) then + ! call calculate_delta('l', delta_temp, .true.) + ! else + ! call calculate_delta('l', delta_temp, .false.) + ! end if + ! end if + ! else + if (fixed) then + if (calculate_bulk) then + call calculate_delta('f', delta_temp, .true.) + else + call calculate_delta('f', delta_temp, .false.) + end if + end if + if (adaptive) then + if (calculate_bulk) then + call calculate_delta('a', delta_temp, .true.) + else + call calculate_delta('a', delta_temp, .false.) + end if + end if + if (linear) then + if (calculate_bulk) then + call calculate_delta('l', delta_temp, .true.) + else + call calculate_delta('l', delta_temp, .false.) + end if + end if + ! end if + + if (quad) then + call io_error("quadratic broadening not implemented") + end if + + call jdos_deallocate + + if (allocated(E)) then + deallocate (E, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_calculate_delta - failed to deallocate E') + end if + + if (allocated(band_gradient) .and. current_photo_energy_index .eq. number_energies) then + deallocate (band_gradient, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_calculate_delta - failed to deallocate band_gradient') + end if + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a34,25x,f11.3,1x,a7)') '+ Time to calculate Delta Function', time1 - time0, '(sec) +' + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + end if + end subroutine photo_calculate_delta + + ! subroutine calculate_delta(delta_type, delta_temp, calculate_bulk) + ! !*=============================================================================== + ! ! This subroutine evaluates the delta function between the valence band + ! ! and the conduction band using the method specified in the input. + ! ! The calculate_bulk paramater controls for the correct smearing step + ! ! width calculation for either an explicit layer or a set of extrapolated + ! ! bulk like layers. + ! ! This is the old version, where only occupied bands up to the fermi energy + ! ! are considered (not exactly, what we want for the photoemission) + ! ! orig. Victor Chang, 7 February 2020 + ! ! edited by Felix Mildner, after March 2022 + ! !=============================================================================== + ! use od_comms, only: my_node_id, on_root + ! use od_cell, only: num_kpoints_on_node, kpoint_grid_dim, recip_lattice + ! use od_parameters, only: adaptive_smearing, fixed_smearing, iprint, finite_bin_correction, & + ! scissor_op, hybrid_linear_grad_tol, hybrid_linear, exclude_bands, & + ! num_exclude_bands, jdos_max_energy, photo_slab_max, photo_slab_middle + ! use od_io, only: io_error, stdout + ! use od_electronic, only: band_gradient, nbands, band_energy, nspins, efermi + ! use od_jdos_utils, only: jdos_nbins + ! use od_dos_utils, only: doslin, doslin_sub_cell_corners + ! use od_algorithms, only: gaussian + ! use od_constants, only: pi, inv_sqrt_two_pi + ! implicit none + + ! integer :: ik, is, ib, jb, i, ierr + ! real(kind=dp) :: cuml, width, adaptive_smearing_temp + ! real(kind=dp) :: grad(1:3), step(1:3), EV(0:4), sub_cell_length(1:3) + ! real(kind=dp), save :: delta_bins + + ! character(len=1), intent(in) :: delta_type + ! real(kind=dp), intent(inout), allocatable, optional :: delta_temp(:, :, :, :) + ! logical, intent(in) :: calculate_bulk + + ! logical :: linear, fixed, adaptive, force_adaptive + ! real(kind=dp) :: half_slab_height, norm_width + + ! linear = .false. + ! fixed = .false. + ! adaptive = .false. + + ! select case (delta_type) + ! case ("l") + ! linear = .true. + ! case ("a") + ! adaptive = .true. + ! case ("f") + ! fixed = .true. + ! case default + ! call io_error(" ERROR : unknown jdos_type in calculate_delta ") + ! end select + + ! width = 0.0_dp + ! delta_bins = jdos_max_energy/real(jdos_nbins - 1, dp) + ! if (photo_slab_middle .gt. 0.0_dp) then + ! half_slab_height = photo_slab_max - photo_slab_middle + ! else + ! half_slab_height = photo_slab_max - slab_middle_ref + ! end if + + ! if (linear .or. adaptive) step(:) = 1.0_dp/real(kpoint_grid_dim(:), dp)/2.0_dp + ! if (adaptive .or. hybrid_linear) then + ! do i = 1, 2 + ! sub_cell_length(i) = sqrt(recip_lattice(i, 1)**2 + recip_lattice(i, 2)**2 + recip_lattice(i, 3)**2)*step(i) + ! end do + ! if (calculate_bulk) then + ! sub_cell_length(3) = sqrt(recip_lattice(3, 1)**2 + recip_lattice(3, 1)**2 + (pi/box_heights(num_boxes))**2)*step(3) + ! else + ! sub_cell_length(3) = sqrt(recip_lattice(3, 1)**2 + recip_lattice(3, 1)**2 + (pi/half_slab_height)**2)*step(3) + ! end if + ! adaptive_smearing_temp = adaptive_smearing*sum(sub_cell_length)/3.0_dp + ! end if + + ! if (fixed) width = fixed_smearing + + ! if (.not. allocated(delta_temp)) then + ! allocate (delta_temp(nbands, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + ! if (ierr /= 0) call io_error('Error: calculate_delta - allocation of delta_temp failed') + ! end if + ! delta_temp = 0.0_dp + + ! do ik = 1, num_kpoints_on_node(my_node_id) + ! do is = 1, nspins + ! occ_states: do ib = 1, nbands + ! if (num_exclude_bands .gt. 0) then + ! if (any(exclude_bands == ib)) cycle + ! end if + ! if (band_energy(ib, is, ik) .ge. efermi) cycle occ_states + ! unocc_states: do jb = 1, nbands + ! if (band_energy(jb, is, ik) .lt. efermi) cycle unocc_states + ! if (linear .or. adaptive) grad(:) = band_gradient(jb, :, ik, is) - band_gradient(ib, :, ik, is) + + ! ! If the band is very flat linear broadening can have problems describing it. In this case, fall back to + ! ! adaptive smearing (and take advantage of FBCS if required). + ! force_adaptive = .false. + ! if (.not. fixed) then + ! if (hybrid_linear .and. (hybrid_linear_grad_tol .gt. sqrt(dot_product(grad, grad)))) force_adaptive = .true. + ! if (linear .and. .not. force_adaptive) call doslin_sub_cell_corners(grad, step, band_energy(jb, is, ik) - & + ! band_energy(ib, is, ik) + scissor_op, EV) + ! if (adaptive .or. force_adaptive) width = sqrt(dot_product(grad, grad))*adaptive_smearing_temp + ! end if + ! ! Hybrid Adaptive -- This way we don't lose weight at very flat parts of the + ! ! band. It's a kind of fudge that we wouldn't need if we had infinitely small bins. + ! if (finite_bin_correction .and. (width .lt. delta_bins)) width = delta_bins + ! norm_width = inv_sqrt_two_pi/width + + ! ! The linear method has a special way to calculate the integrated dos + ! ! we have to take account for this here. + ! if (linear .and. .not. force_adaptive) then + ! delta_temp(ib, jb, is, ik) = doslin(EV(0), EV(1), EV(2), EV(3), EV(4), E(current_energy_index), cuml) + ! else + ! delta_temp(ib, jb, is, ik) = gaussian((band_energy(jb, is, ik) - band_energy(ib, is, ik)) + scissor_op, width, & + ! E(current_energy_index)) + ! end if + + ! end do unocc_states + ! end do occ_states + ! end do + ! end do + + ! if (iprint .gt. 1 .and. on_root) then + ! write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + ! end if + + ! end subroutine calculate_delta + + subroutine calculate_delta(delta_type, delta_temp, calculate_bulk) + !*=============================================================================== + ! This subroutine evaluates the delta function between the initial band + ! and the final band using the method specified in the input. + ! The calculate_bulk paramater controls for the correct smearing step + ! width calculation for either an explicit layer or a set of extrapolated + ! bulk like layers. + ! This is an adapted version, where all the bands are taken into account, + ! which is more in line with how the 1-step model is calculated and also + ! considers bands above the fermi energy with reduced occupation. + ! orig. Victor Chang, 7 February 2020 + ! edited by Felix Mildner, after March 2022 + !=============================================================================== + use od_comms, only: my_node_id, on_root + use od_cell, only: num_kpoints_on_node, kpoint_grid_dim, recip_lattice + use od_parameters, only: adaptive_smearing, fixed_smearing, iprint, finite_bin_correction, & + scissor_op, hybrid_linear_grad_tol, hybrid_linear, exclude_bands, & + num_exclude_bands, jdos_max_energy, photo_slab_max, photo_slab_middle + use od_io, only: io_error, stdout + use od_electronic, only: band_gradient, nbands, band_energy, nspins + use od_jdos_utils, only: jdos_nbins + use od_dos_utils, only: doslin, doslin_sub_cell_corners + use od_algorithms, only: gaussian + use od_constants, only: pi, inv_sqrt_two_pi + implicit none + + integer :: ik, is, ib, jb, i, ierr + real(kind=dp) :: cuml, width, adaptive_smearing_temp + real(kind=dp) :: grad(1:3), step(1:3), EV(0:4), sub_cell_length(1:3) + real(kind=dp), save :: delta_bins + + character(len=1), intent(in) :: delta_type + real(kind=dp), intent(inout), allocatable, optional :: delta_temp(:, :, :, :) + logical, intent(in) :: calculate_bulk + + logical :: linear, fixed, adaptive, force_adaptive + real(kind=dp) :: half_slab_height, norm_width, conduction_band, final_energy + + linear = .false. + fixed = .false. + adaptive = .false. + + select case (delta_type) + case ("l") + linear = .true. + case ("a") + adaptive = .true. + case ("f") + fixed = .true. + case default + call io_error(" ERROR : unknown jdos_type in calculate_delta ") + end select + + width = 0.0_dp + delta_bins = jdos_max_energy/real(jdos_nbins - 1, dp) + if (photo_slab_middle .gt. 0.0_dp) then + half_slab_height = photo_slab_max - photo_slab_middle + else + half_slab_height = photo_slab_max - slab_middle_ref + end if + + if (linear .or. adaptive) step(:) = 1.0_dp/real(kpoint_grid_dim(:), dp)/2.0_dp + if (adaptive .or. hybrid_linear) then + do i = 1, 2 + sub_cell_length(i) = sqrt(recip_lattice(i, 1)**2 + recip_lattice(i, 2)**2 + recip_lattice(i, 3)**2)*step(i) + end do + if (calculate_bulk) then + sub_cell_length(3) = sqrt(recip_lattice(3, 1)**2 + recip_lattice(3, 1)**2 + (pi/box_heights(num_boxes))**2)*step(3) + else + sub_cell_length(3) = sqrt(recip_lattice(3, 1)**2 + recip_lattice(3, 1)**2 + (pi/half_slab_height)**2)*step(3) + end if + adaptive_smearing_temp = adaptive_smearing*sum(sub_cell_length)/3.0_dp + end if + + if (fixed) width = fixed_smearing + + if (.not. allocated(delta_temp)) then + allocate (delta_temp(nbands, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calculate_delta - allocation of delta_temp failed') + end if + delta_temp = 0.0_dp + + do ik = 1, num_kpoints_on_node(my_node_id) + do is = 1, nspins + do jb = 2, nbands + conduction_band = 0.0_dp + if (jb .ge. min_index_unocc(is, ik)) conduction_band = 1.0_dp + if (num_exclude_bands .gt. 0) then + if (any(exclude_bands == jb)) cycle + end if + final_energy = band_energy(jb, is, ik) + conduction_band*scissor_op + do ib = 1, jb - 1 + if (linear .or. adaptive) grad(:) = band_gradient(jb, :, ik, is) - band_gradient(ib, :, ik, is) + + ! If the band is very flat linear broadening can have problems describing it. In this case, fall back to + ! adaptive smearing (and take advantage of FBCS if required). + force_adaptive = .false. + if (.not. fixed) then + if (hybrid_linear .and. (hybrid_linear_grad_tol .gt. sqrt(dot_product(grad, grad)))) force_adaptive = .true. + if (linear .and. .not. force_adaptive) call doslin_sub_cell_corners(grad, step, final_energy - & + band_energy(ib, is, ik), EV) + if (adaptive .or. force_adaptive) width = sqrt(dot_product(grad, grad))*adaptive_smearing_temp + end if + ! Hybrid Adaptive -- This way we don't lose weight at very flat parts of the + ! band. It's a kind of fudge that we wouldn't need if we had infinitely small bins. + if (finite_bin_correction) width = max(width, delta_bins) + norm_width = inv_sqrt_two_pi/width + + ! The linear method has a special way to calculate the integrated dos + ! we have to take account for this here. + if (linear .and. .not. force_adaptive) then + delta_temp(ib, jb, is, ik) = doslin(EV(0), EV(1), EV(2), EV(3), EV(4), E(current_energy_index), cuml) + else + delta_temp(ib, jb, is, ik) = gaussian(final_energy - band_energy(ib, is, ik), width, E(current_energy_index)) + end if + end do + end do + end do + end do + + if (iprint .gt. 1 .and. on_root) then + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + end if + + end subroutine calculate_delta + + !=============================================================================== + subroutine make_foptical_weights + !*=============================================================================== + ! This subroutine calculates the optical matrix elements for the one step + ! photoemission model. + ! orig. Victor Chang, 7th February 2020 + ! edited by Felix Mildner, after April 2024 + !=============================================================================== + use od_constants, only: dp, hbar, e_mass + use od_electronic, only: nbands, nspins, num_electrons, electrons_per_state, foptical_mat, fem_energy_info, efermi + use od_cell, only: num_kpoints_on_node, cell_get_symmetry, num_crystal_symmetry_operations, crystal_symmetry_operations + use od_parameters, only: optics_geom, optics_qdir, legacy_file_format, devel_flag, photo_energy_sweep, jdos_spacing,& + & iprint + use od_io, only: io_error, stdout + use od_comms, only: my_node_id, on_root + + implicit none + + complex(kind=dp), dimension(3) :: g + real(kind=dp), dimension(3) :: qdir, qdir1, qdir2 + real(kind=dp), dimension(2) :: num_occ + real(kind=dp) :: q_weight1, q_weight2, factor, energy_max, tolerance = 0.0001_dp + integer :: N_k, i, j, N_in, N_spin, N2, N3, n_eigen, num_symm, ierr, energy_index + + if (.not. legacy_file_format .and. index(devel_flag, 'old_filename') .gt. 0) then + num_symm = 0 + call cell_get_symmetry + end if + num_symm = num_crystal_symmetry_operations + + num_occ = 0.0_dp + do N_spin = 1, nspins + num_occ(N_spin) = num_electrons(N_spin) + end do + + if (electrons_per_state == 2) then + num_occ(1) = num_occ(1)/2.0_dp + end if + + ! fem_energy_info: energy_count, energy_min, energy_step, energy_fermi, energy_workfct + energy_count = int(fem_energy_info(1)) + energy_min = fem_energy_info(2) + energy_step = fem_energy_info(3) + energy_fermi = fem_energy_info(4) + energy_workfct = fem_energy_info(5) + energy_max = energy_min + energy_step*(energy_count - 1) + ! Check the inputs are compatible + ! Are the jdos_step and energy_step compatible? + ! Check this specifically for photon_sweep, as that is quite important, otherwise check if the current energy can be + ! reached using the input step + if (photo_energy_sweep .and. jdos_spacing .lt. energy_step) then + if (on_root) then + write (stdout, *) 'jdos_spacing = ', jdos_spacing, '1step energy steps for OMEs:', energy_step + write (stdout, *) 'The jdos_spacing is smaller than the supplied energy_step from the .fem_bin and thus incompatible!' + call flush(stdout) + call io_error('Error: The jdos_spacing < supplied energy_step from the .fem_bin and thus incompatible!') + end if + end if + ! If energy_step is lt jdos_spacing - is the mod==0? + if (photo_energy_sweep .and. energy_step .lt. jdos_spacing) then + if (abs(modulo(jdos_spacing, energy_step)) .gt. tolerance) then + if (on_root) then + write (stdout, *) 'jdos_spacing = ', jdos_spacing, '1step energy steps for OMEs:', energy_step + write (stdout, *) 'The jdos_spacing and energy_step from 1step OMEs are not integer multiple of each other!' + call flush(stdout) + call io_error('Error: The jdos_spacing and energy_step from 1step OMEs are not integer multiple of each other!') + end if + end if + end if + ! Is the current photon_energy within the bounds of the energy_min and energy_max values? + if (temp_photon_energy .gt. energy_max .or. temp_photon_energy .lt. energy_min) then + if (on_root) then + write (stdout, *) 'current E_photon = ', temp_photon_energy, 'energy bounds for 1step OMEs:' & + , energy_min, '->', energy_max + write (stdout, *) 'The current photon energy is out of the min->max range of the 1step OMEs!' + call flush(stdout) + call io_error('Error: The current photon energy is out of the min->max range of the 1step OMEs!') + end if + end if + ! Is the fermi_energy within error? + if (abs(energy_fermi - efermi) .gt. tolerance) then + if (on_root) then + write (stdout, *) 'optados E_fermi:', efermi, '1step OME E_fermi:', energy_fermi + write (stdout, *) 'The Fermi Energy calculated in OptaDOS and supplied from the .fem_bin are incompatible!' + write (stdout, *) 'It can also be set in the input file using efermi.' + call flush(stdout) + call io_error('Error: The Fermi Energy calculated in OptaDOS and supplied from the .fem_bin are incompatible!') + end if + end if + ! Is the energy_workfct within error? + if (abs(energy_workfct - work_function_eff) .gt. tolerance) then + if (on_root) then + write (stdout, *) 'optados workfct:', work_function_eff, '1step OME workfct:', energy_workfct + write (stdout, *) 'The Workfct from OptaDOS input and supplied from the .fem_bin are incompatible!' + call flush(stdout) + call io_error('Error: The Workfct from OptaDOS input and supplied from the .fem_bin are incompatible!') + end if + end if + + ! Calculate the correct energy index in foptical_mat to use for the population of foptical_matrix_weights + energy_index = nint(((temp_photon_energy - energy_min)/energy_step)) + 1 + if (on_root .and. iprint .gt. 2) write (stdout, *) 'energy_index:', energy_index + + if (.not. allocated(foptical_matrix_weights)) then + allocate (foptical_matrix_weights(nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: make_foptical_weights - allocation of foptical_matrix_weights failed') + end if + foptical_matrix_weights = 0.0_dp + + if (index(optics_geom, 'polar') .gt. 0) then + qdir = optics_qdir + q_weight = ((qdir(1)**2) + (qdir(2)**2) + (qdir(3)**2))**0.5_dp + if (q_weight .lt. 0.001_dp) call io_error("Error: please check optics_qdir, norm close to zero") + end if + + if (index(optics_geom, 'unpolar') .gt. 0) then + !TO CHANGE WHEN THE light_direction IS CORRECTED + if (optics_qdir(3) .lt. 1E-06) then + qdir1(1) = 0.0_dp + qdir1(2) = 0.0_dp + qdir1(3) = 1.0_dp + else + qdir1(1) = 1.0_dp + qdir1(2) = 1.0_dp + qdir1(3) = -(optics_qdir(1) + optics_qdir(2))/optics_qdir(3) + end if + qdir2(1) = (optics_qdir(2)*qdir1(3)) - (optics_qdir(3)*qdir1(2)) + qdir2(2) = (optics_qdir(3)*qdir1(1)) - (optics_qdir(1)*qdir1(3)) + qdir2(3) = (optics_qdir(1)*qdir1(2)) - (optics_qdir(2)*qdir1(1)) + q_weight1 = ((qdir1(1)**2) + (qdir1(2)**2) + (qdir1(3)**2))**0.5_dp + q_weight2 = ((qdir2(1)**2) + (qdir2(2)**2) + (qdir2(3)**2))**0.5_dp + end if + + N_in = 1 ! 0 = no inversion, 1 = inversion + g = 0.0_dp + factor = 1.0_dp/(temp_photon_energy**2) + + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands ! Loop over state + if (index(optics_geom, 'unpolar') .gt. 0) then + if (num_symm == 0) then + g(1) = (((qdir1(1)*foptical_mat(n_eigen, 1, energy_index, N_k, N_spin)) + & + (qdir1(2)*foptical_mat(n_eigen, 2, energy_index, N_k, N_spin)) + & + (qdir1(3)*foptical_mat(n_eigen, 3, energy_index, N_k, N_spin)))/q_weight1) + g(2) = (((qdir2(1)*foptical_mat(n_eigen, 1, energy_index, N_k, N_spin)) + & + (qdir2(2)*foptical_mat(n_eigen, 2, energy_index, N_k, N_spin)) + & + (qdir2(3)*foptical_mat(n_eigen, 3, energy_index, N_k, N_spin)))/q_weight2) + foptical_matrix_weights(n_eigen, N_spin, N_k) = & + 0.5_dp*factor*(real(g(1)*conjg(g(1)), dp) + real(g(2)*conjg(g(2)), dp)) + else ! begin unpolar symmetric + do N2 = 1, num_symm + do N3 = 1, 1 + N_in + ! Calculating foptical_matrix_weights contribution for qdir1 + do i = 1, 3 + qdir(i) = 0.0_dp + do j = 1, 3 + qdir(i) = qdir(i) + ((-1.0_dp)**(N3 + 1))*(crystal_symmetry_operations(j, i, N2)*qdir1(j)) + end do + end do + g(1) = (((qdir(1)*foptical_mat(n_eigen, 1, energy_index, N_k, N_spin)) + & + (qdir(2)*foptical_mat(n_eigen, 2, energy_index, N_k, N_spin)) + & + (qdir(3)*foptical_mat(n_eigen, 3, energy_index, N_k, N_spin)))/q_weight1) + foptical_matrix_weights(n_eigen, N_spin, N_k) = & + foptical_matrix_weights(n_eigen, N_spin, N_k) + & + (0.5_dp/Real((num_symm*(N_in + 1)), dp))*real(g(1)*conjg(g(1)), dp)*factor + g(1) = 0.0_dp + ! Calculating foptical_matrix_weights contribution for qdir2 + do i = 1, 3 ! if I include an extra variable I can merge this and the last do loops + qdir(i) = 0.0_dp + do j = 1, 3 + qdir(i) = qdir(i) + ((-1.0_dp)**(N3 + 1))*(crystal_symmetry_operations(j, i, N2)*qdir2(j)) + end do + end do + g(1) = (((qdir(1)*foptical_mat(n_eigen, 1, energy_index, N_k, N_spin)) + & + (qdir(2)*foptical_mat(n_eigen, 2, energy_index, N_k, N_spin)) + & + (qdir(3)*foptical_mat(n_eigen, 3, energy_index, N_k, N_spin)))/q_weight2) + foptical_matrix_weights(n_eigen, N_spin, N_k) = & + foptical_matrix_weights(n_eigen, N_spin, N_k) + & + (0.5_dp/Real((num_symm*(N_in + 1)), dp))*real(g(1)*conjg(g(1)), dp)*factor + end do + end do + end if !end unpolar symmetric + elseif (index(optics_geom, 'polar') .gt. 0) then + if (num_symm == 0) then + g(1) = (((qdir(1)*foptical_mat(n_eigen, nbands + 1, 1, N_k, N_spin)) + & + (qdir(2)*foptical_mat(n_eigen, nbands + 1, 2, N_k, N_spin)) + & + (qdir(3)*foptical_mat(n_eigen, nbands + 1, 3, N_k, N_spin)))/q_weight) + foptical_matrix_weights(n_eigen, N_spin, N_k) = factor*real(g(1)*conjg(g(1)), dp) + else !begin polar symmetric + do N2 = 1, num_symm + do N3 = 1, 1 + N_in + do i = 1, 3 + qdir(i) = 0.0_dp + do j = 1, 3 + qdir(i) = qdir(i) + ((-1.0_dp)**(N3 + 1))* & + (crystal_symmetry_operations(j, i, N2)*optics_qdir(j)) + end do + end do + g(1) = 0.0_dp + g(1) = (((qdir(1)*foptical_mat(n_eigen, 1, energy_index, N_k, N_spin)) + & + (qdir(2)*foptical_mat(n_eigen, 2, energy_index, N_k, N_spin)) + & + (qdir(3)*foptical_mat(n_eigen, 3, energy_index, N_k, N_spin)))/q_weight) + foptical_matrix_weights(n_eigen, N_spin, N_k) = & + foptical_matrix_weights(n_eigen, N_spin, N_k) + & + (1.0_dp/Real((num_symm*(N_in + 1)), dp))*factor*real(g(1)*conjg(g(1)), dp) + end do + end do + end if ! end polar symmetric + end if ! end photo_geom + end do ! loop over state 1 + end do ! loop over spins + end do ! loop over kpoints + + if (allocated(foptical_mat) .and. current_photo_energy_index .eq. number_energies) then + deallocate (foptical_mat, stat=ierr) + if (ierr /= 0) call io_error('Error: make_foptical_weights - failed to deallocate foptical_mat') + end if + + if (index(devel_flag, 'print_qe_constituents') .gt. 0 .and. on_root .and. .not. photo_energy_sweep) then + write (stdout, '(1x,a78)') '+------------------------- Printing Free OM Weights -------------------------+' + write (stdout, 126) shape(foptical_matrix_weights) + write (stdout, 126) nbands + 1, nbands + 1, num_kpoints_on_node(my_node_id), nspins, N_geom +126 format(5(1x, I4)) + do N_spin = 1, nspins + do N_k = 1, num_kpoints_on_node(my_node_id) + write (stdout, '(99999(es15.8))') (foptical_matrix_weights(n_eigen, N_spin, N_k), n_eigen=1, nbands) + end do + end do + write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + end if + + end subroutine make_foptical_weights + + !=============================================================================== + subroutine calc_one_step_model + !=============================================================================== + ! This subroutine calculates the QE using a one step model. + ! orig. Victor Chang, 7th February 2020 + ! edited by Felix Mildner, after April 2024 + !=============================================================================== + + use od_cell, only: num_kpoints_on_node, kpoint_weight + use od_electronic, only: nbands, nspins, band_energy, efermi, electrons_per_state, elec_read_band_gradient,& + & elec_read_band_curvature + use od_comms, only: my_node_id, num_nodes + use od_parameters, only: scissor_op, photo_temperature, devel_flag, iprint + use od_dos_utils, only: doslin, doslin_sub_cell_corners + use od_algorithms, only: gaussian + use od_comms, only: on_root, comms_recv, comms_send + use od_io, only: stdout, io_error, io_file_unit, io_time, io_date + use od_jdos_utils, only: jdos_utils_calculate + use od_constants, only: pi, kB, inv_sqrt_two_pi + implicit none + integer :: N_k, N_spin, n_eigen, atom, ierr, gdx, kpt_total + + real(kind=dp) :: width, norm_vac, qe_factor, argument, time0, time1 + real(kind=dp) :: temp_contribution, efinal_temp, e_normal + real(kind=dp) :: gk_factor, te_gk_factor, conduction_band + real(kind=dp), allocatable, dimension(:, :, :) :: fermi_dirac + real(kind=dp), allocatable, dimension(:, :, :, :) :: emission_gauss + + if (index(devel_flag, 'write_fem_matrix') .gt. 0) then + kpt_total = sum(num_kpoints_on_node(0:num_nodes - 1)) + call write_distributed_fem_data(kpt_total) + end if + + qe_factor = 1.0_dp/(cell_area) + width = (1.0_dp/11604.45_dp)*photo_temperature + norm_vac = inv_sqrt_two_pi/width + + time0 = io_time() + if (iprint .gt. 1 .and. on_root) then + write (stdout, '(1x,a78)') '+--------------------------- Calculating 1Step QE ---------------------------+' + end if + + ! If no electric field is applied for the run, this has not yet been allocated, + ! so we do that now and set it to 0 as not to affect the values. + if (.not. allocated(field_emission)) then + allocate (field_emission(nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_one_step_model - allocation of field_emission failed') + field_emission = 0.0_dp + end if + + if (.not. allocated(fermi_dirac)) then + allocate (fermi_dirac(nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_one_step_model - allocation of fermi_dirac failed') + end if + fermi_dirac = 0.0_dp + + if (.not. allocated(emission_gauss)) then + allocate (emission_gauss(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_three_step_model - allocation of fermi_dirac failed') + end if + emission_gauss = 0.0_dp + + if (.not. allocated(qe_osm)) then + allocate (qe_osm(nbands, nspins, num_kpoints_on_node(my_node_id), max_atoms + 1), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_one_step_model - allocation of qe_osm failed') + end if + qe_osm = 0.0_dp + + if (.not. allocated(te_osm)) then + allocate (te_osm(nbands, nspins, num_kpoints_on_node(my_node_id), max_atoms + 1), stat=ierr) + if (ierr /= 0) call io_error('Error: calc_one_step_model - allocation of te_osm failed') + end if + te_osm = 0.0_dp + + ! TODO: Create extra printing function for both photo models + ! if (index(devel_flag, 'print_qe_formula_values') .gt. 0 .and. on_root .and. .not. photo_energy_sweep) then + ! i = 14 ! Defines the number of columns printed in the loop - needed for reshaping the data array during postprocessing + ! write (stdout, '(1x,a78)') '+------------ Printing list of values going into 1step QE Values ------------+' + ! write (stdout, '(14(7x,a17))') 'calced_qe_value', 'contribution', 'band_energy', 'gkgrid_weight', & + ! 'foptical_matrix_weights', & + ! 'electron_esc', 'kpoint_weight', 'I_layer', 'emission_gauss', 'transverse_gauss', 'vacuum_gauss', 'fermi_dirac', & + ! 'pdos_weights_atoms', 'pdos_weights_k_band' + ! write (stdout, '(1x,a11,6(1x,I4))') 'Array Shape', i, max_atoms, nbands, nspins, num_kpoints_on_node(my_node_id) + ! end if + + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + conduction_band = 0.0_dp + if (n_eigen .ge. min_index_unocc(N_spin, N_k)) conduction_band = 1.0_dp + argument = (band_energy(n_eigen, N_spin, N_k) + (scissor_op*conduction_band) - efermi)/(kB*photo_temperature) + ! This is a bit of an arbitrary condition, but exp(+-230) ~ 1E(+-100) + ! so this cutoff condition saves us from running into arithmetic + ! issues when computing fermi_dirac due to possible under/over-flow. + if (argument .gt. 230.0_dp) then + fermi_dirac(n_eigen, N_spin, N_k) = 0.0_dp + elseif (argument .lt. -230.0_dp) then + fermi_dirac(n_eigen, N_spin, N_k) = 1.0_dp + else + fermi_dirac(n_eigen, N_spin, N_k) = 1.0_dp/(exp(argument) + 1.0_dp) + end if + + ! the final total energy of the electron (E_initial + hw) - e_vacuum + efinal_temp = band_energy(n_eigen, N_spin, N_k) + (scissor_op*conduction_band) + temp_photon_energy - evacuum_eff + + ! is the photon energy large enough to allow an emission at this kpoint/k+G + do gdx = 1, photo_gkmax + ! Include now the vacuum level and transverse energy to get the final energy along normal + e_normal = efinal_temp - E_transverse(gdx, n_eigen, N_spin, N_k) + if (e_normal .gt. 0.0_dp) then + emission_gauss(gdx, n_eigen, N_spin, N_k) = 1.0_dp + else + emission_gauss(gdx, n_eigen, N_spin, N_k) = gaussian(e_normal, width, 0.0_dp)/norm_vac + end if + end do + end do + end do + end do + + do atom = 1, max_atoms + 1 + if (iprint .gt. 2 .and. on_root .and. (atom .le. max_atoms)) then + write (stdout, '(1x,a1,a38,i4,a3,i4,1x,16x,a11)') ',', "Calculating atom ", atom, " of", max_atoms, ".lt.-- QE-1S |" + end if + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + temp_contribution = (qe_factor & + *foptical_matrix_weights(n_eigen, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k) & + *(I_layer(box_atom(atom), current_photo_energy_index)) & + *fermi_dirac(n_eigen, N_spin, N_k) & + *(pdos_weights_atoms(n_eigen, N_spin, N_k, atom_order(atom)) & + /pdos_weights_k_band(n_eigen, N_spin, N_k))) & + *(1.0_dp + field_emission(n_eigen, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = gkgrid_weight(gdx, n_eigen, N_spin, N_k) & + *electron_esc(gdx, n_eigen, N_spin, N_k, atom) & + *emission_gauss(gdx, n_eigen, N_spin, N_k) + te_gk_factor = gk_factor*E_transverse(gdx, n_eigen, N_spin, N_k) + qe_osm(n_eigen, N_spin, N_k, atom) = qe_osm(n_eigen, N_spin, N_k, atom) & + + temp_contribution*gk_factor + te_osm(n_eigen, N_spin, N_k, atom) = te_osm(n_eigen, N_spin, N_k, atom) & + + temp_contribution*te_gk_factor + ! if ((temp_contribution*gk_factor) .gt. 0.0_dp .and. index(devel_flag, 'print_qe_formula_values') .gt. 0 & + ! .and. on_root) then + ! write (stdout, '(5(1x,I4))') gdx, n_eigen, N_spin, N_k, atom + ! write (stdout, '(14(7x,E17.9E3))') qe_osm(n_eigen, N_spin, N_k, atom), temp_contribution*gk_factor, & + ! band_energy(n_eigen, N_spin, N_k), & + ! gkgrid_weight(gdx, n_eigen, N_spin, N_k), foptical_matrix_weights(n_eigen, N_spin, N_k), & + ! electron_esc(gdx, n_eigen, N_spin, N_k, atom), kpoint_weight(N_k), & + ! I_layer(box_atom(atom), current_photo_energy_index), emission_gauss(gdx, n_eigen, N_spin, N_k), & + ! transverse_gauss(gdx, n_eigen, N_spin, N_k), vacuum_gauss(n_eigen, N_spin, N_k) & + ! fermi_dirac(n_eigen, N_spin, N_k), pdos_weights_atoms(n_eigen, N_spin, N_k, atom_order(atom)), & + ! pdos_weights_k_band(n_eigen, N_spin, N_k) + ! end if + end do + end do + end do + end do + end do + + ! if (index(devel_flag, 'print_qe_formula_values') .gt. 0 .and. on_root) then + ! write (stdout, '(1x,a78)') '+----------------------------- Finished Printing ----------------------------+' + ! end if + + if (index(devel_flag, 'print_kpt_qe_data') .gt. 0) call print_1step_kpt_qe + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + write (stdout, '(1x,a39,20x,f11.3,a8)') '+ Time to calculate 1step Photoemission', time1 - time0, ' (sec) +' + end if + end subroutine calc_one_step_model + + subroutine print_1step_kpt_qe + use od_cell, only: num_kpoints_on_node + use od_comms, only: my_node_id, on_root, num_nodes, comms_send, comms_recv, comms_bcast + use od_io, only: stdout, io_error, io_file_unit, seedname, io_date + use od_parameters, only: photo_model + implicit none + real(kind=dp), allocatable, dimension(:) :: qe_k_temp + integer :: N_k, ierr, qe_unit, token, inode + character(len=10) :: char_e + character(len=99) :: filename + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + + if (on_root) then + qe_unit = io_file_unit() + write (char_e, '(F7.3)') temp_photon_energy + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_k_point_QE.dat' + write (stdout, *) 'opening file' + open (unit=qe_unit, action='write', file=filename) + write (qe_unit, *) '## The k point dependent QE values' + call io_date(cdate, ctime) + write (qe_unit, *) '## OptaDOS Photoemission: Printing QE K point Data on ', cdate, ' at ', ctime + end if + + allocate (qe_k_temp(num_kpoints_on_node(0)), stat=ierr) + if (ierr /= 0) call io_error('Error: print_1step_kpt_qe - failed to allocate qe_k_temp on root') + token = -1 + + ! allocate and the 1step qe matrix on non-root + if (.not. on_root) then + do N_k = 1, num_kpoints_on_node(my_node_id) + qe_k_temp(N_k) = sum(qe_osm(:, :, N_k, :)) + end do + ! - wait for the token + call comms_recv(token, 1, 0) + ! - send the respective qe_matrix for that node + call comms_send(qe_k_temp(1), num_kpoints_on_node(my_node_id), 0) + ! - send token back to root node + call comms_send(token, 1, 0) + end if + + if (on_root) then + ! When all the files are read, the order is nodes#1 -> nodes#max -> root + ! The root gets all the extra kpoints, that do not fit neatly into the + ! integer division determined step size. + do inode = 1, num_nodes - 1 + ! - send to the token to notes in turn + call comms_send(token, 1, inode) + ! - receive the qe_matrix from the other notes and write it to the file + call comms_recv(qe_k_temp(1), num_kpoints_on_node(inode), inode) + ! write out the qe_matrix to the file + do N_k = 1, num_kpoints_on_node(inode) + write (qe_unit, *) qe_k_temp(N_k) + end do + ! - receive the token from a node + call comms_recv(token, 1, inode) + end do + ! - write root qe_matrix elements + do N_k = 1, num_kpoints_on_node(my_node_id) + write (qe_unit, *) sum(qe_osm(:, :, N_k, :)) + end do + close (unit=qe_unit) + end if + deallocate (qe_k_temp, stat=ierr) + if (ierr /= 0) call io_error('Error: print_1step_kpt_qe - failed to deallocate qe_k_temp') + end subroutine print_1step_kpt_qe + + !=============================================================================== + subroutine weighted_mean_te + !*=============================================================================== + ! This subroutine calculates the weighted arithmetic mean transverse energy + ! sum(QE*mte)/(total QE) + ! orig. Victor Chang, 7 February 2020 + ! edited by Felix Mildner, after June 2023 + !=============================================================================== + use od_cell, only: cell_calc_kpoint_r_cart + use od_electronic, only: elec_read_band_gradient, elec_read_band_curvature + use od_comms, only: on_root, comms_reduce, comms_bcast + use od_parameters, only: photo_model, iprint + use od_dos_utils, only: doslin, doslin_sub_cell_corners + use od_algorithms, only: gaussian + use od_io, only: io_error, io_file_unit, io_time, stdout + use od_jdos_utils, only: jdos_utils_calculate + use od_constants, only: inv_sqrt_two_pi + implicit none + real(kind=dp) :: time0, time1, qe_term1, qe_term2, mte_term1, mte_term2 + integer :: atom, ierr + + time0 = io_time() + + if (iprint .gt. 1 .and. on_root) then + write (stdout, '(1x,a78)') '+----------------------------- Calculating MTE ------------------------------+' + end if + + if (.not. allocated(layer_qe)) then + allocate (layer_qe(max_atoms + 1), stat=ierr) + if (ierr /= 0) call io_error('Error: weighted_mean_te - allocation of layer_qe failed') + end if + layer_qe = 0.0_dp + + if (index(photo_model, '3step') .gt. 0) then + do atom = 1, max_atoms + 1 + ! Calculate the qe contribution of each atom/layer + layer_qe(atom) = sum(qe_tsm(:, :, :, :, atom)) + end do + + ! Sum the data from other nodes that have more k-points stored + call comms_reduce(layer_qe(1), max_atoms + 1, 'SUM') + ! Calculate the total QE + total_qe = sum(layer_qe(1:(max_atoms + 1))) + mean_te = sum(te_tsm(:, :, :, :)) + ! Sum the data from other nodes that have more k-points stored + call comms_reduce(mean_te, 1, 'SUM') + call comms_bcast(total_qe, 1) + + if (total_qe .gt. 0.0_dp) then + mean_te = mean_te/total_qe + else + mean_te = 0.0_dp + end if + + deallocate (te_tsm, stat=ierr) + if (ierr /= 0) call io_error('Error: weighted_mean_te - failed to deallocate te_tsm') + + elseif (index(photo_model, '1step') .gt. 0) then + do atom = 1, max_atoms + 1 + ! Calculate the qe contribution of each atom/layer + layer_qe(atom) = sum(qe_osm(:, :, :, atom)) + end do + + ! Sum the data from other nodes that have more k-points stored + call comms_reduce(layer_qe(1), max_atoms + 1, 'SUM') + ! Calculate the total QE + total_qe = sum(layer_qe) + call comms_bcast(total_qe, 1) + + ! Calculate the sum of transverse E from all the bands and k-points on node + mean_te = sum(te_osm) + ! Sum the data from other nodes that have more k-points stored + call comms_reduce(mean_te, 1, 'SUM') + + if (total_qe .gt. 0.0_dp) then + mean_te = mean_te/total_qe + else + mean_te = 0.0_dp + end if + + deallocate (te_osm, stat=ierr) + if (ierr /= 0) call io_error('Error: weighted_mean_te - failed to deallocate te_osm') + + else if (index(photo_model, 'dosds') .gt. 0) then + + qe_term1 = sum(qe_tsm(:, :, :, :, 2)) + call comms_reduce(qe_term1, 1, 'SUM') + qe_term2 = sum(qe_tsm(:, :, :, :, 1)) + call comms_reduce(qe_term2, 1, 'SUM') + mte_term1 = sum(qe_tsm(:, :, :, :, 3)) + call comms_reduce(mte_term1, 1, 'SUM') + mte_term2 = sum(qe_tsm(:, :, :, :, 2)) + call comms_reduce(mte_term2, 1, 'SUM') + total_qe = qe_term1/qe_term2 + mean_te = 0.5*(mte_term1/mte_term2) + + end if + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a23,36x,f11.3,a8)') '+ Time to calculate MTE', time1 - time0, ' (sec) +' + end if + + end subroutine weighted_mean_te + + subroutine write_qe_results + !*=============================================================================== + ! This subroutine writes the calculated Photoemission data to the output file. + ! The contents of this routine used to be part of the subroutine weighted_mean_te, but were moved + ! here to make the subroutine names more representative of their function. + !=============================================================================== + use od_cell, only: cell_calc_kpoint_r_cart, atoms_label_tmp + use od_parameters, only: photo_work_function, photo_elec_field, photo_model, iprint + use od_dos_utils, only: doslin, doslin_sub_cell_corners + use od_algorithms, only: gaussian + use od_io, only: stdout, io_error, io_file_unit, stdout + use od_jdos_utils, only: jdos_utils_calculate + integer :: atom + + write (stdout, '(1x,a78)') '+------------------------------ Photoemission -------------------------------+' + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + write (stdout, 223) '| Work Function ', photo_work_function, & + 'eV Photon Energy ', temp_photon_energy, 'eV |' + if (((photo_elec_field .lt. 1.0e3_dp) .and. (photo_elec_field .gt. 1.0e-3_dp)) .or. (photo_elec_field .eq. 0.0_dp)) then + write (stdout, 224) '| Effective Work Function', work_function_eff, & + 'eV Electric Field ', photo_elec_field, 'V/m |' + else + write (stdout, 235) '| Effective Work Function', work_function_eff, & + 'eV Electric Field ', photo_elec_field, 'V/m |' + end if + + if (index(photo_model, '3step') .gt. 0) then + write (stdout, '(1x,a78)') '| Final State : Bloch State |' + elseif (index(photo_model, '1step') .gt. 0) then + write (stdout, '(1x,a78)') '| Final State : Free Electron State |' + end if + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + if (index(photo_model, 'dosds') .gt. 0) then + write (stdout, '(1x,a78)') '| ********** Results from DOS/Band dep. DS PE model ********** |' + write (stdout, '(1x,a78)') '| ********** Band based estimate values ********** |' + write (stdout, 236) '| QE from single band contributions :', total_qe, ' |' + + write (stdout, 236) '| MTE from single band contrib. (eV) :', mean_te, ' |' + write (stdout, '(1x,a78)') '| ********** DOS based MTE estimate ********** |' + write (stdout, 236) '| MTE estimate from DOS (eV) :', & + 0.5_dp*qe_tsm(1, 1, 1, 1, 4)/qe_tsm(1, 1, 1, 1, 5), ' |' + else + write (stdout, '(1x,a78)') '| Atom | Atom Order | Layer | Quantum Efficiency |' + ! Larger number of digits for debugging purposes + if (iprint .gt. 2) then + do atom = 1, max_atoms + write (stdout, 231) "|", trim(atoms_label_tmp(atom_order(atom))), atom_order(atom), & + box_atom(atom), layer_qe(atom), " |" + end do + write (stdout, 232) "| Bulk", layer_qe(max_atoms + 1), & + &" |" + + write (stdout, 233) '| Total Quantum Efficiency (electrons/photon):', total_qe, ' |' + + write (stdout, 234) '| Weighted Mean Transverse Energy (eV):', mean_te, ' |' + else + do atom = 1, max_atoms + write (stdout, 225) "|", trim(atoms_label_tmp(atom_order(atom))), atom_order(atom), & + box_atom(atom), layer_qe(atom), " |" + end do + write (stdout, 226) "| Bulk", layer_qe(max_atoms + 1), & + &" |" + + write (stdout, 227) '| Total Quantum Efficiency (electrons/photon):', total_qe, ' |' + + write (stdout, 228) '| Weighted Mean Transverse Energy (eV):', mean_te, ' |' + end if + end if + + if (photo_elec_field .gt. 0.0_dp) then + ! Larger number of digits for debugging purposes + if (iprint .gt. 2) then + write (stdout, 234) '| Total field emission (electrons/A^2):', total_field_emission, ' |' + else + write (stdout, 228) '| Total field emission (electrons/A^2):', total_field_emission, ' |' + end if + end if + + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + call flush(stdout) +223 format(1x, a20, f15.4, 1x, a24, f11.4, a7) +224 format(1x, a25, f10.4, 1x, a25, f10.4, a7) +235 format(1x, a25, f10.4, 1x, a25, E10.4, a7) +225 format(1x, a1, a4, 8x, I3, 10x, I3, 16x, E17.4E3, 9x, a7) +226 format(1x, a6, 38x, E18.4E3, 9x, a7) +227 format(1x, a46, E20.4E3, 5x, a7) +236 format(1x, a45, E20.4E3, 6x, a7) +228 format(1x, a39, 7x, E20.4E3, 5x, a7) +231 format(1x, a1, a4, 8x, I3, 10x, I3, 16x, E24.16E3, 2x, a7) +232 format(1x, a6, 38x, E25.16E3, 2x, a7) +233 format(1x, a46, E25.16E3, a7) +234 format(1x, a39, 7x, E25.16E3, a7) + end subroutine write_qe_results + + subroutine prepare_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + !=============================================================================== + !* This subroutine allocates and fills arrays commonly used in other subroutines + ! to calculate the broadened emissions, maps and momentum tensors. + ! These arrays include: + ! 1. Fermi dirac smeared occupations + ! 2. ARPES mask arrays for angle constrainted emissions + ! 3. Heaviside step function with 0 replaced by gaussian smearing + ! written by Felix Mildner, January 2026 + !=============================================================================== + use od_cell, only: num_kpoints_on_node + use od_electronic, only: nbands, nspins, band_energy, efermi + use od_parameters, only: photo_theta_min, photo_theta_max, photo_temperature, photo_phi_min, photo_phi_max, scissor_op + use od_algorithms, only: gaussian + use od_comms, only: my_node_id, comms_reduce, comms_bcast + use od_io, only: io_error, io_file_unit, io_time, io_date + use od_constants, only: inv_sqrt_two_pi, kB, rad_to_deg, twopi + implicit none + + real(kind=dp), intent(inout), allocatable, dimension(:, :, :) :: fermi_dirac + real(kind=dp), intent(inout), allocatable, dimension(:, :, :, :) :: arpes_mask + real(kind=dp), intent(inout), allocatable, dimension(:, :, :, :) :: emission_gauss + + real(kind=dp) :: norm_vac, width, argument, efinal_temp, e_normal, conduction_band + integer :: N_k, N_spin, n_eigen, gdx, ierr + + if (.not. allocated(fermi_dirac)) then + allocate (fermi_dirac(nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: binding_energy_curve - allocation of fermi_dirac failed') + end if + fermi_dirac = 0.0_dp + + if (.not. allocated(arpes_mask)) then + allocate (arpes_mask(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: binding_energy_curve - allocation of arpes_mask failed') + end if + arpes_mask = 0.0_dp + + if (.not. allocated(emission_gauss)) then + allocate (emission_gauss(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: binding_energy_curve - allocation of emission_gauss failed') + end if + emission_gauss = 0.0_dp + + width = kB*photo_temperature + norm_vac = inv_sqrt_two_pi/width + + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + conduction_band = 0.0_dp + if (n_eigen .ge. min_index_unocc(N_spin, N_k)) conduction_band = 1.0_dp + argument = (band_energy(n_eigen, N_spin, N_k) + (scissor_op*conduction_band) - efermi)/(kB*photo_temperature) + ! This is a bit of an arbitrary condition, but exp(+-230) ~ 1E(+-100) + ! so this cutoff condition saves us from running into arithmetic + ! issues when computing fermi_dirac due to possible under/over-flow. + if (argument .gt. 230.0_dp) then + fermi_dirac(n_eigen, N_spin, N_k) = 0.0_dp + elseif (argument .lt. -230.0_dp) then + fermi_dirac(n_eigen, N_spin, N_k) = 1.0_dp + else + fermi_dirac(n_eigen, N_spin, N_k) = 1.0_dp/(exp(argument) + 1.0_dp) + end if + + ! Calculate the final state energy - e_vacuum + efinal_temp = band_energy(n_eigen, N_spin, N_k) + (scissor_op*conduction_band) + temp_photon_energy - evacuum_eff + ! Is there enough total energy for this kpt/band for E_normal .gt. 0 after passing through surface potential step + do gdx = 1, photo_gkmax + ! Unified condition of emission: is the energy along the normal .gt. 0? + ! Include now the vacuum level and transverse energy to get the final energy along normal + ! evacuum_eff = efermi + work_function_eff + e_normal = efinal_temp - E_transverse(gdx, n_eigen, N_spin, N_k) + + if (e_normal .gt. 0.0_dp) then + emission_gauss(gdx, n_eigen, N_spin, N_k) = 1.0_dp + else + emission_gauss(gdx, n_eigen, N_spin, N_k) = gaussian(e_normal, width, 0.0_dp)/norm_vac + end if + + if (theta_arpes(gdx, n_eigen, N_spin, N_k) .ge. photo_theta_min .and. & + theta_arpes(gdx, n_eigen, N_spin, N_k) .le. photo_theta_max) then + if (phi_arpes(gdx, n_eigen, N_spin, N_k) .ge. photo_phi_min .and. & + phi_arpes(gdx, n_eigen, N_spin, N_k) .le. photo_phi_max) then + arpes_mask(gdx, n_eigen, N_spin, N_k) = 1.0_dp + end if + end if + end do + end do + end do + end do + end subroutine prepare_emission_arrays + + subroutine deallocate_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + !=============================================================================== + !* This subroutine deallocates the commonly used arrays for emission + ! calculations in the broadened curves and maps + ! written by Felix Mildner, January 2026 + !=============================================================================== + use od_io, only: io_error + implicit none + + real(kind=dp), intent(inout), allocatable, dimension(:, :, :) :: fermi_dirac + real(kind=dp), intent(inout), allocatable, dimension(:, :, :, :) :: arpes_mask + real(kind=dp), intent(inout), allocatable, dimension(:, :, :, :) :: emission_gauss + + integer :: ierr + if (allocated(fermi_dirac)) then + deallocate (fermi_dirac, stat=ierr) + if (ierr /= 0) call io_error('Error: deallocate_emission_arrays - failed to deallocate fermi_dirac') + end if + + if (allocated(arpes_mask)) then + deallocate (arpes_mask, stat=ierr) + if (ierr /= 0) call io_error('Error: deallocate_emission_arrays - failed to deallocate arpes_mask') + end if + + if (allocated(emission_gauss)) then + deallocate (emission_gauss, stat=ierr) + if (ierr /= 0) call io_error('Error: deallocate_emission_arrays - failed to deallocate emission_gauss') + end if + end subroutine + + subroutine binding_energy_curve + !=============================================================================== + !* This subroutine calculates a binding energy vs contributed QE curve and writes + ! it to a file. Can be thought of as an energy distribution curve (EDC) in an + ! ARPES experiment + ! orig. Victor Chang, 7 February 2020 + ! edited Felix Mildner, after August 2024 + !=============================================================================== + use od_cell, only: num_kpoints_on_node, kpoint_weight + use od_electronic, only: nbands, nspins, band_energy, efermi, electrons_per_state, transmit_prob + use od_parameters, only: photo_model, photo_theta_min, photo_theta_max, photo_momentum, photo_phi_min, & + photo_phi_max, photo_bindenergy_broadening, iprint, optics_geom, optics_qdir + use od_algorithms, only: gaussian + use od_comms, only: my_node_id, comms_reduce, comms_bcast, on_root + use od_io, only: io_error, io_file_unit, stdout, io_time, io_date, seedname + use od_constants, only: inv_sqrt_two_pi, kB, rad_to_deg, twopi + implicit none + + real(kind=dp), allocatable, dimension(:, :, :, :) :: delta_temp + real(kind=dp), allocatable, dimension(:, :, :, :) :: binding_temp + real(kind=dp), allocatable, dimension(:, :, :) :: fermi_dirac + real(kind=dp), allocatable, dimension(:, :, :, :) :: emission_gauss + real(kind=dp), allocatable, dimension(:, :, :, :) :: arpes_mask + real(kind=dp), allocatable, dimension(:, :) :: qe_atom + real(kind=dp) :: time0, time1 + real(kind=dp) :: temp_contribution, gk_factor, qe_factor + real(kind=dp) :: final_fd, be_temp, qe_contrib + real(kind=dp) :: total_weighted, qe_norm + integer :: N_k, N_spin, n_eigen_init, n_eigen, n_eigen_final, atom, e_scale, gdx, ierr + integer :: idx_center, idx_window, window_width, e_min, e_max + integer :: binding_unit + character(len=100) :: out_string + character(len=99) :: filename + character(len=10) :: char_e + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + + time0 = io_time() + if (on_root) then + write (stdout, '(1x,a78)') '+---------------- Starting E_binding Curve (EDC) Calculation ----------------+' + call flush(stdout) + end if + ! What is the number of expected energy bins with 0.5 eV margin and one extra bin for 0? bin_width = 0.001 eV + max_energy = int((temp_photon_energy - work_function_eff)*1000) + 501 + ! If we are too far below workfunction, we can expect + ! to not have any emission so we can skip doing the work + if (max_energy .lt. -250) then + if (on_root) write (stdout, '(1x,a78)') '+---------------- No E_binding Curve Calculated - returning -----------------+' + return + end if + ! We are redoing most of the QE calculation due + ! to memory constraints, so we need the qe_factor again + qe_factor = 1.0_dp/(cell_area) + ! How many std. deviations out from the center should + ! the Gaussian broadening be summed up? + window_width = 6 + idx_window = ceiling(photo_bindenergy_broadening*window_width*1000) + + allocate (bind_energy(max_energy), stat=ierr) + if (ierr /= 0) call io_error('Error: binding_energy_curve - allocation of bind_energy failed') + bind_energy = 0.0_dp + + allocate (weighted_be_atom(max_energy, max_atoms + 1), stat=ierr) + if (ierr /= 0) call io_error('Error: binding_energy_curve - allocation of weighted_be_atom failed') + weighted_be_atom = 0.0_dp + + allocate (binding_temp(max_energy, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: binding_energy_curve - allocation of binding_temp failed') + binding_temp = 0.0_dp + + do e_scale = 1, max_energy + ! Calculate the bins' energy from -0.5 eV up to the max bin + bind_energy(e_scale) = (e_scale - 1)*0.001_dp - 0.5_dp + end do + + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + be_temp = efermi - band_energy(n_eigen, N_spin, N_k) + idx_center = ceiling(be_temp*1000) + 501 + do e_scale = max(idx_center - idx_window, 1), min(idx_center + idx_window, max_energy) + binding_temp(e_scale, n_eigen, N_spin, N_k) = & + gaussian(be_temp, photo_bindenergy_broadening, bind_energy(e_scale)) + end do + end do + end do + end do + + call prepare_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + total_be_contribs = 0.0_dp + + if (index(photo_model, '3step') .gt. 0) then + ! Emission probability for all explicitly considered atoms + call photo_calculate_delta(delta_temp, .false.) + do atom = 1, max_atoms + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen_final = min_index_unocc(N_spin, N_k), nbands + final_fd = 1 - fermi_dirac(n_eigen_final, N_spin, N_k) + do n_eigen_init = 1, n_eigen_final - 1 + idx_center = ceiling((efermi - band_energy(n_eigen_init, N_spin, N_k))*1000) + 501 + e_min = max(idx_center - idx_window, 1) + e_max = min(idx_center + idx_window, max_energy) + temp_contribution = & + qe_factor*photo_matrix_weights(n_eigen_init, n_eigen_final, N_spin, N_k) & + *delta_temp(n_eigen_init, n_eigen_final, N_spin, N_k)*transmit_prob(n_eigen_final, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k)*(I_layer(box_atom(atom), current_photo_energy_index)) & + *fermi_dirac(n_eigen_init, N_spin, N_k)*final_fd & + *(pdos_weights_atoms(n_eigen_init, N_spin, N_k, atom_order(atom)) & + /pdos_weights_k_band(n_eigen_init, N_spin, N_k)) & + *(1.0_dp + field_emission(n_eigen_final, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = arpes_mask(gdx, n_eigen_init, N_spin, N_k) & + *gkgrid_weight(gdx, n_eigen_init, N_spin, N_k) & + *electron_esc(gdx, n_eigen_init, N_spin, N_k, atom) & + *emission_gauss(gdx, n_eigen_init, N_spin, N_k) + qe_contrib = temp_contribution*gk_factor + total_be_contribs = total_be_contribs + qe_contrib + weighted_be_atom(e_min:e_max, atom) = & + weighted_be_atom(e_min:e_max, atom) + qe_contrib*binding_temp(e_min:e_max, n_eigen_init, N_spin, N_k) + end do ! gk + end do ! band_initial + end do ! bands_final + end do ! spins + end do ! kpts + end do ! atoms + + ! Emission probability for the extended bulk slab + call photo_calculate_delta(delta_temp, .true.) + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen_final = min_index_unocc(N_spin, N_k), nbands + final_fd = 1 - fermi_dirac(n_eigen_final, N_spin, N_k) + do n_eigen_init = 1, n_eigen_final - 1 + idx_center = ceiling((efermi - band_energy(n_eigen_init, N_spin, N_k))*1000) + 500 + e_min = max(idx_center - idx_window, 1) + e_max = min(idx_center + idx_window, max_energy) + temp_contribution = & + (qe_factor*photo_matrix_weights(n_eigen_init, n_eigen_final, N_spin, N_k) & + *delta_temp(n_eigen_init, n_eigen_final, N_spin, N_k) & + *transmit_prob(n_eigen_final, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k) & + *fermi_dirac(n_eigen_init, N_spin, N_k)*final_fd & + *(pdos_weights_atoms(n_eigen_init, N_spin, N_k, atom_order(max_atoms)) & + /pdos_weights_k_band(n_eigen_init, N_spin, N_k))) & + *(1.0_dp + field_emission(n_eigen_final, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = arpes_mask(gdx, n_eigen_init, N_spin, N_k) & + *gkgrid_weight(gdx, n_eigen_init, N_spin, N_k) & + *electron_esc(gdx, n_eigen_init, N_spin, N_k, max_atoms + 1) & + *emission_gauss(gdx, n_eigen_init, N_spin, N_k) + qe_contrib = temp_contribution*gk_factor + total_be_contribs = total_be_contribs + qe_contrib + weighted_be_atom(e_min:e_max, max_atoms + 1) = & + weighted_be_atom(e_min:e_max, max_atoms + 1) + qe_contrib*binding_temp(e_min:e_max, n_eigen_init, N_spin, N_k) + end do ! gk + end do ! band_initial + end do ! bands_final + end do ! spins + end do ! kpts + + elseif (index(photo_model, '1step') .gt. 0) then + do atom = 1, max_atoms + 1 + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + idx_center = ceiling((efermi - band_energy(n_eigen, N_spin, N_k))*1000) + 500 + idx_window = ceiling(photo_bindenergy_broadening*window_width*1000) + e_min = max(idx_center - idx_window, 1) + e_max = min(idx_center + idx_window, max_energy) + temp_contribution = (qe_factor*foptical_matrix_weights(n_eigen, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k) & + *I_layer(box_atom(atom), current_photo_energy_index) & + *fermi_dirac(n_eigen, N_spin, N_k) & + *(pdos_weights_atoms(n_eigen, N_spin, N_k, atom_order(atom)) & + /pdos_weights_k_band(n_eigen, N_spin, N_k))) & + *(1.0_dp + field_emission(n_eigen, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = arpes_mask(gdx, n_eigen, N_spin, N_k) & + *gkgrid_weight(gdx, n_eigen, N_spin, N_k) & + *electron_esc(gdx, n_eigen, N_spin, N_k, atom) & + *emission_gauss(gdx, n_eigen, N_spin, N_k) + qe_contrib = temp_contribution*gk_factor + total_be_contribs = total_be_contribs + qe_contrib + weighted_be_atom(e_min:e_max, atom) = & + weighted_be_atom(e_min:e_max, atom) + binding_temp(e_min:e_max, n_eigen, N_spin, N_k)*qe_contrib + end do ! gk + end do ! bands + end do ! spins + end do ! kpts + end do ! atoms + end if + + ! Reverse memory mapping order for smoother printing to file + allocate (qe_atom(max_atoms + 1, max_energy), stat=ierr) + if (ierr /= 0) call io_error('Error: write_qe_tensor - allocation of qe_atom failed') + qe_atom = 0.0_dp + do e_scale = 1, max_energy + do atom = 1, max_atoms + 1 + qe_atom(atom, e_scale) = weighted_be_atom(e_scale, atom) + end do + end do + + ! Gather data from nodes + call comms_reduce(qe_atom(1, 1), max_energy*(max_atoms + 1), "SUM") + call comms_reduce(total_be_contribs, 1, "SUM") + + if (on_root) then + total_weighted = sum(qe_atom(:, :)) + ! Rescale the broadened contributions array + ! to the sum of unbroadened contributions + if (total_weighted .gt. 0.0_dp) then + qe_norm = total_be_contribs/total_weighted + else + qe_norm = 1.0_dp + end if + qe_atom = qe_atom*qe_norm + + write (char_e, '(F7.3)') temp_photon_energy + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))// & + '_bindenergy_curve.dat' + write (stdout, '(1x,a)') '| Writing out to *SEEDNAME*_'//trim(photo_model)//'_' & + //trim(adjustl(char_e))//'_bindenergy_curve.dat' + binding_unit = io_file_unit() + open (unit=binding_unit, action='write', file=filename) + + call io_date(cdate, ctime) + write (binding_unit, '(1x,a60,a11,a4,a9)') '## OptaDOS Photoemission: Printing Broadened Binding Energy on ',& + & cdate, ' at ', ctime + write (binding_unit, '(1x,a13,a)') '## Seedname: ', trim(adjustl(seedname)) + write (binding_unit, '(1x,a24,a12)') '## Photoemission Model: ', trim(adjustl(photo_model)) + write (binding_unit, '(1x,a31,a12)') '## Transverse Momentum Model : ', trim(adjustl(photo_momentum)) + write (binding_unit, '(1x,a23,f7.3)') '## Photon Energy [eV]: ', temp_photon_energy + write (binding_unit, '(1x,a21,a15)') '## Optics Geometry : ', trim(adjustl(optics_geom)) + write (binding_unit, '(1x,a39,3(1x,f10.5))') '## Optics q-dir vector [unnormalised] :', optics_qdir(1:3) + write (binding_unit, '(1x,a35,f9.5)') '## Binding Energy Broadening [eV]: ', photo_bindenergy_broadening + write (binding_unit, '(1x,a64,2(1x,f7.2))') '## Emission angle theta min, max (w.r.t. surface normal) [deg]: ', & + photo_theta_min, photo_theta_max + write (binding_unit, '(1x,a54,2(1x,f7.2))') '## Emission angle phi min, max (w.r.t. x-axis) [deg]: ', & + photo_phi_min, photo_phi_max + write (binding_unit, '(1x,a34,f9.5)') '## Fermi Energy Ekin offset [eV]: ', (temp_photon_energy - work_function_eff) + write (binding_unit, '(1x,a66,1x,a50)') '## Binding Energy (EB) [eV] | Total QE from sum(atoms + bulk) @ EB',& + &'| Contributions from: atom1 | atom2 | ... | bulk |' + + write (out_string, '(a,I0,"(1x,",a,")")') "1x,ES25.6E2,", max_atoms + 2, "ES25.12E3" + do e_scale = 1, max_energy + write (binding_unit, '('//trim(out_string)//')') bind_energy(e_scale), & + sum(qe_atom(1:max_atoms + 1, e_scale)), qe_atom(1:max_atoms + 1, e_scale) + end do + + close (unit=binding_unit) + end if + + deallocate (qe_atom, stat=ierr) + if (ierr /= 0) call io_error('Error: binding_energy_curve - failed to deallocate qe_atom') + + deallocate (binding_temp, stat=ierr) + if (ierr /= 0) call io_error('Error: binding_energy_curve - failed to deallocate binding_temp') + + deallocate (bind_energy, stat=ierr) + if (ierr /= 0) call io_error('Error: binding_energy_curve - failed to deallocate bind_energy') + + deallocate (weighted_be_atom, stat=ierr) + if (ierr /= 0) call io_error('Error: binding_energy_curve - failed to deallocate weighted_be_atom') + + call deallocate_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a40,19x,f11.3,a8)') '+ Time to calculate binding energy curve', time1 - time0, ' (sec) +' + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + end if + end subroutine binding_energy_curve + + subroutine kinetic_energy_momentum_map + !*=============================================================================== + ! This subroutine calculates a binding energy vs reciprocal transverse momentum + ! map of the gaussian broadened band contributions and writes it to a file. + ! Can be thought of the bandstructure projection along the transverse diagonal + ! showing the contributions of emitting bands projected onto that diagonal. + ! written by Felix Mildner, after May 2025 + !=============================================================================== + use od_cell, only: num_kpoints_on_node, cell_calc_kpoint_r_cart, kpoint_r_cart, kpoint_grid_dim, recip_lattice + use od_electronic, only: nbands, nspins + use od_parameters, only: photo_model, photo_theta_min, photo_theta_max, photo_momentum, photo_phi_min, & + photo_phi_max, photo_bindenergy_broadening, iprint, photo_pmat_bin_width, optics_geom, optics_qdir + use od_algorithms, only: gaussian + use od_comms, only: my_node_id, comms_reduce, comms_bcast, on_root + use od_io, only: io_error, io_file_unit, stdout, io_time, io_date, seedname + use od_constants, only: inv_sqrt_two_pi, kB, rad_to_deg, twopi, e_mass, hbar, ev_to_j + implicit none + + real(kind=dp), allocatable, dimension(:, :, :) :: fermi_dirac + real(kind=dp), allocatable, dimension(:, :, :, :) :: emission_gauss + real(kind=dp), allocatable, dimension(:, :, :, :) :: arpes_mask + real(kind=dp), allocatable, dimension(:) :: gauss_k + + integer :: i, N_k, N_spin, n_eigen_init, n_eigen, n_eigen_final, atom, kdx, edx, ierr, window_width, & + matrix_unit, k_window, e_window, center_bin_e, center_bin_k, kdx_min, kdx_max, edx_min, edx_max + real(kind=dp) :: step(1:2), sub_cell_length(1:2) + real(kind=dp) :: k_broadening, temp_k, min_e, gauss_e, e_temp, qe_contrib, & + total_weighted, qe_norm, qe_factor, gk, time0, time1 + + character(len=100) :: out_string + character(len=99) :: filename + character(len=10) :: char_e + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + + time0 = io_time() + if (on_root) then + write (stdout, '(1x,a78)') '+--------- Starting Binding Energy vs Transverse P Map Calculation ----------+' + call flush(stdout) + end if + ! We are redoing parts of the QE calculation, so we need these factors + qe_factor = 1.0_dp/(cell_area) + ! How many standard deviations out from the center should the Gaussian broadening be summed up? + max_energy = int((temp_photon_energy - work_function_eff)*1000) + 500 + if (max_energy .lt. -250) then + write (stdout, '(1x,a78)') '+-------------- No E_kin vs p_trans map calculated - returning --------------+' + return + end if + + call cell_calc_kpoint_r_cart + step(:) = 0.5_dp/real(kpoint_grid_dim(1:2), dp) + do i = 1, 2 + sub_cell_length(i) = sqrt(recip_lattice(i, 1)**2 + recip_lattice(i, 2)**2 + recip_lattice(i, 3)**2)*step(i) + end do + ! diagonal distance between MP points in reciprocal space divided by 2*2*sqrt(2*ln(2)) + ! so that FWHM = the step distance between the kpoints + k_broadening = sqrt(sub_cell_length(1)**2 + sub_cell_length(2)**2)/(4.70964009_dp) + + ! calculate the number of bins to go left and right of center + ! set to 8 standard deviations (width) of a gaussian function + window_width = 6 + k_window = window_width*ceiling(k_broadening/photo_pmat_bin_width) + e_window = window_width*ceiling(photo_bindenergy_broadening/photo_pmat_bin_width) + ! get the maximum transverse k value + max_k_transverse = 0.0_dp + do N_k = 1, num_kpoints_on_node(my_node_id) + temp_k = sqrt(kpoint_r_cart(1, N_k)**2 + kpoint_r_cart(2, N_k)**2) + max_k_transverse = max(max_k_transverse, temp_k) + end do + call comms_reduce(max_k_transverse, 1, "MAX") + call comms_bcast(max_k_transverse, 1) + ! Get max bin with some allowance + max_bin_k = ceiling((max_k_transverse + 0.2)/photo_pmat_bin_width) + + ! calculating upper bound of energy range with some extra for plotting + max_e_kinetic = temp_photon_energy - work_function_eff + plot_extra_upper + ! calculating lower bound of energy range + ! Restrict lower E_kinetic bound to either -0.25 eV or (minimal E_kinetic - 0.25 eV) + ! This makes sure the program does not print huge matrices at higher photon energies + min_e = max(minval(E_kinetic) - 0.25_dp, -0.25_dp) + call comms_reduce(min_e, 1, 'MIN') + call comms_bcast(min_e, 1) + max_bin_e = ceiling((max_e_kinetic - min_e)/photo_pmat_bin_width) + + if (max_bin_e .lt. 0 .or. max_bin_k .lt. 0) then + write (stdout, '(1x,a78)') '+-------------------- map array size negative - returning -------------------+' + return + end if + + ! set up the matrix of energy vs transverse k + allocate (ekin_k_matrix(max_bin_k, max_bin_e), stat=ierr) + if (ierr /= 0) call io_error('Error: kinetic_energy_momentum_map - allocation of ekin_k_matrix failed') + ekin_k_matrix = 0.0_dp + + allocate (gauss_k(max_bin_k), stat=ierr) + if (ierr /= 0) call io_error('Error: kinetic_energy_momentum_map - allocation of gauss_k failed') + gauss_k = 0.0_dp + + call prepare_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + + if (index(photo_model, '3step') .gt. 0) then + do atom = 1, max_atoms + do N_k = 1, num_kpoints_on_node(my_node_id) + temp_k = sqrt(kpoint_r_cart(1, N_k)**2 + kpoint_r_cart(2, N_k)**2) + ! calculate the bin position in k and e + center_bin_k = ceiling(temp_k/photo_pmat_bin_width) + kdx_min = max(center_bin_k - k_window, 1) + kdx_max = min(center_bin_k + k_window, max_bin_k) + gk = (kdx_min - 1)*photo_pmat_bin_width + do kdx = kdx_min, kdx_max + gauss_k(kdx) = gaussian(temp_k, k_broadening, gk) + gk = gk + photo_pmat_bin_width + end do + do N_spin = 1, nspins + do n_eigen_final = min_index_unocc(N_spin, N_k), nbands + do n_eigen_init = 1, n_eigen_final - 1 + qe_contrib = qe_tsm(n_eigen_init, n_eigen_final, N_spin, N_k, atom)*arpes_mask(1, n_eigen_init, N_spin, N_k) + total_be_kmat_contribs = total_be_kmat_contribs + qe_contrib + center_bin_e = ceiling((E_kinetic(1, n_eigen_init, N_spin, N_k) - min_e)/photo_pmat_bin_width) + edx_min = max(center_bin_e - e_window, 1) + edx_max = min(center_bin_e + e_window, max_bin_e) + e_temp = min_e + (edx_min - 1)*photo_pmat_bin_width + do edx = edx_min, edx_max + gauss_e = gaussian(E_kinetic(1, n_eigen_init, N_spin, N_k), photo_bindenergy_broadening, e_temp) + e_temp = e_temp + photo_pmat_bin_width + ekin_k_matrix(kdx_min:kdx_max, edx) = ekin_k_matrix(kdx_min:kdx_max, edx) & + + gauss_e*gauss_k(kdx_min:kdx_max)*qe_contrib + end do ! e_kinetic + end do ! bands_init + end do ! bands_final + end do ! spins + end do ! kpts + end do ! atoms + + do N_k = 1, num_kpoints_on_node(my_node_id) + temp_k = sqrt(kpoint_r_cart(1, N_k)**2 + kpoint_r_cart(2, N_k)**2) + ! calculate the bin position in k and e + center_bin_k = ceiling(temp_k/photo_pmat_bin_width) + kdx_min = max(center_bin_k - k_window, 1) + kdx_max = min(center_bin_k + k_window, max_bin_k) + gk = (kdx_min - 1)*photo_pmat_bin_width + do kdx = kdx_min, kdx_max + gauss_k(kdx) = gaussian(temp_k, k_broadening, gk) + gk = gk + photo_pmat_bin_width + end do + do N_spin = 1, nspins + do n_eigen_final = min_index_unocc(N_spin, N_k), nbands + do n_eigen_init = 1, n_eigen_final - 1 + qe_contrib = qe_tsm(n_eigen_init, n_eigen_final, N_spin, N_k, max_atoms + 1)*arpes_mask(1, n_eigen_init, N_spin, N_k) + total_be_kmat_contribs = total_be_kmat_contribs + qe_contrib + center_bin_e = ceiling((E_kinetic(1, n_eigen_init, N_spin, N_k) - min_e)/photo_pmat_bin_width) + edx_min = max(center_bin_e - e_window, 1) + edx_max = min(center_bin_e + e_window, max_bin_e) + e_temp = min_e + (edx_min - 1)*photo_pmat_bin_width + do edx = edx_min, edx_max + gauss_e = gaussian(E_kinetic(1, n_eigen_init, N_spin, N_k), photo_bindenergy_broadening, e_temp) + e_temp = e_temp + photo_pmat_bin_width + ekin_k_matrix(kdx_min:kdx_max, edx) = ekin_k_matrix(kdx_min:kdx_max, edx) & + + gauss_e*gauss_k(kdx_min:kdx_max)*qe_contrib + end do ! e_kinetic + end do ! bands_init + end do ! bands_final + end do ! spins + end do ! kpts + end if + + if (index(photo_model, '1step') .gt. 0) then + do atom = 1, max_atoms + 1 + do N_k = 1, num_kpoints_on_node(my_node_id) + temp_k = sqrt(kpoint_r_cart(1, N_k)**2 + kpoint_r_cart(2, N_k)**2) + ! calculate the bin position in k and e + center_bin_k = ceiling(temp_k/photo_pmat_bin_width) + kdx_min = max(center_bin_k - k_window, 1) + kdx_max = min(center_bin_k + k_window, max_bin_k) + gk = (kdx_min - 1)*photo_pmat_bin_width + do kdx = kdx_min, kdx_max + gauss_k(kdx) = gaussian(temp_k, k_broadening, gk) + gk = gk + photo_pmat_bin_width + end do + do N_spin = 1, nspins + do n_eigen = 1, nbands + qe_contrib = qe_osm(n_eigen, N_spin, N_k, atom)*arpes_mask(1, n_eigen, N_spin, N_k) + total_be_kmat_contribs = total_be_kmat_contribs + qe_contrib + center_bin_e = ceiling((E_kinetic(1, n_eigen, N_spin, N_k) - min_e)/photo_pmat_bin_width) + edx_min = max(center_bin_e - e_window, 1) + edx_max = min(center_bin_e + e_window, max_bin_e) + e_temp = min_e + (edx_min - 1)*photo_pmat_bin_width + do edx = edx_min, edx_max + gauss_e = gaussian(E_kinetic(1, n_eigen, N_spin, N_k), photo_bindenergy_broadening, e_temp) + e_temp = e_temp + photo_pmat_bin_width + ekin_k_matrix(kdx_min:kdx_max, edx) = ekin_k_matrix(kdx_min:kdx_max, edx) & + + gauss_e*gauss_k(kdx_min:kdx_max)*qe_contrib + end do ! e_kinetic + end do ! bands + end do ! spins + end do ! kpts + end do ! atoms + end if + + call comms_reduce(ekin_k_matrix(1, 1), max_bin_e*max_bin_k, 'SUM') + call comms_reduce(total_be_kmat_contribs, 1, 'SUM') + + if (on_root) then + total_weighted = sum(ekin_k_matrix(:, :)) + ! Rescale the broadened contributions array + ! to the sum of unbroadened contributions + if (total_weighted .gt. 0.0_dp) then + qe_norm = total_be_kmat_contribs/total_weighted + else + qe_norm = 1.0_dp + end if + ekin_k_matrix = ekin_k_matrix*qe_norm + + write (char_e, '(F7.3)') temp_photon_energy + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))// & + '_Ekin_ptrans_map.dat' + write (stdout, '(1x,a)') '| Writing out to *SEEDNAME*_'//trim(photo_model)//'_' & + //trim(adjustl(char_e))//'_Ekin_ptrans_map.dat' + matrix_unit = io_file_unit() + open (unit=matrix_unit, action='write', file=filename) + + call io_date(cdate, ctime) + write (matrix_unit, '(a64,a11,a4,a9)') '## OptaDOS Photoemission: Kinetic Energy vs P_transverse matrix ',& + & cdate, ' at ', ctime + write (matrix_unit, '(a14,a)') '## Seedname : ', trim(adjustl(seedname)) + write (matrix_unit, '(a25,a12)') '## Photoemission Model : ', trim(adjustl(photo_model)) + write (matrix_unit, '(a31,a12)') '## Transverse Momentum Model : ', trim(adjustl(photo_momentum)) + write (matrix_unit, '(a24,f7.3)') '## Photon Energy [eV] : ', temp_photon_energy + write (matrix_unit, '(a21,a15)') '## Optics Geometry : ', trim(adjustl(optics_geom)) + write (matrix_unit, '(a39,3(1x,f10.5))') '## Optics q-dir vector [unnormalised] :', optics_qdir(1:3) + write (matrix_unit, '(a36,f9.5)') '## Binding Energy Broadening [eV] : ', photo_bindenergy_broadening + write (matrix_unit, '(a65,2(1x,f7.2))') '## Emission angle theta min, max (w.r.t. surface normal) [deg] : ', & + photo_theta_min, photo_theta_max + write (matrix_unit, '(a55,2(1x,f7.2))') '## Emission angle phi min, max (w.r.t. x-axis) [deg] : ', & + photo_phi_min, photo_phi_max + write (matrix_unit, '(a35,f9.5)') '## Fermi Energy Ekin offset [eV] : ', max_e_kinetic - plot_extra_upper + write (matrix_unit, '(a34,f9.5)') '## Max k_transverse value [1/A] : ', max_k_transverse + write (matrix_unit, '(a20,f9.5)') '## Bin width [eV] : ', photo_pmat_bin_width + write (matrix_unit, '(a19,2(1x,I10),a2)') '## Matrix Shape : (', max_bin_e, max_bin_k, ' )' + + write (out_string, '(I0,"(1x,",a,")")') max_bin_k, 'ES25.12E3' + do edx = 1, max_bin_e + write (matrix_unit, '('//trim(out_string)//')') (ekin_k_matrix(kdx, edx), kdx=1, max_bin_k) + end do + + close (unit=matrix_unit) + end if + ! Safety comms sync + call comms_bcast(qe_norm, 1) + + deallocate (gauss_k, stat=ierr) + if (ierr /= 0) call io_error('Error : kinetic_energy_momentum_map - failed to deallocate gauss_k') + deallocate (ekin_k_matrix, stat=ierr) + if (ierr /= 0) call io_error('Error: kinetic_energy_momentum_map - failed to deallocate ekin_k_matrix') + call deallocate_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a46,13x,f11.3,a8)') '+ Time to calculate kinetic energy p_trans map', time1 - time0, ' (sec) +' + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + call flush(stdout) + end if + end subroutine kinetic_energy_momentum_map + + subroutine kinetic_energy_momentum_map_gkgrid + !*=============================================================================== + ! This subroutine calculates a kinetic energy vs reciprocal transverse momentum + ! map of the gaussian broadened band contributions and writes it to a file. + ! This is the optimised version for the photo_momentum option to allow supercell + ! calculations. Can be thought of the bandstructure projection along the + ! transverse diagonal showing the contributions of emitting bands. + ! written by Felix Mildner, after May 2025 + !=============================================================================== + use od_cell, only: num_kpoints_on_node, cell_calc_kpoint_r_cart, kpoint_weight, & + kpoint_grid_dim, recip_lattice + use od_electronic, only: nbands, nspins, electrons_per_state, transmit_prob, & + photo_gkgrid, elec_read_gk_grid + use od_parameters, only: photo_model, photo_theta_min, photo_theta_max, photo_momentum, photo_phi_min, & + photo_phi_max, photo_bindenergy_broadening, iprint, photo_pmat_bin_width, optics_geom, optics_qdir + use od_algorithms, only: gaussian + use od_comms, only: my_node_id, comms_reduce, comms_bcast, on_root + use od_io, only: io_error, io_file_unit, stdout, io_time, io_date, seedname + use od_constants, only: inv_sqrt_two_pi, kB, rad_to_deg, twopi, e_mass, hbar, ev_to_j + implicit none + + integer :: i, N_k, N_spin, n_eigen_init, n_eigen, n_eigen_final, atom, kdx, edx, gdx, ierr + integer :: window_width, matrix_unit + integer :: k_window, e_window, center_bin_e, center_bin_k, kdx_min, kdx_max, edx_min, edx_max + real(kind=dp) :: temp_contribution, gk_factor, qe_factor, gk + real(kind=dp) :: step(1:2), sub_cell_length(1:2), k_broadening, temp_k, min_e, gauss_e, e_temp + real(kind=dp) :: final_fd, qe_contrib, total_weighted, qe_norm + real(kind=dp) :: time0, time1 + + real(kind=dp), allocatable, dimension(:, :, :) :: fermi_dirac + real(kind=dp), allocatable, dimension(:, :, :, :) :: emission_gauss + real(kind=dp), allocatable, dimension(:, :, :, :) :: arpes_mask + real(kind=dp), allocatable, dimension(:, :, :, :) :: delta_temp + real(kind=dp), allocatable, dimension(:) :: gauss_k + + character(len=100) :: out_string + character(len=99) :: filename + character(len=10) :: char_e + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + + time0 = io_time() + if (on_root) then + write (stdout, '(1x,a78)') '+--------- Starting Binding Energy vs Transverse P Map Calculation ----------+' + call flush(stdout) + end if + ! We are redoing parts of the QE calculation, so we need these factors + qe_factor = 1.0_dp/(cell_area) + ! How many standard deviations out from the center should the Gaussian broadening be summed up? + max_energy = int((temp_photon_energy - work_function_eff)*1000) + 500 + if (max_energy .lt. -250) then + write (stdout, '(1x,a78)') '+-------------- No E_kin vs p_trans map calculated - returning --------------+' + return + end if + + call cell_calc_kpoint_r_cart + step(:) = 0.5_dp/real(kpoint_grid_dim(1:2), dp) + do i = 1, 2 + sub_cell_length(i) = sqrt(recip_lattice(i, 1)**2 + recip_lattice(i, 2)**2 + recip_lattice(i, 3)**2)*step(i) + end do + ! diagonal distance between MP points in reciprocal space divided by 2*2*sqrt(2*ln(2))=4.70964... + ! so that FWHM = the step distance between the kpoints + k_broadening = sqrt(sub_cell_length(1)**2 + sub_cell_length(2)**2)/(4.70964009_dp) + + ! calculate the number of bins to go left and right of center + ! set to 8 standard deviations (width) of a gaussian function + window_width = 6 + k_window = window_width*ceiling(k_broadening/photo_pmat_bin_width) + e_window = window_width*ceiling(photo_bindenergy_broadening/photo_pmat_bin_width) + ! get the maximum k as the k of a PW with E_excess+0.5 eV + max_k_transverse = sqrt((2*e_mass*((temp_photon_energy - work_function_eff + 0.5)*ev_to_j))/(hbar*hbar))*1E-10 + max_bin_k = ceiling(max_k_transverse/photo_pmat_bin_width) + + call elec_read_gk_grid() + + ! calculating upper bound of energy range with some extra for plotting + max_e_kinetic = temp_photon_energy - work_function_eff + plot_extra_upper + ! calculating lower bound of energy range + ! Restrict lower E_kinetic bound to either -0.25 eV or minimal E_kinetic + ! This makes sure the program does not print huge matrices at higher photon energies + min_e = max(minval(E_kinetic) - 0.25_dp, -0.25_dp) + call comms_reduce(min_e, 1, 'MIN') + call comms_bcast(min_e, 1) + max_bin_e = ceiling((max_e_kinetic - min_e)/photo_pmat_bin_width) + + if (max_bin_e .lt. 0 .or. max_bin_k .lt. 0) then + write (stdout, '(1x,a78)') '+-------------------- map array size negative - returning -------------------+' + return + end if + + ! set up the matrix of energy vs transverse k + allocate (ekin_k_matrix(max_bin_k, max_bin_e), stat=ierr) + if (ierr /= 0) call io_error('Error: kinetic_energy_momentum_map_gkgrid - allocation of ekin_k_matrix failed') + ekin_k_matrix = 0.0_dp + + allocate (gauss_k(max_bin_k), stat=ierr) + if (ierr /= 0) call io_error('Error: kinetic_energy_momentum_map_gkgrid - allocation of gauss_k failed') + gauss_k = 0.0_dp + + call prepare_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + + if (index(photo_model, '3step') .gt. 0) then + + call photo_calculate_delta(delta_temp, .false.) + do atom = 1, max_atoms + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen_final = 2, nbands + final_fd = 1 - fermi_dirac(n_eigen_final, N_spin, N_k) + do n_eigen_init = 1, n_eigen_final - 1 + temp_contribution = & + qe_factor*photo_matrix_weights(n_eigen_init, n_eigen_final, N_spin, N_k) & + *delta_temp(n_eigen_init, n_eigen_final, N_spin, N_k)*transmit_prob(n_eigen_final, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k)*I_layer(box_atom(atom), current_photo_energy_index) & + *fermi_dirac(n_eigen_init, N_spin, N_k)*final_fd & + *(pdos_weights_atoms(n_eigen_init, N_spin, N_k, atom_order(atom)) & + /pdos_weights_k_band(n_eigen_init, N_spin, N_k)) & + *(1.0_dp + field_emission(n_eigen_final, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = arpes_mask(gdx, n_eigen_init, N_spin, N_k) & + *gkgrid_weight(gdx, n_eigen_init, N_spin, N_k) & + *electron_esc(gdx, n_eigen_init, N_spin, N_k, atom) & + *emission_gauss(gdx, n_eigen_init, N_spin, N_k) + qe_contrib = temp_contribution*gk_factor + total_be_kmat_contribs = total_be_kmat_contribs + qe_contrib + + temp_k = sqrt(photo_gkgrid(1, gdx, n_eigen_init, N_spin, N_k)**2 + & + photo_gkgrid(2, gdx, n_eigen_init, N_spin, N_k)**2) + center_bin_k = ceiling(temp_k/photo_pmat_bin_width) + kdx_min = max(center_bin_k - k_window, 1) + kdx_max = min(center_bin_k + k_window, max_bin_k) + gk = (kdx_min - 1)*photo_pmat_bin_width + do kdx = kdx_min, kdx_max + gauss_k(kdx) = gaussian(temp_k, k_broadening, gk) + gk = gk + photo_pmat_bin_width + end do + + center_bin_e = ceiling((E_kinetic(gdx, n_eigen_init, N_spin, N_k) - min_e)/photo_pmat_bin_width) + edx_min = max(center_bin_e - e_window, 1) + edx_max = min(center_bin_e + e_window, max_bin_e) + e_temp = min_e + (edx_min - 1)*photo_pmat_bin_width + do edx = edx_min, edx_max + gauss_e = gaussian(E_kinetic(gdx, n_eigen_init, N_spin, N_k), photo_bindenergy_broadening, & + e_temp) + e_temp = e_temp + photo_pmat_bin_width + ekin_k_matrix(kdx_min:kdx_max, edx) = & + ekin_k_matrix(kdx_min:kdx_max, edx) + gauss_e*gauss_k(kdx_min:kdx_max)*qe_contrib + end do ! e_kinetic + end do ! gk + end do ! band_init + end do ! band_final + end do ! spins + end do ! kpts + end do ! atoms + + call photo_calculate_delta(delta_temp, .true.) + + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen_final = 2, nbands + final_fd = 1 - fermi_dirac(n_eigen_final, N_spin, N_k) + do n_eigen_init = 1, n_eigen_final - 1 + temp_contribution = & + (qe_factor*photo_matrix_weights(n_eigen_init, n_eigen_final, N_spin, N_k) & + *delta_temp(n_eigen_init, n_eigen_final, N_spin, N_k) & + *transmit_prob(n_eigen_final, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k) & + *fermi_dirac(n_eigen_init, N_spin, N_k)*final_fd & + *(pdos_weights_atoms(n_eigen_init, N_spin, N_k, atom_order(max_atoms)) & + /pdos_weights_k_band(n_eigen_init, N_spin, N_k))) & + *(1.0_dp + field_emission(n_eigen_final, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = arpes_mask(gdx, n_eigen_init, N_spin, N_k) & + *gkgrid_weight(gdx, n_eigen_init, N_spin, N_k) & + *electron_esc(gdx, n_eigen_init, N_spin, N_k, max_atoms + 1) & + *emission_gauss(gdx, n_eigen_init, N_spin, N_k) + qe_contrib = temp_contribution*gk_factor + total_be_kmat_contribs = total_be_kmat_contribs + qe_contrib + + temp_k = sqrt(photo_gkgrid(1, gdx, n_eigen_init, N_spin, N_k)**2 & + + photo_gkgrid(2, gdx, n_eigen_init, N_spin, N_k)**2) + center_bin_k = ceiling(temp_k/photo_pmat_bin_width) + kdx_min = max(center_bin_k - k_window, 1) + kdx_max = min(center_bin_k + k_window, max_bin_k) + gk = (kdx_min - 1)*photo_pmat_bin_width + do kdx = kdx_min, kdx_max + gauss_k(kdx) = gaussian(temp_k, k_broadening, gk) + gk = gk + photo_pmat_bin_width + end do + + center_bin_e = ceiling((E_kinetic(gdx, n_eigen_init, N_spin, N_k) - min_e)/photo_pmat_bin_width) + edx_min = max(center_bin_e - e_window, 1) + edx_max = min(center_bin_e + e_window, max_bin_e) + e_temp = min_e + (edx_min - 1)*photo_pmat_bin_width + do edx = edx_min, edx_max + gauss_e = gaussian(E_kinetic(gdx, n_eigen_init, N_spin, N_k), photo_bindenergy_broadening, & + e_temp) + e_temp = e_temp + photo_pmat_bin_width + ekin_k_matrix(kdx_min:kdx_max, edx) = & + ekin_k_matrix(kdx_min:kdx_max, edx) + gauss_e*gauss_k(kdx_min:kdx_max)*qe_contrib + end do ! e_kinetic + end do ! gk + end do ! band_init + end do ! band_final + end do ! spins + end do ! kpts + end if + + if (index(photo_model, '1step') .gt. 0) then + do atom = 1, max_atoms + 1 + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + temp_contribution = (qe_factor*foptical_matrix_weights(n_eigen, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k) & + *I_layer(box_atom(atom), current_photo_energy_index) & + *fermi_dirac(n_eigen, N_spin, N_k) & + *(pdos_weights_atoms(n_eigen, N_spin, N_k, atom_order(atom)) & + /pdos_weights_k_band(n_eigen, N_spin, N_k))) & + *(1.0_dp + field_emission(n_eigen, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = arpes_mask(gdx, n_eigen, N_spin, N_k) & + *gkgrid_weight(gdx, n_eigen, N_spin, N_k) & + *electron_esc(gdx, n_eigen, N_spin, N_k, atom) & + *emission_gauss(gdx, n_eigen, N_spin, N_k) + qe_contrib = temp_contribution*gk_factor + total_be_kmat_contribs = total_be_kmat_contribs + qe_contrib + + temp_k = sqrt(photo_gkgrid(1, gdx, n_eigen, N_spin, N_k)**2 + photo_gkgrid(2, gdx, n_eigen, N_spin, N_k)**2) + center_bin_k = ceiling(temp_k/photo_pmat_bin_width) + kdx_min = max(center_bin_k - k_window, 1) + kdx_max = min(center_bin_k + k_window, max_bin_k) + gk = (kdx_min - 1)*photo_pmat_bin_width + do kdx = kdx_min, kdx_max + gauss_k(kdx) = gaussian(temp_k, k_broadening, gk) + gk = gk + photo_pmat_bin_width + end do + + center_bin_e = ceiling((E_kinetic(gdx, n_eigen, N_spin, N_k) - min_e)/photo_pmat_bin_width) + edx_min = max(center_bin_e - e_window, 1) + edx_max = min(center_bin_e + e_window, max_bin_e) + e_temp = min_e + (edx_min - 1)*photo_pmat_bin_width + do edx = edx_min, edx_max + gauss_e = gaussian(E_kinetic(gdx, n_eigen, N_spin, N_k), photo_bindenergy_broadening, e_temp) + e_temp = e_temp + photo_pmat_bin_width + ekin_k_matrix(kdx_min:kdx_max, edx) = & + ekin_k_matrix(kdx_min:kdx_max, edx) + gauss_e*gauss_k(kdx_min:kdx_max)*qe_contrib + end do ! e_kinetic + end do ! gk + end do ! bands + end do ! spins + end do ! kpts + end do ! atoms + end if + + call comms_reduce(ekin_k_matrix(1, 1), max_bin_e*max_bin_k, 'SUM') + call comms_reduce(total_be_kmat_contribs, 1, 'SUM') + + if (on_root) then + total_weighted = sum(ekin_k_matrix(:, :)) + if (total_weighted .gt. 0.0_dp) then + qe_norm = total_be_kmat_contribs/total_weighted + else + qe_norm = 1.0_dp + end if + ekin_k_matrix = ekin_k_matrix*qe_norm + + write (char_e, '(F7.3)') temp_photon_energy + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))// & + '_Ekin_ptrans_map.dat' + write (stdout, '(1x,a)') '| Writing out to *SEEDNAME*_'//trim(photo_model)//'_' & + //trim(adjustl(char_e))//'_Ebind_ptrans_map.dat' + matrix_unit = io_file_unit() + open (unit=matrix_unit, action='write', file=filename) + call io_date(cdate, ctime) + + write (matrix_unit, '(a56,a11,a4,a9)') '## OptaDOS Photoemission: Energy vs P_transverse matrix ',& + & cdate, ' at ', ctime + write (matrix_unit, '(a14,a)') '## Seedname : ', trim(adjustl(seedname)) + write (matrix_unit, '(a25,a12)') '## Photoemission Model : ', trim(adjustl(photo_model)) + write (matrix_unit, '(a31,a12)') '## Transverse Momentum Model : ', trim(adjustl(photo_momentum)) + write (matrix_unit, '(a24,f7.3)') '## Photon Energy [eV] : ', temp_photon_energy + write (matrix_unit, '(a21,a15)') '## Optics Geometry : ', trim(adjustl(optics_geom)) + write (matrix_unit, '(a39,3(1x,f10.5))') '## Optics q-dir vector [unnormalised] :', optics_qdir(1:3) + write (matrix_unit, '(a36,f9.5)') '## Binding Energy Broadening [eV] : ', photo_bindenergy_broadening + write (matrix_unit, '(a65,2(1x,f7.2))') '## Emission angle theta min, max (w.r.t. surface normal) [deg] : ', & + photo_theta_min, photo_theta_max + write (matrix_unit, '(a55,2(1x,f7.2))') '## Emission angle phi min, max (w.r.t. x-axis) [deg] : ', & + photo_phi_min, photo_phi_max + write (matrix_unit, '(a35,f9.5)') '## Fermi Energy Ekin offset [eV] : ', max_e_kinetic - plot_extra_upper + write (matrix_unit, '(a34,f9.5)') '## Max k_transverse value [1/A] : ', max_k_transverse + write (matrix_unit, '(a20,f9.5)') '## Bin width [eV] : ', photo_pmat_bin_width + write (matrix_unit, '(a19,2(1x,I10),a2)') '## Matrix Shape : (', max_bin_e, max_bin_k, ' )' + + write (out_string, '(I0,"(1x,",a,")")') max_bin_k, 'ES25.12E3' + do edx = 1, max_bin_e + write (matrix_unit, '('//trim(out_string)//')') (ekin_k_matrix(kdx, edx), kdx=1, max_bin_k) + end do + + close (unit=matrix_unit) + end if + ! Safety comms sync + call comms_bcast(qe_norm, 1) + + deallocate (gauss_k, stat=ierr) + if (ierr /= 0) call io_error('Error : kinetic_energy_momentum_map_gkgrid - failed to deallocate gauss_k') + + deallocate (photo_gkgrid, stat=ierr) + if (ierr /= 0) call io_error('Error : kinetic_energy_momentum_map_gkgrid - failed to deallocate photo_gkgrid') + + deallocate (ekin_k_matrix, stat=ierr) + if (ierr /= 0) call io_error('Error: kinetic_energy_momentum_map_gkgrid - failed to deallocate ekin_k_matrix') + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a40,19x,f11.3,a8)') '+ Time to calculate E_kin vs p_trans map', time1 - time0, ' (sec) +' + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + call flush(stdout) + end if + end subroutine kinetic_energy_momentum_map_gkgrid + + subroutine full_momentum_tensor + !*=============================================================================== + ! This subroutine calculates the px,py,pz momentum tensor of emitted electrons, + ! applies a gaussian broadening to each contribution and writes it to a file. + ! written by Felix Mildner, after May 2025 + !=============================================================================== + use od_cell, only: num_kpoints_on_node, cell_calc_kpoint_r_cart, kpoint_r_cart, kpoint_weight, & + kpoint_grid_dim, recip_lattice, num_crystal_symmetry_operations, crystal_symmetry_operations + use od_electronic, only: nbands, nspins + use od_parameters, only: photo_model, photo_theta_min, photo_theta_max, photo_momentum, photo_phi_min, & + photo_phi_max, photo_bindenergy_broadening, iprint, photo_pmat_bin_width, devel_flag, optics_geom, & + optics_qdir, photo_momentum + use od_algorithms, only: gaussian + use od_comms, only: my_node_id, comms_reduce, comms_bcast, on_root + use od_io, only: io_error, io_file_unit, stdout, io_time, io_date, seedname + use od_constants, only: inv_sqrt_two_pi, kB, rad_to_deg, twopi, e_mass, ev_to_j, hbar + implicit none + + integer :: i, N_k, N_spin, n_eigen_init, n_eigen, atom, ierr + integer :: matrix_unit, total_ks, nsymm_op, x_center, y_center, z_center, xdx, ydx, zdx + integer :: xdx_offset, ydx_offset, zdx_offset, xdx_window, ydx_window, zdx_window + integer :: xdx_min, xdx_max, ydx_min, ydx_max, zdx_min, zdx_max, window_width + real(kind=dp), allocatable, dimension(:, :, :, :) :: arpes_mask + real(kind=dp), allocatable, dimension(:, :, :, :) :: emission_gauss + real(kind=dp), allocatable, dimension(:, :, :) :: fermi_dirac + real(kind=dp), allocatable, dimension(:, :, :) :: p_z + real(kind=dp), allocatable, dimension(:, :) :: gauss_xy + real(kind=dp), allocatable, dimension(:) :: gauss_y, gauss_x + real(kind=dp) :: step(1:2), sub_cell_length(1:2), temp_mat(2, 2), current_k(2) + real(kind=dp) :: qe_contrib, gauss_z, total_weighted, qe_norm + real(kind=dp) :: kx_broadening, ky_broadening, kz_broadening, k_prefactor + real(kind=dp) :: z_max, z_min, xy_max, wave_prefactor, etemp, min_e + character(len=100) :: out_string + character(len=99) :: filename + character(len=10) :: char_e + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + real(kind=dp) :: time0, time1 + + time0 = io_time() + if (on_root) then + write (stdout, '(1x,a78)') '+---------------- Starting Full Momentum Tensor Calculation -----------------+' + call flush(stdout) + end if + if (photo_momentum == 'gkgrid') then + if (on_root) write (stdout, '(1x,a78)') '+----------- Tensor Calculation with Gkgrid scheme not implemented ----------+' + return + end if + ! get kinetic energy at efermi for reference + max_e_kinetic = temp_photon_energy - work_function_eff + if (max_e_kinetic .lt. -0.25_dp) then + if (on_root) write (stdout, '(1x,a78)') '+-------------- Max. E_kinetic .lt. -0.25eV; no tensor calculated -------------+' + return + end if + + wave_prefactor = 2*e_mass/(hbar**2) + + ! calculating lower bound of energy range + total_ks = kpoint_grid_dim(1)*kpoint_grid_dim(2) + do i = 1, 2 + step(i) = 0.5_dp/real(kpoint_grid_dim(i), dp) + sub_cell_length(i) = sqrt(recip_lattice(i, 1)**2 + recip_lattice(i, 2)**2 + recip_lattice(i, 3)**2)*step(i) + end do + + ! diagonal distance between MP points in reciprocal space divided by 2*2*sqrt(2*ln(2)) so that + ! the FWHM = 1/2 the step distance between the kpoints + kx_broadening = sub_cell_length(1)/(4.70964009_dp) + ky_broadening = sub_cell_length(2)/(4.70964009_dp) + ! kz_broadening = photo_bindenergy_broadening[1/A]/(4.70964009_dp) + kz_broadening = sqrt((2*e_mass*(photo_bindenergy_broadening*ev_to_j))/(hbar*hbar))*1E-10/(4.70964009_dp) + + ! calculate the number of bins to go left and right + ! set to 8 standard deviations (width) of a gaussian function + window_width = 6 + xdx_window = ceiling(window_width*kx_broadening/photo_pmat_bin_width) + ydx_window = ceiling(window_width*ky_broadening/photo_pmat_bin_width) + zdx_window = ceiling(window_width*kz_broadening/photo_pmat_bin_width) + + call cell_calc_kpoint_r_cart + z_max = sqrt((2*e_mass*((max_e_kinetic + 0.5)*ev_to_j))/(hbar*hbar))*1E-10 + min_e = max(minval(E_kinetic) - 0.25_dp, 0.0_dp) + z_min = sqrt((2*e_mass*((min_e)*ev_to_j))/(hbar*hbar))*1E-10 + xy_max = min((abs(maxval(kpoint_r_cart(1:2, :))) + 0.5), z_max) + + xdx_offset = ceiling(xy_max/photo_pmat_bin_width) + ydx_offset = ceiling(xy_max/photo_pmat_bin_width) + zdx_offset = ceiling((z_max - z_min)/photo_pmat_bin_width) + zdx_window + + call comms_reduce(xdx_offset, 1, "MAX") + call comms_reduce(ydx_offset, 1, "MAX") + call comms_bcast(xdx_offset, 1) + call comms_bcast(ydx_offset, 1) + max_bin_p(1) = 2*xdx_offset + 1 + max_bin_p(2) = 2*ydx_offset + 1 + max_bin_p(3) = zdx_offset + 1 + + allocate (p_z(nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor - allocation of p_z failed') + p_z = 10000.0_dp + + allocate (p_tensor(max_bin_p(1), max_bin_p(2), max_bin_p(3)), stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor - allocation of p_tensor failed') + p_tensor = 0.0_dp + + allocate (gauss_x(max_bin_p(1)), stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor - allocation of gauss_x failed') + gauss_x = 0.0_dp + + allocate (gauss_y(max_bin_p(2)), stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor - allocation of gauss_y failed') + gauss_y = 0.0_dp + + allocate (gauss_xy(max_bin_p(1), max_bin_p(2)), stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor - allocation of gauss_xy failed') + gauss_y = 0.0_dp + + call prepare_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + ! array assignment for turning E_kin into electron momentum p + ! along surface normal, offset by the minimal z_value, included + ! in the printout + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + do n_eigen = 1, nbands + etemp = E_kinetic(1, n_eigen, N_spin, N_k) - E_transverse(1, n_eigen, N_spin, N_k) + if (etemp .gt. 0.0_dp) then + p_z(n_eigen, N_spin, N_k) = sqrt(wave_prefactor*etemp*ev_to_j)*1E-10_dp - z_min + end if + end do + end do + end do + + if (index(photo_model, '3step') .gt. 0) then + do nsymm_op = 1, num_crystal_symmetry_operations + temp_mat = crystal_symmetry_operations(1:2, 1:2, nsymm_op) + do atom = 1, max_atoms + do N_k = 1, num_kpoints_on_node(my_node_id) + if (index(devel_flag, 'no_symmetry') .gt. 0) then + current_k = kpoint_r_cart(1:2, N_k) + k_prefactor = 1.0_dp/num_crystal_symmetry_operations + else + current_k = matmul(temp_mat, kpoint_r_cart(1:2, N_k)) + k_prefactor = kpoint_weight(N_k)*total_ks/num_crystal_symmetry_operations + end if + x_center = nint(current_k(1)/photo_pmat_bin_width) + xdx_offset + xdx_min = max(x_center - xdx_window, 1) + xdx_max = min(x_center + xdx_window, max_bin_p(1)) + do xdx = xdx_min, xdx_max + gauss_x(xdx) = gaussian(current_k(1), kx_broadening, (xdx - xdx_offset)*photo_pmat_bin_width) + end do + y_center = nint(current_k(2)/photo_pmat_bin_width) + ydx_offset + ydx_min = max(y_center - ydx_window, 1) + ydx_max = min(y_center + ydx_window, max_bin_p(2)) + do ydx = ydx_min, ydx_max + gauss_y(ydx) = gaussian(current_k(2), ky_broadening, (ydx - ydx_offset)*photo_pmat_bin_width) + end do + do ydx = ydx_min, ydx_max + do xdx = xdx_min, xdx_max + gauss_xy(xdx, ydx) = gauss_x(xdx)*gauss_y(ydx) + end do + end do + do N_spin = 1, nspins + do n_eigen_init = 1, nbands + qe_contrib = sum(qe_tsm(n_eigen_init, 1:nbands, N_spin, N_k, atom))* & + arpes_mask(1, n_eigen_init, N_spin, N_k)*k_prefactor + total_be_kmat_contribs = total_be_kmat_contribs + qe_contrib + z_center = nint((p_z(n_eigen_init, N_spin, N_k))/photo_pmat_bin_width) + 1 + zdx_min = max(z_center - zdx_window, 1) + zdx_max = min(z_center + zdx_window, max_bin_p(3)) + do zdx = zdx_min, zdx_max + gauss_z = gaussian(p_z(n_eigen_init, N_spin, N_k), kz_broadening, zdx*photo_pmat_bin_width) + p_tensor(xdx_min:xdx_max, ydx_min:ydx_max, zdx) = & + p_tensor(xdx_min:xdx_max, ydx_min:ydx_max, zdx) & + + gauss_xy(xdx_min:xdx_max, ydx_min:ydx_max)*gauss_z*qe_contrib + end do ! pz + end do ! bands_initial + end do ! spins + end do ! kpts + end do ! atoms + end do ! symm_ops + + do nsymm_op = 1, num_crystal_symmetry_operations + temp_mat = crystal_symmetry_operations(1:2, 1:2, nsymm_op) + do N_k = 1, num_kpoints_on_node(my_node_id) + if (index(devel_flag, 'no_symmetry') .gt. 0) then + current_k = kpoint_r_cart(1:2, N_k) + k_prefactor = 1.0_dp/num_crystal_symmetry_operations + else + current_k = matmul(temp_mat, kpoint_r_cart(1:2, N_k)) + k_prefactor = kpoint_weight(N_k)*total_ks/num_crystal_symmetry_operations + end if + x_center = nint(current_k(1)/photo_pmat_bin_width) + xdx_offset + xdx_min = max(x_center - xdx_window, 1) + xdx_max = min(x_center + xdx_window, max_bin_p(1)) + do xdx = xdx_min, xdx_max + gauss_x(xdx) = gaussian(current_k(1), kx_broadening, (xdx - xdx_offset)*photo_pmat_bin_width) + end do + y_center = nint(current_k(2)/photo_pmat_bin_width) + ydx_offset + ydx_min = max(y_center - ydx_window, 1) + ydx_max = min(y_center + ydx_window, max_bin_p(2)) + do ydx = ydx_min, ydx_max + gauss_y(ydx) = gaussian(current_k(2), ky_broadening, (ydx - ydx_offset)*photo_pmat_bin_width) + end do + do ydx = ydx_min, ydx_max + do xdx = xdx_min, xdx_max + gauss_xy(xdx, ydx) = gauss_x(xdx)*gauss_y(ydx) + end do + end do + do N_spin = 1, nspins + do n_eigen_init = 1, nbands + qe_contrib = sum(qe_tsm(n_eigen_init, 1:nbands, N_spin, N_k, max_atoms + 1))* & + arpes_mask(1, n_eigen_init, N_spin, N_k)*k_prefactor + total_be_kmat_contribs = total_be_kmat_contribs + qe_contrib + z_center = nint(p_z(n_eigen_init, N_spin, N_k)/photo_pmat_bin_width) + 1 + zdx_min = max(z_center - zdx_window, 1) + zdx_max = min(z_center + zdx_window, max_bin_p(3)) + do zdx = zdx_min, zdx_max + gauss_z = gaussian(p_z(n_eigen_init, N_spin, N_k), kz_broadening, zdx*photo_pmat_bin_width) + p_tensor(xdx_min:xdx_max, ydx_min:ydx_max, zdx) = & + p_tensor(xdx_min:xdx_max, ydx_min:ydx_max, zdx) & + + gauss_xy(xdx_min:xdx_max, ydx_min:ydx_max)*gauss_z*qe_contrib + end do ! pz + end do ! bands_initial + end do ! spins + end do ! kpts + end do ! symm_ops + end if + + if (index(photo_model, '1step') .gt. 0) then + + do nsymm_op = 1, num_crystal_symmetry_operations + temp_mat = crystal_symmetry_operations(1:2, 1:2, nsymm_op) + do atom = 1, max_atoms + 1 + do N_k = 1, num_kpoints_on_node(my_node_id) + if (index(devel_flag, 'no_symmetry') .gt. 0) then + current_k = kpoint_r_cart(1:2, N_k) + k_prefactor = 1.0_dp/num_crystal_symmetry_operations + else + current_k = matmul(temp_mat, kpoint_r_cart(1:2, N_k)) + k_prefactor = kpoint_weight(N_k)*total_ks/num_crystal_symmetry_operations + end if + x_center = nint(current_k(1)/photo_pmat_bin_width) + xdx_offset + xdx_min = max(x_center - xdx_window, 1) + xdx_max = min(x_center + xdx_window, max_bin_p(1)) + do xdx = xdx_min, xdx_max + gauss_x(xdx) = gaussian(current_k(1), kx_broadening, (xdx - xdx_offset)*photo_pmat_bin_width) + end do + y_center = nint(current_k(2)/photo_pmat_bin_width) + ydx_offset + ydx_min = max(y_center - ydx_window, 1) + ydx_max = min(y_center + ydx_window, max_bin_p(2)) + do ydx = ydx_min, ydx_max + gauss_y(ydx) = gaussian(current_k(2), ky_broadening, (ydx - ydx_offset)*photo_pmat_bin_width) + end do + do ydx = ydx_min, ydx_max + do xdx = xdx_min, xdx_max + gauss_xy(xdx, ydx) = gauss_x(xdx)*gauss_y(ydx) + end do + end do + do N_spin = 1, nspins + do n_eigen = 1, nbands + qe_contrib = qe_osm(n_eigen, N_spin, N_k, atom)*arpes_mask(1, n_eigen, N_spin, N_k)*k_prefactor + total_be_kmat_contribs = total_be_kmat_contribs + qe_contrib + z_center = nint(p_z(n_eigen, N_spin, N_k)/photo_pmat_bin_width) + 1 + zdx_min = max(z_center - zdx_window, 1) + zdx_max = min(z_center + zdx_window, max_bin_p(3)) + do zdx = zdx_min, zdx_max + gauss_z = gaussian(p_z(n_eigen, N_spin, N_k), kz_broadening, zdx*photo_pmat_bin_width) + p_tensor(xdx_min:xdx_max, ydx_min:ydx_max, zdx) = & + p_tensor(xdx_min:xdx_max, ydx_min:ydx_max, zdx) & + + gauss_xy(xdx_min:xdx_max, ydx_min:ydx_max)*gauss_z*qe_contrib + end do ! pz + end do ! bands + end do ! spins + end do ! kpts + end do ! atoms + end do ! symm_ops + end if + + call comms_reduce(p_tensor(1, 1, 1), max_bin_p(1)*max_bin_p(2)*max_bin_p(3), 'SUM') + call comms_reduce(total_be_kmat_contribs, 1, 'SUM') + + if (on_root) then + total_weighted = sum(p_tensor(:, :, :)) + if (total_weighted .gt. 0.0_dp) then + qe_norm = total_be_kmat_contribs/total_weighted + else + qe_norm = 1.0_dp + end if + p_tensor = p_tensor*qe_norm + + write (char_e, '(F7.3)') temp_photon_energy + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_ptensor.dat' + write (stdout, '(1x,a)') '| Writing out to *SEEDNAME*_'//trim(photo_model)//'_' & + //trim(adjustl(char_e))//'_ptensor.dat' + call io_date(cdate, ctime) + + matrix_unit = io_file_unit() + open (unit=matrix_unit, action='write', file=filename) + write (matrix_unit, '(a59,a11,a4,a9)') '## OptaDOS Photoemission: Printing Full Momentum Tensor on ',& + & cdate, ' at ', ctime + write (matrix_unit, '(a13,a)') '## Seedname: ', trim(adjustl(seedname)) + write (matrix_unit, '(a24,a12)') '## Photoemission Model: ', trim(adjustl(photo_model)) + write (matrix_unit, '(a31,a12)') '## Transverse Momentum Model : ', trim(adjustl(photo_momentum)) + write (matrix_unit, '(a23,f7.3)') '## Photon Energy [eV]: ', temp_photon_energy + write (matrix_unit, '(a21,a15)') '## Optics Geometry : ', trim(adjustl(optics_geom)) + write (matrix_unit, '(a39,3(1x,f10.5))') '## Optics q-dir vector [unnormalised] :', optics_qdir(1:3) + write (matrix_unit, '(a64,2(1x,f7.2))') '## Emission angle theta min, max (w.r.t. surface normal) [deg]: ', & + photo_theta_min, photo_theta_max + write (matrix_unit, '(a54,2(1x,f7.2))') '## Emission angle phi min, max (w.r.t. x-axis) [deg]: ', & + photo_phi_min, photo_phi_max + write (matrix_unit, '(a14,f9.5)') '## Bin width: ', photo_pmat_bin_width + write (matrix_unit, '(a47)') '## Note: x and y are from -k to +k including 0!' + write (matrix_unit, '(a29,f9.5)') '## p_z value of first z_bin: ', z_min + write (matrix_unit, '(a19,3(i7,a3))') '## Matrix Shape: ( ', max_bin_p(1), ' , ', max_bin_p(2), ' , ', max_bin_p(3), ' )' + + write (out_string, '(I0,"(",a,")")') max_bin_p(1), 'E9.1E3' + do zdx = 1, max_bin_p(3) + do ydx = 1, max_bin_p(2) + write (matrix_unit, '('//trim(out_string)//')') (p_tensor(xdx, ydx, zdx), xdx=1, max_bin_p(1)) + end do + end do + close (unit=matrix_unit) + end if + + deallocate (p_z, stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor - failed to deallocate p_z') + + deallocate (p_tensor, stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor - failed to deallocate p_tensor') + + deallocate (gauss_x, stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor - failed to deallocate gauss_x') + + deallocate (gauss_y, stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor - failed to deallocate gauss_y') + + deallocate (gauss_xy, stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor - failed to deallocate gauss_xy') + + call deallocate_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a40,19x,f11.3,a8)') '+ Time to calculate full momentum tensor', time1 - time0, ' (sec) +' + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + call flush(stdout) + end if + end subroutine full_momentum_tensor + + subroutine full_momentum_tensor_gkgrid + !*=============================================================================== + ! This subroutine calculates the px,py,pz momentum tensor of emitted electrons, + ! applies a gaussian broadening to each contribution and writes it to a file. + ! written by Felix Mildner, after May 2025 + !=============================================================================== + use od_cell, only: num_kpoints_on_node, cell_calc_kpoint_r_cart, kpoint_r_cart, kpoint_weight, & + kpoint_grid_dim, recip_lattice, num_crystal_symmetry_operations, crystal_symmetry_operations + use od_electronic, only: nbands, nspins, electrons_per_state, transmit_prob + use od_parameters, only: photo_model, photo_theta_min, photo_theta_max, photo_momentum, photo_phi_min, & + photo_phi_max, photo_bindenergy_broadening, iprint, photo_pmat_bin_width, devel_flag, optics_geom, & + optics_qdir, photo_momentum + use od_algorithms, only: gaussian + use od_comms, only: my_node_id, comms_reduce, comms_bcast, on_root + use od_io, only: io_error, io_file_unit, stdout, io_time, io_date, seedname + use od_constants, only: inv_sqrt_two_pi, kB, rad_to_deg, twopi, e_mass, ev_to_j, hbar + implicit none + + integer :: i, N_k, N_spin, n_eigen_init, n_eigen, n_eigen_final, atom, gdx, ierr + integer :: matrix_unit, total_ks, nsymm_op, x_center, y_center, z_center, xdx, ydx, zdx + integer :: xdx_offset, ydx_offset, zdx_offset, xdx_window, ydx_window, zdx_window + integer :: xdx_min, xdx_max, ydx_min, ydx_max, zdx_min, zdx_max, window_width + real(kind=dp), allocatable, dimension(:, :, :, :) :: delta_temp + real(kind=dp), allocatable, dimension(:, :, :, :) :: binding_temp + real(kind=dp), allocatable, dimension(:, :, :, :) :: p_z + real(kind=dp), allocatable, dimension(:, :, :, :) :: arpes_mask + real(kind=dp), allocatable, dimension(:, :, :, :) :: emission_gauss + real(kind=dp), allocatable, dimension(:, :, :) :: fermi_dirac + real(kind=dp), allocatable, dimension(:) :: gauss_y, gauss_x + real(kind=dp), allocatable, dimension(:, :) :: gauss_xy + real(kind=dp) :: step(1:2), sub_cell_length(1:2), temp_mat(2, 2), current_k(2) + real(kind=dp) :: qe_contrib, gauss_z, total_weighted, qe_norm + real(kind=dp) :: kx_broadening, ky_broadening, kz_broadening, k_prefactor + real(kind=dp) :: final_fd, z_max, xy_max, wave_prefactor, temp_contribution, gk_factor, qe_factor + character(len=100) :: out_string + character(len=99) :: filename + character(len=10) :: char_e + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + real(kind=dp) :: time0, time1 + + time0 = io_time() + if (on_root) then + write (stdout, '(1x,a78)') '+---------------- Starting Full Momentum Tensor Calculation -----------------+' + call flush(stdout) + end if + if (photo_momentum == 'gkgrid') then + if (on_root) write (stdout, '(1x,a78)') '+----------- Tensor Calculation with Gkgrid scheme currently WIP ----------+' + return + end if + ! get kinetic energy at efermi for reference + max_e_kinetic = temp_photon_energy - work_function_eff + if (max_e_kinetic .lt. -0.25_dp) then + if (on_root) write (stdout, '(1x,a78)') '+-------------- Max. E_kinetic .lt. -0.25eV; no tensor calculated -------------+' + return + end if + + qe_factor = 1.0_dp/(cell_area) + wave_prefactor = 2*e_mass/(hbar**2) + + ! calculating lower bound of energy range + total_ks = kpoint_grid_dim(1)*kpoint_grid_dim(2) + do i = 1, 2 + step(i) = 0.5_dp/real(kpoint_grid_dim(i), dp) + sub_cell_length(i) = sqrt(recip_lattice(i, 1)**2 + recip_lattice(i, 2)**2 + recip_lattice(i, 3)**2)*step(i) + end do + + ! diagonal distance between MP points in reciprocal space divided by 2*2*sqrt(2*ln(2)) so that + ! the FWHM = 1/2 the step distance between the kpoints + kx_broadening = sub_cell_length(1)/(4.70964009_dp) + ky_broadening = sub_cell_length(2)/(4.70964009_dp) + ! kz_broadening = photo_bindenergy_broadening[1/A]/(4.70964009_dp) + kz_broadening = sqrt((2*e_mass*(photo_bindenergy_broadening*ev_to_j))/(hbar*hbar))*1E-10/(4.70964009_dp) + + ! calculate the number of bins to go left and right + ! set to 8 standard deviations (width) of a gaussian function + window_width = 6 + xdx_window = ceiling(window_width*kx_broadening/photo_pmat_bin_width) + ydx_window = ceiling(window_width*ky_broadening/photo_pmat_bin_width) + zdx_window = ceiling(window_width*kz_broadening/photo_pmat_bin_width) + + call cell_calc_kpoint_r_cart + max_e_kinetic = temp_photon_energy - work_function_eff + z_max = sqrt((2*e_mass*((max_e_kinetic + 0.5)*ev_to_j))/(hbar*hbar))*1E-10 + xy_max = min((abs(maxval(kpoint_r_cart(1:2, :))) + 0.5), z_max) + xdx_offset = ceiling(xy_max/photo_pmat_bin_width) + ydx_offset = ceiling(xy_max/photo_pmat_bin_width) + zdx_offset = ceiling(z_max/photo_pmat_bin_width) + zdx_window + + call comms_reduce(xdx_offset, 1, "MAX") + call comms_reduce(ydx_offset, 1, "MAX") + call comms_bcast(xdx_offset, 1) + call comms_bcast(ydx_offset, 1) + max_bin_p(1) = 2*xdx_offset + 1 + max_bin_p(2) = 2*ydx_offset + 1 + max_bin_p(3) = zdx_offset + 1 + + allocate (p_z(photo_gkmax, nbands, nspins, num_kpoints_on_node(my_node_id)), stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor_gkgrid - allocation of p_z failed') + p_z = 10000.0_dp + + allocate (p_tensor(max_bin_p(1), max_bin_p(2), max_bin_p(3)), stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor_gkgrid - allocation of p_tensor failed') + p_tensor = 0.0_dp + + allocate (gauss_x(max_bin_p(1)), stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor_gkgrid - allocation of gauss_x failed') + gauss_x = 0.0_dp + + allocate (gauss_y(max_bin_p(2)), stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor_gkgrid - allocation of gauss_y failed') + gauss_y = 0.0_dp + + allocate (gauss_xy(max_bin_p(1), max_bin_p(2)), stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor_gkgrid - allocation of gauss_xy failed') + gauss_y = 0.0_dp + + call prepare_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + ! conditional array assignment for turning E_kin into electron momentum p + ! along surface normal + where (E_kinetic - E_transverse .gt. 0.0_dp) + p_z = sqrt(wave_prefactor*((E_kinetic - E_transverse)*ev_to_j))*1E-10_dp + end where + + if (index(photo_model, '3step') .gt. 0) then + + call photo_calculate_delta(delta_temp, .false.) + do nsymm_op = 1, num_crystal_symmetry_operations + temp_mat = crystal_symmetry_operations(1:2, 1:2, nsymm_op) + do atom = 1, max_atoms + do N_k = 1, num_kpoints_on_node(my_node_id) + if (index(devel_flag, 'no_symmetry') .gt. 0) then + current_k = kpoint_r_cart(1:2, N_k) + k_prefactor = 1.0_dp/num_crystal_symmetry_operations + else + current_k = matmul(temp_mat, kpoint_r_cart(1:2, N_k)) + k_prefactor = kpoint_weight(N_k)*total_ks/num_crystal_symmetry_operations + end if + x_center = nint(current_k(1)/photo_pmat_bin_width) + xdx_offset + xdx_min = max(x_center - xdx_window, 1) + xdx_max = min(x_center + xdx_window, max_bin_p(1)) + do xdx = xdx_min, xdx_max + gauss_x(xdx) = gaussian(current_k(1), kx_broadening, (xdx - xdx_offset)*photo_pmat_bin_width) + end do + y_center = nint(current_k(2)/photo_pmat_bin_width) + ydx_offset + ydx_min = max(y_center - ydx_window, 1) + ydx_max = min(y_center + ydx_window, max_bin_p(2)) + do ydx = ydx_min, ydx_max + gauss_y(ydx) = gaussian(current_k(2), ky_broadening, (ydx - ydx_offset)*photo_pmat_bin_width) + end do + do ydx = ydx_min, ydx_max + do xdx = xdx_min, xdx_max + gauss_xy(xdx, ydx) = gauss_x(xdx)*gauss_y(ydx) + end do + end do + do N_spin = 1, nspins + do n_eigen_final = 2, nbands + final_fd = 1 - fermi_dirac(n_eigen_final, N_spin, N_k) + do n_eigen_init = 1, n_eigen_final - 1 + temp_contribution = & + qe_factor*photo_matrix_weights(n_eigen_init, n_eigen_final, N_spin, N_k) & + *delta_temp(n_eigen_init, n_eigen_final, N_spin, N_k)*transmit_prob(n_eigen_final, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k)*(I_layer(box_atom(atom), current_photo_energy_index)) & + *fermi_dirac(n_eigen_init, N_spin, N_k)*final_fd & + *(pdos_weights_atoms(n_eigen_init, N_spin, N_k, atom_order(atom)) & + /pdos_weights_k_band(n_eigen_init, N_spin, N_k)) & + *(1.0_dp + field_emission(n_eigen_final, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = arpes_mask(gdx, n_eigen_final, N_spin, N_k) & + *gkgrid_weight(gdx, n_eigen_init, N_spin, N_k) & + *electron_esc(gdx, n_eigen_final, N_spin, N_k, atom) & + *emission_gauss(gdx, n_eigen_init, N_spin, N_k) + qe_contrib = gk_factor*temp_contribution*k_prefactor + total_be_kmat_contribs = total_be_kmat_contribs + qe_contrib + z_center = nint(p_z(gdx, n_eigen_final, N_spin, N_k)/photo_pmat_bin_width) + 1 + zdx_min = max(z_center - zdx_window, 1) + zdx_max = min(z_center + zdx_window, max_bin_p(3)) + do zdx = zdx_min, zdx_max + gauss_z = gaussian(p_z(gdx, n_eigen_final, N_spin, N_k), kz_broadening, zdx*photo_pmat_bin_width) + p_tensor(xdx_min:xdx_max, ydx_min:ydx_max, zdx) = & + p_tensor(xdx_min:xdx_max, ydx_min:ydx_max, zdx) & + + gauss_xy(xdx_min:xdx_max, ydx_min:ydx_max)*gauss_z*qe_contrib + end do ! pz + end do ! gk + end do ! bands_initial + end do ! bands_final + end do ! spins + end do ! kpts + end do ! atoms + end do ! symm_ops + + call photo_calculate_delta(delta_temp, .true.) + + do nsymm_op = 1, num_crystal_symmetry_operations + temp_mat = crystal_symmetry_operations(1:2, 1:2, nsymm_op) + do N_k = 1, num_kpoints_on_node(my_node_id) + if (index(devel_flag, 'no_symmetry') .gt. 0) then + current_k = kpoint_r_cart(1:2, N_k) + k_prefactor = 1.0_dp/num_crystal_symmetry_operations + else + current_k = matmul(temp_mat, kpoint_r_cart(1:2, N_k)) + k_prefactor = kpoint_weight(N_k)*total_ks/num_crystal_symmetry_operations + end if + x_center = nint(current_k(1)/photo_pmat_bin_width) + xdx_offset + xdx_min = max(x_center - xdx_window, 1) + xdx_max = min(x_center + xdx_window, max_bin_p(1)) + do xdx = xdx_min, xdx_max + gauss_x(xdx) = gaussian(current_k(1), kx_broadening, (xdx - xdx_offset)*photo_pmat_bin_width) + end do + y_center = nint(current_k(2)/photo_pmat_bin_width) + ydx_offset + ydx_min = max(y_center - ydx_window, 1) + ydx_max = min(y_center + ydx_window, max_bin_p(2)) + do ydx = ydx_min, ydx_max + gauss_y(ydx) = gaussian(current_k(2), ky_broadening, (ydx - ydx_offset)*photo_pmat_bin_width) + end do + do ydx = ydx_min, ydx_max + do xdx = xdx_min, xdx_max + gauss_xy(xdx, ydx) = gauss_x(xdx)*gauss_y(ydx) + end do + end do + do N_spin = 1, nspins + do n_eigen_final = 2, nbands + final_fd = 1 - fermi_dirac(n_eigen_final, N_spin, N_k) + do n_eigen_init = 1, n_eigen_final - 1 + temp_contribution = & + (qe_factor*photo_matrix_weights(n_eigen_init, n_eigen_final, N_spin, N_k) & + *delta_temp(n_eigen_init, n_eigen_final, N_spin, N_k) & + *transmit_prob(n_eigen_final, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k) & + *fermi_dirac(n_eigen_init, N_spin, N_k)*final_fd & + *(pdos_weights_atoms(n_eigen_init, N_spin, N_k, atom_order(max_atoms)) & + /pdos_weights_k_band(n_eigen_init, N_spin, N_k))) & + *(1.0_dp + field_emission(n_eigen_final, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = arpes_mask(gdx, n_eigen_final, N_spin, N_k) & + *gkgrid_weight(gdx, n_eigen_init, N_spin, N_k) & + *electron_esc(gdx, n_eigen_final, N_spin, N_k, max_atoms + 1) & + *emission_gauss(gdx, n_eigen_init, N_spin, N_k) + qe_contrib = gk_factor*temp_contribution*k_prefactor + total_be_kmat_contribs = total_be_kmat_contribs + qe_contrib + z_center = nint(p_z(gdx, n_eigen_final, N_spin, N_k)/photo_pmat_bin_width) + 1 + zdx_min = max(z_center - zdx_window, 1) + zdx_max = min(z_center + zdx_window, max_bin_p(3)) + do zdx = zdx_min, zdx_max + gauss_z = gaussian(p_z(gdx, n_eigen_final, N_spin, N_k), kz_broadening, zdx*photo_pmat_bin_width) + p_tensor(xdx_min:xdx_max, ydx_min:ydx_max, zdx) = & + p_tensor(xdx_min:xdx_max, ydx_min:ydx_max, zdx) & + + gauss_xy(xdx_min:xdx_max, ydx_min:ydx_max)*gauss_z*qe_contrib + end do ! pz + end do ! gk + end do ! bands_initial + end do ! bands_final + end do ! spins + end do ! kpts + end do ! symm_ops + end if + + if (index(photo_model, '1step') .gt. 0) then + + do nsymm_op = 1, num_crystal_symmetry_operations + temp_mat = crystal_symmetry_operations(1:2, 1:2, nsymm_op) + do atom = 1, max_atoms + 1 + do N_k = 1, num_kpoints_on_node(my_node_id) + if (index(devel_flag, 'no_symmetry') .gt. 0) then + current_k = kpoint_r_cart(1:2, N_k) + k_prefactor = 1.0_dp/num_crystal_symmetry_operations + else + current_k = matmul(temp_mat, kpoint_r_cart(1:2, N_k)) + k_prefactor = kpoint_weight(N_k)*total_ks/num_crystal_symmetry_operations + end if + x_center = nint(current_k(1)/photo_pmat_bin_width) + xdx_offset + xdx_min = max(x_center - xdx_window, 1) + xdx_max = min(x_center + xdx_window, max_bin_p(1)) + do xdx = xdx_min, xdx_max + gauss_x(xdx) = gaussian(current_k(1), kx_broadening, (xdx - xdx_offset)*photo_pmat_bin_width) + end do + y_center = nint(current_k(2)/photo_pmat_bin_width) + ydx_offset + ydx_min = max(y_center - ydx_window, 1) + ydx_max = min(y_center + ydx_window, max_bin_p(2)) + do ydx = ydx_min, ydx_max + gauss_y(ydx) = gaussian(current_k(2), ky_broadening, (ydx - ydx_offset)*photo_pmat_bin_width) + end do + do ydx = ydx_min, ydx_max + do xdx = xdx_min, xdx_max + gauss_xy(xdx, ydx) = gauss_x(xdx)*gauss_y(ydx) + end do + end do + do N_spin = 1, nspins + do n_eigen = 1, nbands + temp_contribution = (qe_factor*foptical_matrix_weights(n_eigen, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k) & + *I_layer(box_atom(atom), current_photo_energy_index) & + *fermi_dirac(n_eigen, N_spin, N_k) & + *(pdos_weights_atoms(n_eigen, N_spin, N_k, atom_order(atom)) & + /pdos_weights_k_band(n_eigen, N_spin, N_k))) & + *(1.0_dp + field_emission(n_eigen, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = arpes_mask(gdx, n_eigen, N_spin, N_k) & + *gkgrid_weight(gdx, n_eigen, N_spin, N_k) & + *electron_esc(gdx, n_eigen, N_spin, N_k, atom) & + *emission_gauss(gdx, n_eigen, N_spin, N_k) + qe_contrib = gk_factor*temp_contribution*k_prefactor + total_be_kmat_contribs = total_be_kmat_contribs + qe_contrib + z_center = nint(p_z(gdx, n_eigen, N_spin, N_k)/photo_pmat_bin_width) + 1 + zdx_min = max(z_center - zdx_window, 1) + zdx_max = min(z_center + zdx_window, max_bin_p(3)) + do zdx = zdx_min, zdx_max + gauss_z = gaussian(p_z(gdx, n_eigen, N_spin, N_k), kz_broadening, zdx*photo_pmat_bin_width) + p_tensor(xdx_min:xdx_max, ydx_min:ydx_max, zdx) = & + p_tensor(xdx_min:xdx_max, ydx_min:ydx_max, zdx) & + + gauss_xy(xdx_min:xdx_max, ydx_min:ydx_max)*gauss_z*qe_contrib + end do ! pz + end do ! gk + end do ! bands + end do ! spins + end do ! kpts + end do ! atoms + end do ! symm_ops + end if + + call comms_reduce(p_tensor(1, 1, 1), max_bin_p(1)*max_bin_p(2)*max_bin_p(3), 'SUM') + call comms_reduce(total_be_kmat_contribs, 1, 'SUM') + + if (on_root) then + total_weighted = sum(p_tensor(:, :, :)) + if (total_weighted .gt. 0.0_dp) then + qe_norm = total_be_kmat_contribs/total_weighted + else + qe_norm = 1.0_dp + end if + p_tensor = p_tensor*qe_norm + + write (char_e, '(F7.3)') temp_photon_energy + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_ptensor.dat' + write (stdout, '(1x,a)') '| Writing out to *SEEDNAME*_'//trim(photo_model)//'_' & + //trim(adjustl(char_e))//'_ptensor.dat' + call io_date(cdate, ctime) + + matrix_unit = io_file_unit() + open (unit=matrix_unit, action='write', file=filename) + write (matrix_unit, '(a59,a11,a4,a9)') '## OptaDOS Photoemission: Printing Full Momentum Tensor on ',& + & cdate, ' at ', ctime + write (matrix_unit, '(a13,a)') '## Seedname: ', trim(adjustl(seedname)) + write (matrix_unit, '(a24,a12)') '## Photoemission Model: ', trim(adjustl(photo_model)) + write (matrix_unit, '(a31,a12)') '## Transverse Momentum Model : ', trim(adjustl(photo_momentum)) + write (matrix_unit, '(a23,f7.3)') '## Photon Energy [eV]: ', temp_photon_energy + write (matrix_unit, '(a21,a15)') '## Optics Geometry : ', trim(adjustl(optics_geom)) + write (matrix_unit, '(a39,3(1x,f10.5))') '## Optics q-dir vector [unnormalised] :', optics_qdir(1:3) + write (matrix_unit, '(a64,2(1x,f7.2))') '## Emission angle theta min, max (w.r.t. surface normal) [deg]: ', & + photo_theta_min, photo_theta_max + write (matrix_unit, '(a54,2(1x,f7.2))') '## Emission angle phi min, max (w.r.t. x-axis) [deg]: ', & + photo_phi_min, photo_phi_max + write (matrix_unit, '(a14,f9.5)') '## Bin width: ', photo_pmat_bin_width + write (matrix_unit, '(a61)') '## Note: x and y are from -k to +k including 0, z is 0 to kz!' + write (matrix_unit, '(a19,3(i7,a3))') '## Matrix Shape: ( ', max_bin_p(1), ' , ', max_bin_p(2), ' , ', max_bin_p(3), ' )' + + write (out_string, '(I0,"(",a,")")') max_bin_p(1), 'E9.1E3' + do zdx = 1, max_bin_p(3) + do ydx = 1, max_bin_p(2) + write (matrix_unit, '('//trim(out_string)//')') (p_tensor(xdx, ydx, zdx), xdx=1, max_bin_p(1)) + end do + end do + close (unit=matrix_unit) + end if + + deallocate (binding_temp, stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor_gkgrid - failed to deallocate binding_temp') + + deallocate (p_z, stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor_gkgrid - failed to deallocate p_z') + + deallocate (p_tensor, stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor_gkgrid - failed to deallocate p_tensor') + + deallocate (gauss_x, stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor_gkgrid - failed to deallocate gauss_x') + + deallocate (gauss_y, stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor_gkgrid - failed to deallocate gauss_y') + + deallocate (gauss_xy, stat=ierr) + if (ierr /= 0) call io_error('Error: full_momentum_tensor_gkgrid - failed to deallocate gauss_xy') + + call deallocate_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a40,19x,f11.3,a8)') '+ Time to calculate full momentum tensor', time1 - time0, ' (sec) +' + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + call flush(stdout) + end if + end subroutine full_momentum_tensor_gkgrid + + subroutine const_binding_energy_map + !*=============================================================================== + ! This subroutine calculates a map of reciprocal space at a specified binding + ! energy and writes it out to a file. + ! written by Felix Mildner, after Jan 2025 + !=============================================================================== + use od_cell, only: num_kpoints_on_node, cell_calc_kpoint_r_cart, kpoint_r_cart, kpoint_weight, & + kpoint_grid_dim, recip_lattice, num_crystal_symmetry_operations, crystal_symmetry_operations + use od_electronic, only: nbands, nspins, band_energy, efermi + use od_parameters, only: photo_model, photo_theta_min, photo_theta_max, photo_phi_min, photo_phi_max, & + photo_momentum, photo_bindenergy_broadening, iprint, photo_pmat_bin_width, & + devel_flag, optics_geom, optics_qdir, photo_const_bindenergy_value + use od_algorithms, only: gaussian + use od_comms, only: my_node_id, comms_reduce, comms_bcast, on_root + use od_io, only: io_error, io_file_unit, stdout, io_time, io_date, seedname + use od_constants, only: inv_sqrt_two_pi, kB, rad_to_deg, twopi, ev_to_j, e_mass, hbar + implicit none + + real(kind=dp), allocatable, dimension(:, :, :, :) :: arpes_mask + real(kind=dp), allocatable, dimension(:, :, :, :) :: emission_gauss + real(kind=dp), allocatable, dimension(:, :, :) :: fermi_dirac + real(kind=dp), allocatable, dimension(:) :: gauss_y, gauss_x + real(kind=dp), allocatable, dimension(:, :) :: gauss_xy + real(kind=dp) :: step(1:2), sub_cell_length(1:2), gauss_e, temp_mat(2, 2), current_k(2), z_max, xy_max + real(kind=dp) :: k_prefactor, ref_level, kx_broadening, ky_broadening, qe_contrib, time0, time1 + real(kind=dp) :: total_weighted, qe_norm + integer :: i, N_k, N_spin, n_eigen_init, n_eigen, n_eigen_final, atom, ierr, window_width + integer :: matrix_unit, nsymm_op, x_center, y_center, xdx, ydx, xdx_min, xdx_max, ydx_min, ydx_max, px_max, py_max + integer :: total_ks, xdx_window, ydx_window, ydx_offset, xdx_offset + character(len=100) :: out_string + character(len=99) :: filename + character(len=10) :: char_e, char_ref + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + + time0 = io_time() + if (on_root) then + write (stdout, '(1x,a78)') '+------------ Starting Constant Binding Energy Map Calculation --------------+' + call flush(stdout) + end if + + ! get kinetic energy at efermi for reference + max_e_kinetic = temp_photon_energy - work_function_eff + ! calculate total number of k-points in the unreduced grid + total_ks = kpoint_grid_dim(1)*kpoint_grid_dim(2) + ! reference binding energy level, at which we want to create the map + ! E_photon - W_eff - E_map(user) - E_F -.gt. binding energy w.r.t. E_F + ref_level = photo_const_bindenergy_value - efermi + do i = 1, 2 + step(i) = 0.5_dp/real(kpoint_grid_dim(i), dp) + sub_cell_length(i) = sqrt(recip_lattice(i, 1)**2 + recip_lattice(i, 2)**2 + recip_lattice(i, 3)**2)*step(i) + end do + ! diagonal distance between MP points in reciprocal space divided by 2*2*sqrt(2*ln(2)) so that + ! the FWHM = 1/2 the step distance between the kpoints + kx_broadening = sub_cell_length(1)/(4.70964009_dp) + ky_broadening = sub_cell_length(2)/(4.70964009_dp) + ! k_broadening = sqrt((2*e_mass*(photo_bindenergy_broadening*0.01_dp*ev_to_j))/(hbar*hbar))*1E-10 + + ! calculate the number of bins to go left and right + ! set to 8 standard deviations (width) of a gaussian function + window_width = 6 + xdx_window = ceiling(window_width*kx_broadening/photo_pmat_bin_width) + ydx_window = ceiling(window_width*ky_broadening/photo_pmat_bin_width) + + call cell_calc_kpoint_r_cart + z_max = sqrt((2*e_mass*((max_e_kinetic + 0.5)*ev_to_j))/(hbar*hbar))*1E-10 + xy_max = min((abs(maxval(kpoint_r_cart(1:2, :))) + 0.5), z_max) + xdx_offset = ceiling(xy_max/photo_pmat_bin_width) + ydx_offset = ceiling(xy_max/photo_pmat_bin_width) + + call comms_reduce(xdx_offset, 1, "MAX") + call comms_reduce(ydx_offset, 1, "MAX") + call comms_bcast(xdx_offset, 1) + call comms_bcast(ydx_offset, 1) + + px_max = 2*xdx_offset + 1 + py_max = 2*ydx_offset + 1 + + ! set up the kx x ky matrix + allocate (kxky_matrix(px_max, py_max), stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map - allocation of kxky_matrix failed') + kxky_matrix = 0.0_dp + + if (.not. allocated(gauss_x)) then + allocate (gauss_x(px_max), stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map - allocation of gauss_x failed') + end if + gauss_x = 0.0_dp + if (.not. allocated(gauss_y)) then + allocate (gauss_y(py_max), stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map - allocation of gauss_y failed') + end if + gauss_y = 0.0_dp + + if (.not. allocated(gauss_xy)) then + allocate (gauss_xy(px_max, py_max), stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map - allocation of gauss_xy failed') + end if + gauss_xy = 0.0_dp + + call prepare_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + total_be_contribs = 0.0_dp + + if (index(photo_model, '3step') .gt. 0) then + do nsymm_op = 1, num_crystal_symmetry_operations + temp_mat = crystal_symmetry_operations(1:2, 1:2, nsymm_op) + do atom = 1, max_atoms + do N_k = 1, num_kpoints_on_node(my_node_id) + if (index(devel_flag, 'no_symmetry') .gt. 0) then + current_k = kpoint_r_cart(1:2, N_k) + k_prefactor = 1.0_dp/num_crystal_symmetry_operations + else + current_k = matmul(temp_mat, kpoint_r_cart(1:2, N_k)) + k_prefactor = kpoint_weight(N_k)*total_ks/num_crystal_symmetry_operations + end if + x_center = nint(current_k(1)/photo_pmat_bin_width) + xdx_offset + xdx_min = max(x_center - xdx_window, 1) + xdx_max = min(x_center + xdx_window, px_max) + do xdx = xdx_min, xdx_max + gauss_x(xdx) = gaussian(current_k(1), kx_broadening, (xdx - xdx_offset)*photo_pmat_bin_width) + end do + y_center = nint(current_k(2)/photo_pmat_bin_width) + ydx_offset + ydx_min = max(y_center - ydx_window, 1) + ydx_max = min(y_center + ydx_window, py_max) + do ydx = ydx_min, ydx_max + gauss_y(ydx) = gaussian(current_k(2), ky_broadening, (ydx - ydx_offset)*photo_pmat_bin_width) + end do + gauss_xy = 0.0_dp + do ydx = ydx_min, ydx_max + do xdx = xdx_min, xdx_max + gauss_xy(xdx, ydx) = gauss_x(xdx)*gauss_y(ydx) + end do + end do + do N_spin = 1, nspins + do n_eigen_init = 1, nbands + gauss_e = gaussian(band_energy(n_eigen_init, N_spin, N_k), photo_bindenergy_broadening, ref_level) + qe_contrib = sum(qe_tsm(n_eigen_init, 1:nbands, N_spin, N_k, atom))*k_prefactor & + *arpes_mask(1, n_eigen_final, N_spin, N_k) + total_be_contribs = total_be_contribs + qe_contrib + kxky_matrix(xdx_min:xdx_max, ydx_min:ydx_max) = kxky_matrix(xdx_min:xdx_max, ydx_min:ydx_max) & + + gauss_xy(xdx_min:xdx_max, ydx_min:ydx_max)*gauss_e*qe_contrib + end do ! bands_init + end do ! spins + end do ! kpts + end do ! atoms + end do ! symm_ops + + do nsymm_op = 1, num_crystal_symmetry_operations + temp_mat = crystal_symmetry_operations(1:2, 1:2, nsymm_op) + do N_k = 1, num_kpoints_on_node(my_node_id) + if (index(devel_flag, 'no_symmetry') .gt. 0) then + current_k = kpoint_r_cart(1:2, N_k) + k_prefactor = 1.0_dp/num_crystal_symmetry_operations + else + current_k = matmul(temp_mat, kpoint_r_cart(1:2, N_k)) + k_prefactor = kpoint_weight(N_k)*total_ks/num_crystal_symmetry_operations + end if + x_center = nint(current_k(1)/photo_pmat_bin_width) + xdx_offset + xdx_min = max(x_center - xdx_window, 1) + xdx_max = min(x_center + xdx_window, px_max) + do xdx = xdx_min, xdx_max + gauss_x(xdx) = gaussian(current_k(1), kx_broadening, (xdx - xdx_offset)*photo_pmat_bin_width) + end do + y_center = nint(current_k(2)/photo_pmat_bin_width) + ydx_offset + ydx_min = max(y_center - ydx_window, 1) + ydx_max = min(y_center + ydx_window, py_max) + do ydx = ydx_min, ydx_max + gauss_y(ydx) = gaussian(current_k(2), ky_broadening, (ydx - ydx_offset)*photo_pmat_bin_width) + end do + gauss_xy = 0.0_dp + do ydx = ydx_min, ydx_max + do xdx = xdx_min, xdx_max + gauss_xy(xdx, ydx) = gauss_x(xdx)*gauss_y(ydx) + end do + end do + do N_spin = 1, nspins + do n_eigen_init = 1, n_eigen_final - 1 + gauss_e = gaussian(band_energy(n_eigen_init, N_spin, N_k), photo_bindenergy_broadening, ref_level) + qe_contrib = sum(qe_tsm(n_eigen_init, 1:nbands, N_spin, N_k, max_atoms + 1))*k_prefactor & + *arpes_mask(1, n_eigen_final, N_spin, N_k) + total_be_contribs = total_be_contribs + qe_contrib + kxky_matrix(xdx_min:xdx_max, ydx_min:ydx_max) = kxky_matrix(xdx_min:xdx_max, ydx_min:ydx_max) & + + gauss_xy(xdx_min:xdx_max, ydx_min:ydx_max)*gauss_e*qe_contrib + end do ! bands_init + end do ! spins + end do ! kpts + end do ! symm_ops + end if + + if (index(photo_model, '1step') .gt. 0) then + do nsymm_op = 1, num_crystal_symmetry_operations + temp_mat = crystal_symmetry_operations(1:2, 1:2, nsymm_op) + do atom = 1, max_atoms + 1 + do N_k = 1, num_kpoints_on_node(my_node_id) + if (index(devel_flag, 'no_symmetry') .gt. 0) then + current_k = kpoint_r_cart(1:2, N_k) + k_prefactor = 1.0_dp/num_crystal_symmetry_operations + else + current_k = matmul(temp_mat, kpoint_r_cart(1:2, N_k)) + k_prefactor = kpoint_weight(N_k)*total_ks/num_crystal_symmetry_operations + end if + x_center = nint(current_k(1)/photo_pmat_bin_width) + xdx_offset + xdx_min = max(x_center - xdx_window, 1) + xdx_max = min(x_center + xdx_window, px_max) + do xdx = xdx_min, xdx_max + gauss_x(xdx) = gaussian(current_k(1), kx_broadening, (xdx - xdx_offset)*photo_pmat_bin_width) + end do + y_center = nint(current_k(2)/photo_pmat_bin_width) + ydx_offset + ydx_min = max(y_center - ydx_window, 1) + ydx_max = min(y_center + ydx_window, py_max) + do ydx = ydx_min, ydx_max + gauss_y(ydx) = gaussian(current_k(2), ky_broadening, (ydx - ydx_offset)*photo_pmat_bin_width) + end do + gauss_xy = 0.0_dp + do ydx = ydx_min, ydx_max + do xdx = xdx_min, xdx_max + gauss_xy(xdx, ydx) = gauss_x(xdx)*gauss_y(ydx) + end do + end do + do N_spin = 1, nspins + do n_eigen = 1, nbands + gauss_e = gaussian(band_energy(n_eigen, N_spin, N_k), photo_bindenergy_broadening, ref_level) + qe_contrib = qe_osm(n_eigen, N_spin, N_k, atom)*arpes_mask(1, n_eigen, N_spin, N_k)*k_prefactor + total_be_contribs = total_be_contribs + qe_contrib + kxky_matrix(xdx_min:xdx_max, ydx_min:ydx_max) = kxky_matrix(xdx_min:xdx_max, ydx_min:ydx_max) & + + gauss_xy(xdx_min:xdx_max, ydx_min:ydx_max)*gauss_e*qe_contrib + end do ! bands + end do ! spins + end do ! kpts + end do ! atoms + end do ! symm_ops + end if + + call comms_reduce(kxky_matrix(1, 1), px_max*py_max, 'SUM') + call comms_reduce(total_be_contribs, 1, 'SUM') + + if (on_root) then + total_weighted = sum(kxky_matrix(:, :)) + write (*, *) total_weighted + if (total_weighted .gt. 0.0_dp) then + qe_norm = total_be_contribs/total_weighted + else + qe_norm = 1.0_dp + end if + kxky_matrix = kxky_matrix*qe_norm + + write (char_e, '(F7.3)') temp_photon_energy + write (char_ref, '(F7.2)') photo_const_bindenergy_value + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_ref_'// & + trim(adjustl(char_ref))//'_const_map.dat' + write (stdout, '(1x,a)') '| Writing out to *SEEDNAME*_'//trim(photo_model)// & + '_'//trim(adjustl(char_e))//'_ref_'//trim(adjustl(char_ref))//'_const_map.dat' + matrix_unit = io_file_unit() + open (unit=matrix_unit, action='write', file=filename) + + call io_date(cdate, ctime) + write (matrix_unit, '(a66,a11,a4,a9)') '## OptaDOS Photoemission: Printing Constant Binding Energy Map on ',& + & cdate, ' at ', ctime + write (matrix_unit, '(a13,a)') '## Seedname: ', trim(adjustl(seedname)) + write (matrix_unit, '(a24,a8)') '## Photoemission Model: ', trim(adjustl(photo_model)) + write (matrix_unit, '(a31,a12)') '## Transverse Momentum Model : ', trim(adjustl(photo_momentum)) + write (matrix_unit, '(a23,f7.3)') '## Photon Energy [eV]: ', temp_photon_energy + write (matrix_unit, '(a21,a15)') '## Optics Geometry : ', trim(adjustl(optics_geom)) + write (matrix_unit, '(a39,3(1x,f10.5))') '## Optics q-dir vector [unnormalised] :', optics_qdir(1:3) + write (matrix_unit, '(a64,2(1x,f7.2))') '## Emission angle theta min, max (w.r.t. surface normal) [deg]: ', & + photo_theta_min, photo_theta_max + write (matrix_unit, '(a54,2(1x,f7.2))') '## Emission angle phi min, max (w.r.t. x-axis) [deg]: ', & + photo_phi_min, photo_phi_max + write (matrix_unit, '(a44,f9.5)') '## Kinetic Energy of Electrons shown [eV] : ', ref_level + write (matrix_unit, '(a44,f9.5)') '## Reference Energy of Map (E-E_F) [eV] : ', photo_const_bindenergy_value + write (matrix_unit, '(a44,f9.5)') '## Momentum bin width [1/A] : ', photo_pmat_bin_width + write (matrix_unit, '(a44,f9.5)') '## Binding energy broadening width [eV] : ', photo_bindenergy_broadening + write (matrix_unit, '(a46,i10,a3,i10,a2)') '## Matrix Shape : ( ', px_max, ' , ', py_max, ' )' + + write (out_string, '(I0,"(1x,",a,")")') px_max, 'ES25.12E3' + do ydx = 1, py_max + write (matrix_unit, '('//trim(out_string)//')') (kxky_matrix(xdx, ydx), xdx=1, px_max) + end do + close (unit=matrix_unit) + end if + + deallocate (kxky_matrix, stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map - deallocation of kxky_matrix failed') + deallocate (gauss_x, stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map - failed to deallocate gauss_x') + deallocate (gauss_y, stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map - failed to deallocate gauss_y') + deallocate (gauss_xy, stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map - failed to deallocate gauss_xy') + + call deallocate_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a45,14x,f11.3,a8)') '+ Time to calculate const. binding energy map', time1 - time0, ' (sec) +' + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + call flush(stdout) + end if + + end subroutine const_binding_energy_map + + subroutine const_binding_energy_map_gkgrid + !*=============================================================================== + ! This subroutine calculates a map of reciprocal space at a specified binding + ! energy and writes it out to a file. This is the optimised version for the + ! photo_momentum option to allow supercell calculations. + ! written by Felix Mildner, after May 2025 + !=============================================================================== + use od_cell, only: num_kpoints_on_node, kpoint_weight, cell_calc_kpoint_r_cart, & + kpoint_grid_dim, recip_lattice, num_crystal_symmetry_operations, crystal_symmetry_operations + use od_electronic, only: nbands, nspins, electrons_per_state, transmit_prob, photo_gkgrid, elec_read_gk_grid + use od_parameters, only: photo_model, photo_theta_min, photo_theta_max, photo_temperature, photo_phi_min, photo_phi_max, & + photo_momentum, photo_bindenergy_broadening, iprint, photo_pmat_bin_width, optics_geom, optics_qdir, & + photo_const_bindenergy_value + use od_algorithms, only: gaussian + use od_comms, only: my_node_id, comms_reduce, comms_bcast, on_root + use od_io, only: io_error, io_file_unit, stdout, io_time, io_date, seedname + use od_constants, only: inv_sqrt_two_pi, kB, rad_to_deg, twopi, ev_to_j, e_mass, hbar + implicit none + + real(kind=dp), allocatable, dimension(:, :, :, :) :: delta_temp + real(kind=dp), allocatable, dimension(:, :, :, :) :: arpes_mask + real(kind=dp), allocatable, dimension(:, :, :, :) :: emission_gauss + real(kind=dp), allocatable, dimension(:, :, :) :: fermi_dirac + real(kind=dp), allocatable, dimension(:) :: gauss_y, gauss_x + real(kind=dp) :: step(1:2), sub_cell_length(1:2), gauss_e, temp_mat(2, 2), current_k(2), final_fd, xy_max + real(kind=dp) :: k_prefactor, ref_level, kx_broadening, ky_broadening, qe_contrib, time0, time1 + real(kind=dp) :: temp_contribution, gk_factor, norm_vac, qe_factor, width, total_weighted, qe_norm + integer :: i, N_k, N_spin, n_eigen_init, n_eigen, n_eigen_final, atom, gdx, ierr, window_width + integer :: matrix_unit, nsymm_op, x_center, y_center, xdx, ydx, xdx_min, xdx_max, ydx_min, ydx_max, px_max, py_max + integer :: total_ks, xdx_window, ydx_window, ydx_offset, xdx_offset + character(len=100) :: out_string + character(len=99) :: filename + character(len=10) :: char_e, char_ref + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + + time0 = io_time() + if (on_root) then + write (stdout, '(1x,a78)') '+------------ Starting Constant Binding Energy Map Calculation --------------+' + call flush(stdout) + end if + + qe_factor = 1.0_dp/(cell_area) + width = kB*photo_temperature + norm_vac = inv_sqrt_two_pi/width + + ! get kinetic energy at efermi for reference + max_e_kinetic = temp_photon_energy - work_function_eff + total_ks = kpoint_grid_dim(1)*kpoint_grid_dim(2) + ref_level = temp_photon_energy - work_function_eff - photo_const_bindenergy_value + do i = 1, 2 + step(i) = 0.5_dp/real(kpoint_grid_dim(i), dp) + sub_cell_length(i) = sqrt(recip_lattice(i, 1)**2 + recip_lattice(i, 2)**2 + recip_lattice(i, 3)**2)*step(i) + end do + ! diagonal distance between MP points in reciprocal space divided by 2*2*sqrt(2*ln(2)) so that + ! the FWHM = 1/2 the step distance between the kpoints + kx_broadening = sub_cell_length(1)/(4.70964009_dp) + ky_broadening = sub_cell_length(2)/(4.70964009_dp) + ! k_broadening = sqrt((2*e_mass*(photo_bindenergy_broadening*0.01_dp*ev_to_j))/(hbar*hbar))*1E-10 + + ! calculate the number of bins to go left and right + ! set to 8 standard deviations (width) of a gaussian function + window_width = 6 + xdx_window = ceiling(window_width*kx_broadening/photo_pmat_bin_width) + ydx_window = ceiling(window_width*ky_broadening/photo_pmat_bin_width) + + call cell_calc_kpoint_r_cart + max_e_kinetic = temp_photon_energy - work_function_eff + xy_max = sqrt((2*e_mass*((max_e_kinetic + 0.5)*ev_to_j))/(hbar*hbar))*1E-10 + xdx_offset = ceiling(xy_max/photo_pmat_bin_width) + ydx_offset = ceiling(xy_max/photo_pmat_bin_width) + + call elec_read_gk_grid() + + px_max = 2*xdx_offset + 1 + py_max = 2*ydx_offset + 1 + + ! set up the kx x ky matrix + allocate (kxky_matrix(px_max, py_max), stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map_gkgrid - allocation of kxky_matrix failed') + kxky_matrix = 0.0_dp + + allocate (gauss_x(px_max), stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map_gkgrid - allocation of gauss_x failed') + gauss_x = 0.0_dp + + allocate (gauss_y(py_max), stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map_gkgrid - allocation of gauss_y failed') + gauss_y = 0.0_dp + + call prepare_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + total_be_contribs = 0.0_dp + if (index(photo_model, '3step') .gt. 0) then + call photo_calculate_delta(delta_temp, .false.) + do nsymm_op = 1, num_crystal_symmetry_operations + temp_mat = crystal_symmetry_operations(1:2, 1:2, nsymm_op) + ! current_k = matmul(temp_mat, photo_gkgrid(1:2, gdx, n_eigen_init, N_spin, N_k)) + + do atom = 1, max_atoms + do N_k = 1, num_kpoints_on_node(my_node_id) + k_prefactor = kpoint_weight(N_k)*total_ks/num_crystal_symmetry_operations + do N_spin = 1, nspins + do n_eigen_final = 2, nbands + final_fd = 1 - fermi_dirac(n_eigen_final, N_spin, N_k) + do n_eigen_init = 1, n_eigen_final - 1 + temp_contribution = & + qe_factor*photo_matrix_weights(n_eigen_init, n_eigen_final, N_spin, N_k) & + *delta_temp(n_eigen_init, n_eigen_final, N_spin, N_k)*transmit_prob(n_eigen_final, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k)*(I_layer(box_atom(atom), current_photo_energy_index)) & + *fermi_dirac(n_eigen_init, N_spin, N_k)*final_fd & + *(pdos_weights_atoms(n_eigen_init, N_spin, N_k, atom_order(atom)) & + /pdos_weights_k_band(n_eigen_init, N_spin, N_k)) & + *(1.0_dp + field_emission(n_eigen_final, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = arpes_mask(gdx, n_eigen_final, N_spin, N_k) & + *gkgrid_weight(gdx, n_eigen_init, N_spin, N_k) & + *electron_esc(gdx, n_eigen_final, N_spin, N_k, atom) & + *emission_gauss(gdx, n_eigen_init, N_spin, N_k) + current_k = matmul(temp_mat, photo_gkgrid(1:2, gdx, n_eigen_init, N_spin, N_k)) + qe_contrib = k_prefactor*temp_contribution*gk_factor + total_be_contribs = total_be_contribs + qe_contrib + + x_center = nint(current_k(1)/photo_pmat_bin_width) + xdx_offset + xdx_min = max(x_center - xdx_window, 1) + xdx_max = min(x_center + xdx_window, px_max) + do xdx = xdx_min, xdx_max + gauss_x(xdx) = gaussian(current_k(1), kx_broadening, (xdx - xdx_offset)*photo_pmat_bin_width) + end do + y_center = nint(current_k(2)/photo_pmat_bin_width) + ydx_offset + ydx_min = max(y_center - ydx_window, 1) + ydx_max = min(y_center + ydx_window, py_max) + do ydx = ydx_min, ydx_max + gauss_y(ydx) = gaussian(current_k(2), ky_broadening, (ydx - ydx_offset)*photo_pmat_bin_width) + end do + gauss_e = gaussian(E_kinetic(gdx, n_eigen_final, N_spin, N_k), photo_bindenergy_broadening, ref_level) + do ydx = ydx_min, ydx_max + do xdx = xdx_min, xdx_max + kxky_matrix(xdx, ydx) = kxky_matrix(xdx, ydx) + gauss_x(xdx)*gauss_y(ydx)*gauss_e*qe_contrib + end do + end do + end do + end do + end do + end do + end do + end do + end do + + call photo_calculate_delta(delta_temp, .true.) + + do nsymm_op = 1, num_crystal_symmetry_operations + temp_mat = crystal_symmetry_operations(1:2, 1:2, nsymm_op) + do N_k = 1, num_kpoints_on_node(my_node_id) + k_prefactor = kpoint_weight(N_k)*total_ks/num_crystal_symmetry_operations + do N_spin = 1, nspins + do n_eigen_final = 2, nbands + ! if (num_exclude_bands .gt. 1) then + ! if (any(exclude_bands == n_eigen_final)) then + ! cycle + ! end if + ! end if + final_fd = 1 - fermi_dirac(n_eigen_final, N_spin, N_k) + do n_eigen_init = 1, n_eigen_final - 1 + temp_contribution = & + (qe_factor*photo_matrix_weights(n_eigen_init, n_eigen_final, N_spin, N_k) & + *delta_temp(n_eigen_init, n_eigen_final, N_spin, N_k) & + *transmit_prob(n_eigen_final, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k) & + *fermi_dirac(n_eigen_init, N_spin, N_k)*final_fd & + *(pdos_weights_atoms(n_eigen_init, N_spin, N_k, atom_order(max_atoms)) & + /pdos_weights_k_band(n_eigen_init, N_spin, N_k))) & + *(1.0_dp + field_emission(n_eigen_final, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = arpes_mask(gdx, n_eigen_final, N_spin, N_k) & + *gkgrid_weight(gdx, n_eigen_init, N_spin, N_k) & + *electron_esc(gdx, n_eigen_final, N_spin, N_k, max_atoms + 1) & + *emission_gauss(gdx, n_eigen_init, N_spin, N_k) + current_k = matmul(temp_mat, photo_gkgrid(1:2, gdx, n_eigen_init, N_spin, N_k)) + qe_contrib = temp_contribution*gk_factor*k_prefactor + total_be_contribs = total_be_contribs + qe_contrib + + x_center = nint(current_k(1)/photo_pmat_bin_width) + xdx_offset + xdx_min = max(x_center - xdx_window, 1) + xdx_max = min(x_center + xdx_window, px_max) + do xdx = xdx_min, xdx_max + gauss_x(xdx) = gaussian(current_k(1), kx_broadening, (xdx - xdx_offset)*photo_pmat_bin_width) + end do + y_center = nint(current_k(2)/photo_pmat_bin_width) + ydx_offset + ydx_min = max(y_center - ydx_window, 1) + ydx_max = min(y_center + ydx_window, py_max) + do ydx = ydx_min, ydx_max + gauss_y(ydx) = gaussian(current_k(2), ky_broadening, (ydx - ydx_offset)*photo_pmat_bin_width) + end do + gauss_e = gaussian(E_kinetic(gdx, n_eigen_final, N_spin, N_k), photo_bindenergy_broadening, ref_level) + do ydx = ydx_min, ydx_max + do xdx = xdx_min, xdx_max + kxky_matrix(xdx, ydx) = kxky_matrix(xdx, ydx) + gauss_x(xdx)*gauss_y(ydx)*gauss_e*qe_contrib + end do + end do + end do + end do + end do + end do + end do + end do + end if + + if (index(photo_model, '1step') .gt. 0) then + do nsymm_op = 1, num_crystal_symmetry_operations + temp_mat = crystal_symmetry_operations(1:2, 1:2, nsymm_op) + current_k = matmul(temp_mat, photo_gkgrid(1:2, gdx, n_eigen_init, N_spin, N_k)) + do atom = 1, max_atoms + 1 + ! do atom = 1, 1 + do N_k = 1, num_kpoints_on_node(my_node_id) + k_prefactor = kpoint_weight(N_k)*total_ks/num_crystal_symmetry_operations + do N_spin = 1, nspins + kxkybands: do n_eigen = 1, nbands + temp_contribution = (qe_factor*foptical_matrix_weights(n_eigen, N_spin, N_k) & + *electrons_per_state*kpoint_weight(N_k) & + *I_layer(box_atom(atom), current_photo_energy_index) & + *fermi_dirac(n_eigen, N_spin, N_k) & + *(pdos_weights_atoms(n_eigen, N_spin, N_k, atom_order(atom)) & + /pdos_weights_k_band(n_eigen, N_spin, N_k))) & + *(1.0_dp + field_emission(n_eigen, N_spin, N_k)) + do gdx = 1, photo_gkmax + gk_factor = arpes_mask(gdx, n_eigen, N_spin, N_k) & + *gkgrid_weight(gdx, n_eigen, N_spin, N_k) & + *electron_esc(gdx, n_eigen, N_spin, N_k, atom) & + *emission_gauss(gdx, n_eigen, N_spin, N_k) + + current_k = matmul(temp_mat, photo_gkgrid(1:2, gdx, n_eigen, N_spin, N_k)) + qe_contrib = temp_contribution*gk_factor*k_prefactor + total_be_contribs = total_be_contribs + qe_contrib + + x_center = nint(current_k(1)/photo_pmat_bin_width) + xdx_offset + xdx_min = max(x_center - xdx_window, 1) + xdx_max = min(x_center + xdx_window, px_max) + do xdx = xdx_min, xdx_max + gauss_x(xdx) = gaussian(current_k(1), kx_broadening, (xdx - xdx_offset)*photo_pmat_bin_width) + end do + y_center = nint(current_k(2)/photo_pmat_bin_width) + ydx_offset + ydx_min = max(y_center - ydx_window, 1) + ydx_max = min(y_center + ydx_window, py_max) + do ydx = ydx_min, ydx_max + gauss_y(ydx) = gaussian(current_k(2), ky_broadening, (ydx - ydx_offset)*photo_pmat_bin_width) + end do + gauss_e = gaussian(E_kinetic(gdx, n_eigen, N_spin, N_k), photo_bindenergy_broadening, ref_level) + do ydx = ydx_min, ydx_max + do xdx = xdx_min, xdx_max + kxky_matrix(xdx, ydx) = kxky_matrix(xdx, ydx) + gauss_x(xdx)*gauss_y(ydx)*gauss_e*qe_contrib + end do + end do + end do + end do kxkybands + end do + end do + end do + end do + end if + + call comms_reduce(kxky_matrix(1, 1), px_max*py_max, 'SUM') + call comms_reduce(total_be_contribs, 1, 'SUM') + + if (on_root) then + total_weighted = sum(kxky_matrix(:, :)) + if (total_weighted .gt. 0.0_dp) then + qe_norm = total_be_contribs/total_weighted + else + qe_norm = 1.0_dp + end if + kxky_matrix = kxky_matrix*qe_norm + + write (char_e, '(F7.3)') temp_photon_energy + write (char_ref, '(F7.2)') photo_const_bindenergy_value + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_ref_'// & + trim(adjustl(char_ref))//'_const_map.dat' + write (stdout, '(1x,a)') '| Writing out to *SEEDNAME*_'//trim(photo_model)// & + '_'//trim(adjustl(char_e))//'_ref_'//trim(adjustl(char_ref))//'_const_map.dat' + matrix_unit = io_file_unit() + open (unit=matrix_unit, action='write', file=filename) + + call io_date(cdate, ctime) + write (matrix_unit, '(a66,a11,a4,a9)') '## OptaDOS Photoemission: Printing Constant Binding Energy Map on ',& + & cdate, ' at ', ctime + write (matrix_unit, '(a13,a)') '## Seedname: ', trim(adjustl(seedname)) + write (matrix_unit, '(a24,a8)') '## Photoemission Model: ', trim(adjustl(photo_model)) + write (matrix_unit, '(a31,a12)') '## Transverse Momentum Model : ', trim(adjustl(photo_momentum)) + write (matrix_unit, '(a23,f7.3)') '## Photon Energy [eV]: ', temp_photon_energy + write (matrix_unit, '(a21,a15)') '## Optics Geometry : ', trim(adjustl(optics_geom)) + write (matrix_unit, '(a39,3(1x,f10.5))') '## Optics q-dir vector [unnormalised] :', optics_qdir(1:3) + write (matrix_unit, '(a64,2(1x,f7.2))') '## Emission angle theta min, max (w.r.t. surface normal) [deg]: ', & + photo_theta_min, photo_theta_max + write (matrix_unit, '(a54,2(1x,f7.2))') '## Emission angle phi min, max (w.r.t. x-axis) [deg]: ', & + photo_phi_min, photo_phi_max + write (matrix_unit, '(a44,f9.5)') '## Kinetic Energy of Electrons shown [eV] : ', ref_level + write (matrix_unit, '(a44,f9.5)') '## Reference Energy of Map (E-E_F) [eV] : ', photo_const_bindenergy_value + write (matrix_unit, '(a44,f9.5)') '## Momentum bin width [1/A] : ', photo_pmat_bin_width + write (matrix_unit, '(a44,f9.5)') '## Binding energy broadening width [eV] : ', photo_bindenergy_broadening + write (matrix_unit, '(a19,i10,a3,i10,a2)') '## Matrix Shape : ( ', px_max, ' , ', py_max, ' )' + + write (out_string, '(I0,"(1x,",a,")")') px_max, 'ES25.12E3' + do ydx = 1, py_max + write (matrix_unit, '('//trim(out_string)//')') (kxky_matrix(xdx, ydx), xdx=1, px_max) + end do + close (unit=matrix_unit) + end if + + deallocate (kxky_matrix, stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map_gkgrid - deallocation of kxky_matrix failed') + deallocate (gauss_x, stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map_gkgrid - failed to deallocate gauss_x') + deallocate (gauss_y, stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map_gkgrid - failed to deallocate gauss_y') + deallocate (photo_gkgrid, stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map_gkgrid - failed to deallocate photo_gkgrid') + call deallocate_emission_arrays(fermi_dirac, arpes_mask, emission_gauss) + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a45,14x,f11.3,a8)') '+ Time to calculate const. binding energy map', time1 - time0, ' (sec) +' + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + call flush(stdout) + end if + + end subroutine const_binding_energy_map_gkgrid + + subroutine write_qe_tensor + !*=============================================================================== + ! This subroutine writes either the transverse energy or the binding energy + ! after the Gaussian broadening has been applied. + ! orig. Victor Chang, 7 February 2020 + ! edited Felix Mildner, after April 2023 + !=============================================================================== + use od_cell, only: num_kpoints_on_node, cell_calc_kpoint_r_cart + use od_electronic, only: nbands, nspins + use od_comms, only: my_node_id, on_root, num_nodes, comms_send, comms_recv, root_id, comms_reduce, comms_bcast + use od_io, only: io_error, seedname, io_file_unit, io_date, io_time, stdout + use od_parameters, only: photo_model, photo_momentum, iprint, devel_flag, optics_geom, optics_qdir + implicit none + + integer :: atom, matrix_unit + integer :: N_k, N_spin, n_eigen, kpt_total, band_num + character(len=99) :: filename + character(len=100) :: out_string + character(len=10) :: char_e + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + real(kind=dp) :: time0, time1 + + time0 = io_time() + + call cell_calc_kpoint_r_cart + kpt_total = sum(num_kpoints_on_node(0:num_nodes - 1)) + if (num_nodes .gt. 1) then + call write_distributed_qe_data(kpt_total) + else + matrix_unit = io_file_unit() + write (char_e, '(F7.3)') temp_photon_energy + if (index(devel_flag, 'final') .gt. 0 .and. index(photo_model, '3step') .gt. 0) then + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_qe_tensor_final.dat' + else + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_qe_tensor.dat' + end if + open (unit=matrix_unit, action='write', file=filename) + call io_date(cdate, ctime) + write (matrix_unit, '(a53,a11,a4,a9)') '## OptaDOS Photoemission: Printing Full QE tensor on ',& + & cdate, ' at ', ctime + write (matrix_unit, '(a13,a)') '## Seedname: ', trim(adjustl(seedname)) + write (matrix_unit, '(a24,a12)') '## Photoemission Model: ', trim(adjustl(photo_model)) + write (matrix_unit, '(a31,a12)') '## Transverse Momentum Model : ', trim(adjustl(photo_momentum)) + write (matrix_unit, '(a23,f7.3)') '## Photon Energy [eV]: ', temp_photon_energy + write (matrix_unit, '(a21,a15)') '## Optics Geometry : ', trim(adjustl(optics_geom)) + write (matrix_unit, '(a39,3(1x,f10.5))') '## Optics q-dir vector [unnormalised] :', optics_qdir(1:3) + if (index(devel_flag, 'final') .gt. 0 .and. index(photo_model, '3step') .gt. 0) then + write (matrix_unit, '(a69)') '## Writing the contributions of excitations into the !!FINAL!! states' + end if + write (matrix_unit, '(a61,a,a6)') '## Find band energies and fractional k-point coordinates in: ', trim(seedname), '.bands' + ! Printing out the info on root_node + write (out_string, '(I0,"(1x,",a,")")') nbands, 'ES16.8E3' + + if (index(photo_model, '3step') .gt. 0) then + if (index(devel_flag, 'single') .gt. 0) then + n_eigen = len_trim(devel_flag) + read (devel_flag(n_eigen - 2:n_eigen), *) band_num + write (matrix_unit, '(a42,1x,I3)') '## Writing contributions into final band #', band_num + write (matrix_unit, '(a31,4(1x,I5),1x,1a)') '## (Reduced) QE Matrix Shape: (', nbands, nspins, kpt_total, max_atoms,& + & ')' + do atom = 1, max_atoms + 1 + if (atom .eq. max_atoms + 1) write (matrix_unit, '(a21)') '## Bulk Contribution:' + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + write (matrix_unit, '('//trim(out_string)//')') & + (qe_tsm(n_eigen, band_num, N_spin, N_k, atom), n_eigen=1, nbands) + end do + end do + end do + else if (index(devel_flag, 'final') .gt. 0) then + write (matrix_unit, '(a79)') '## (Reduced) QE Matrix where each row contains the contributions from each band' + write (matrix_unit, '(a39)') '## at a certain k-point, spin, and atom' + write (matrix_unit, '(a31,4(1x,I5),1x,1a)') '## (Reduced) QE Matrix Shape: (', nbands, nspins, kpt_total, max_atoms,& + & ')' + do atom = 1, max_atoms + 1 + if (atom .eq. max_atoms + 1) write (matrix_unit, '(a21)') '## Bulk Contribution:' + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + write (matrix_unit, '('//trim(out_string)//')') & + (sum(qe_tsm(1:nbands, n_eigen, N_spin, N_k, atom)), n_eigen=1, nbands) + end do + end do + end do + else + write (matrix_unit, '(a79)') '## (Reduced) QE Matrix where each row contains the contributions from each band' + write (matrix_unit, '(a39)') '## at a certain k-point, spin, and atom' + write (matrix_unit, '(a31,4(1x,I5),1x,1a)') '## (Reduced) QE Matrix Shape: (', nbands, nspins, kpt_total, max_atoms,& + & ')' + do atom = 1, max_atoms + 1 + if (atom .eq. max_atoms + 1) write (matrix_unit, '(a21)') '## Bulk Contribution:' + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + write (matrix_unit, '('//trim(out_string)//')') & + (sum(qe_tsm(n_eigen, 1:nbands, N_spin, N_k, atom)), n_eigen=1, nbands) + end do + end do + end do + end if + elseif (index(photo_model, '1step') .gt. 0) then + write (matrix_unit, '(a79)') '## (Reduced) QE Matrix where each row contains the contributions from each band' + write (matrix_unit, '(a39)') '## at a certain k-point, spin, and atom' + write (matrix_unit, '(1x,a31,4(1x,I5),1x,1a)') '## (Reduced) QE Matrix Shape: (', nbands, nspins, kpt_total, max_atoms,& + & ')' + do atom = 1, max_atoms + 1 + if (atom .eq. max_atoms + 1) write (matrix_unit, '(a21)') '## Bulk Contribution:' + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + write (matrix_unit, '('//trim(out_string)//')') (qe_osm(n_eigen, N_spin, N_k, atom), n_eigen=1, nbands) + end do + end do + end do + end if + close (unit=matrix_unit) + end if + + time1 = io_time() + if (on_root .and. iprint .gt. 1) then + write (stdout, '(1x,a78)') '+----------------------------------------------------------------------------+' + write (stdout, '(1x,a37,22x,f11.3,a8)') '+ Time to write the qe tensor to file', time1 - time0, ' (sec) +' + end if + + end subroutine write_qe_tensor + + subroutine write_distributed_qe_data(kpt_total) + !* This subroutine writes the distributed qe tensor to a single file. + ! To save on required memory the output file is accessed by each MPI process in turn + ! and writes its values/contents one after the other. + ! F. Mildner, June 2023 + use od_cell, only: num_kpoints_on_node, cell_calc_kpoint_r_cart + use od_electronic, only: nspins, nbands + use od_comms, only: my_node_id, on_root, num_nodes, comms_send, comms_recv, root_id, comms_bcast + use od_io, only: io_error, io_file_unit, io_date, io_time, seedname + use od_parameters, only: photo_model, photo_momentum, devel_flag + + implicit none + real(kind=dp), dimension(:, :, :), allocatable :: qe_mat_temp + real(kind=dp), dimension(:, :, :, :), allocatable :: tsm_reduced + integer, intent(in) :: kpt_total + character(len=99) :: filename + character(len=100) :: out_string + character(len=10) :: char_e + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + integer:: N_k, N_spin, n_eigen, atom, token, matrix_unit, ierr, inode + + ! On root open file and write header + if (on_root) then + ! Writing header to output file + write (char_e, '(F7.3)') temp_photon_energy + if (index(devel_flag, 'final') .gt. 0 .and. index(photo_model, '3step') .gt. 0) then + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_qe_tensor_final.dat' + else + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_qe_tensor.dat' + end if + matrix_unit = io_file_unit() + open (unit=matrix_unit, action='write', file=filename) + call io_date(cdate, ctime) + write (matrix_unit, *) '## OptaDOS Photoemission: Printing QE Matrix on ', cdate, ' at ', ctime + write (matrix_unit, *) '## Seedname: ', trim(seedname) + write (matrix_unit, *) '## Photoemission Model: ', trim(photo_model) + write (matrix_unit, '(a31,a12)') '## Transverse Momentum Model : ', trim(adjustl(photo_momentum)) + write (matrix_unit, *) '## Photon Energy: ', trim(adjustl(char_e)) + write (matrix_unit, *) '## Find band energies and fractional k-point coordinates in: ', trim(seedname), '.bands' + write (matrix_unit, *) '## (Reduced) QE Matrix where each row contains the contributions from each band' + write (matrix_unit, *) '## at a certain k-point, spin, and atom' + write (matrix_unit, '(1x,a31,4(1x,I5),1x,1a)') '## (Reduced) QE Matrix Shape: (', nbands, nspins, kpt_total, & + max_atoms + 1, ')' + allocate (qe_mat_temp(nbands, nspins, num_kpoints_on_node(0)), stat=ierr) + if (ierr /= 0) call io_error('Error: write_distributed_qe_data - failed to allocate qe_mat_temp on root') + token = -1 + end if + write (out_string, '(I0,"(1x,",a,")")') nbands, 'ES16.8E3' + + ! allocate and sum the 3step qe matrix on non-root + if (.not. on_root) then + if (index(photo_model, '3step') .gt. 0) then + allocate (tsm_reduced(nbands, nspins, num_kpoints_on_node(0), max_atoms + 1), stat=ierr) + if (ierr /= 0) call io_error('Error: write_distributed_qe_data - failed to allocate tsm_reduced') + if (index(devel_flag, 'final') .gt. 0) then + tsm_reduced = sum(qe_tsm, dim=1) + else + tsm_reduced = sum(qe_tsm, dim=2) + end if + end if + end if + ! For each atom until max_atoms+1 + do atom = 1, max_atoms + 1 + ! On non root nodes + if (.not. on_root) then + ! - wait for the token + call comms_recv(token, 1, 0) + ! - send the respective qe_matrix for that specific atom + if (index(photo_model, '3step') .gt. 0) then + call comms_send(tsm_reduced(1, 1, 1, atom), nbands*nspins*num_kpoints_on_node(my_node_id), 0) + elseif (index(photo_model, '1step') .gt. 0) then + call comms_send(qe_osm(1, 1, 1, atom), nbands*nspins*num_kpoints_on_node(my_node_id), 0) + end if + ! - send token back to root node + call comms_send(token, 1, 0) + ! On root node + elseif (on_root) then + do inode = 1, num_nodes - 1 + ! - send to the token to notes in turn + call comms_send(token, 1, inode) + ! - receive the qe_matrix from the other notes and write it to the file + call comms_recv(qe_mat_temp(1, 1, 1), nbands*nspins*num_kpoints_on_node(inode), inode) + ! write out the qe_matrix to the file + do N_k = 1, num_kpoints_on_node(inode) + do N_spin = 1, nspins + write (matrix_unit, '('//trim(out_string)//')') (qe_mat_temp(n_eigen, N_spin, N_k), n_eigen=1, nbands) + end do + end do + ! - receive the token from a node + call comms_recv(token, 1, inode) + end do + ! - write root qe_matrix elements + if (index(photo_model, '3step') .gt. 0) then + if (index(devel_flag, 'final') .gt. 0) then + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + write (matrix_unit, '('//trim(out_string)//')') & + (sum(qe_tsm(1:nbands, n_eigen, N_spin, N_k, atom)), n_eigen=1, nbands) + end do + end do + else + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + write (matrix_unit, '('//trim(out_string)//')') & + (sum(qe_tsm(n_eigen, 1:nbands, N_spin, N_k, atom)), n_eigen=1, nbands) + end do + end do + end if + elseif (index(photo_model, '1step') .gt. 0) then + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + write (matrix_unit, '('//trim(out_string)//')') & + (qe_osm(n_eigen, N_spin, N_k, atom), n_eigen=1, nbands) + end do + end do + end if + ! Write header for bulk contrib using root node + if (atom .eq. max_atoms) write (matrix_unit, '(1x,a21)') '## Bulk Contribution:' + end if + end do + if (on_root) then + close (unit=matrix_unit) + deallocate (qe_mat_temp, stat=ierr) + if (ierr /= 0) call io_error('Error: write_distributed_qe_data - failed to deallocate qe_mat_temp') + elseif (.not. on_root) then + if (index(photo_model, '3step') .gt. 0) then + deallocate (tsm_reduced, stat=ierr) + if (ierr /= 0) call io_error('Error: write_distributed_qe_data - failed to deallocate tsm_reduced') + end if + end if + end subroutine write_distributed_qe_data + + subroutine write_distributed_fem_data(kpt_total) + !*************************************************************** + ! This subroutine writes the distributed free electron matrix element tensor to a single file. + ! To save on required memory the output file is accessed by each MPI process in turn + ! and writes its values/contents one after the other. + ! F. Mildner, June 2023 + + use od_cell, only: num_kpoints_on_node, cell_calc_kpoint_r_cart + use od_electronic, only: nspins, nbands + use od_comms, only: my_node_id, on_root, num_nodes, comms_send, comms_recv, root_id, comms_bcast + use od_io, only: io_error, io_file_unit, io_date, io_time, seedname + use od_parameters, only: photo_model, photo_momentum + + implicit none + real(kind=dp), dimension(:, :, :), allocatable :: fem_mat_temp + ! real(kind=dp), dimension(:, :, :, :), allocatable :: tsm_reduced + integer, intent(in) :: kpt_total + character(len=99) :: filename + character(len=100) :: out_string + character(len=10) :: char_e + character(len=9) :: ctime ! Temp. time string + character(len=11) :: cdate ! Temp. date string + integer:: N_k, N_spin, n_eigen, token, matrix_unit, ierr, inode + + ! On root open file and write header + + if (on_root) then + ! Writing header to output file + write (char_e, '(F7.3)') temp_photon_energy + filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_fem_matrix.dat' + matrix_unit = io_file_unit() + open (unit=matrix_unit, action='write', file=filename) + call io_date(cdate, ctime) + write (matrix_unit, *) '## OptaDOS Photoemission: Printing OME Matrix on ', cdate, ' at ', ctime + write (matrix_unit, *) '## Seedname: ', trim(seedname) + write (matrix_unit, *) '## Photoemission Model: ', trim(photo_model) + write (matrix_unit, '(a31,a12)') '## Transverse Momentum Model : ', trim(adjustl(photo_momentum)) + write (matrix_unit, *) '## Photon Energy: ', trim(adjustl(char_e)) + write (matrix_unit, *) '## Find band energies and fractional k-point coordinates in: ', trim(seedname), '.bands' + write (matrix_unit, *) '## (Reduced) QE Matrix where each row contains the contributions from each band' + write (matrix_unit, *) '## at a certain k-point, spin, and atom' + write (matrix_unit, '(1x,a31,3(1x,I5),1x,1a)') '## (Reduced) QE Matrix Shape: (', nbands, kpt_total, nspins, ')' + allocate (fem_mat_temp(nbands, num_kpoints_on_node(0), nspins), stat=ierr) + if (ierr /= 0) call io_error('Error: write_distributed_qe_data - failed to allocate fem_mat_temp on root') + token = -1 + end if + write (out_string, '(I0,"(1x,",a,")")') nbands, 'ES16.8E3' + + ! On non root nodes + if (.not. on_root) then + ! - wait for the token + call comms_recv(token, 1, 0) + ! - send the respective qe_matrix for that specific atom + call comms_send(foptical_matrix_weights(1, 1, 1), nbands*nspins*num_kpoints_on_node(my_node_id), 0) + ! - send token back to root node + call comms_send(token, 1, 0) + ! On root node + elseif (on_root) then + do inode = 1, num_nodes - 1 + ! - send to the token to notes in turn + call comms_send(token, 1, inode) + ! - receive the qe_matrix from the other notes and write it to the file + call comms_recv(fem_mat_temp(1, 1, 1), nbands*nspins*num_kpoints_on_node(inode), inode) + ! write out the qe_matrix to the file + do N_spin = 1, nspins + do N_k = 1, num_kpoints_on_node(inode) + write (matrix_unit, '('//trim(out_string)//')') (fem_mat_temp(n_eigen, N_k, N_spin), n_eigen=1, nbands) + end do + end do + ! - receive the token from a node + call comms_recv(token, 1, inode) + end do + ! - write root qe_matrix elements + do N_k = 1, num_kpoints_on_node(my_node_id) + do N_spin = 1, nspins + write (matrix_unit, '('//trim(out_string)//')') (foptical_matrix_weights(n_eigen, N_spin, N_k), n_eigen=1, nbands) + end do + end do + close (unit=matrix_unit) + deallocate (fem_mat_temp, stat=ierr) + if (ierr /= 0) call io_error('Error: write_distributed_qe_data - failed to deallocate fem_mat_temp') + end if + end subroutine write_distributed_fem_data + + subroutine photo_deallocate + !*************************************************************** + ! This subroutine deallocates all the quantities which have not + ! been deallocated yet + + use od_io, only: io_error + use od_electronic, only: foptical_mat + implicit none + integer :: ierr + + if (allocated(phi_arpes)) then + deallocate (phi_arpes, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate phi_arpes') + end if + + if (allocated(theta_arpes)) then + deallocate (theta_arpes, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate theta_arpes') + end if + + if (allocated(theta_internal)) then + deallocate (theta_internal, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate theta_internal') + end if + + if (allocated(refract)) then + deallocate (refract, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate refract') + end if + + if (allocated(absorp)) then + deallocate (absorp, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate absorp') + end if + + if (allocated(electron_esc)) then + deallocate (electron_esc, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate electron_esc') + end if + + if (allocated(layer_qe)) then + deallocate (layer_qe, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate layer_qe') + end if + + if (allocated(imfp_val)) then + deallocate (imfp_val, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate imfp_val') + end if + + if (allocated(reflect)) then + deallocate (reflect, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate reflect') + end if + + if (allocated(photo_matrix_weights)) then + deallocate (photo_matrix_weights, stat=ierr) + if (ierr /= 0) call io_error('Error: calc_photo_optics - failed to deallocate photo_matrix_weights') + end if + + if (allocated(E_transverse)) then + deallocate (E_transverse, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate E_transverse') + end if + + if (allocated(absorp_photo)) then + deallocate (absorp_photo, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate absorp_photo') + end if + + if (allocated(atom_order)) then + deallocate (atom_order, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate atom_order') + end if + + if (allocated(pdos_weights_atoms)) then + deallocate (pdos_weights_atoms, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate pdos_weights_atoms') + end if + + if (allocated(pdos_weights_k_band)) then + deallocate (pdos_weights_k_band, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate pdos_weights_k_band') + end if + + if (allocated(index_energy)) then + deallocate (index_energy, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate index_energy') + end if + + if (allocated(I_layer)) then + deallocate (I_layer, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate I_layer') + end if + + if (allocated(E_kinetic)) then + deallocate (E_kinetic, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate E_kinetic') + end if + + if (allocated(field_emission)) then + deallocate (field_emission, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate field_emission') + end if + + if (allocated(qe_tsm)) then + deallocate (qe_tsm, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate qe_tsm') + end if + + if (allocated(qe_osm)) then + deallocate (qe_osm, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate qe_osm') + end if + + if (allocated(foptical_mat)) then + deallocate (foptical_mat, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate foptical_mat') + end if + + if (allocated(foptical_matrix_weights)) then + deallocate (foptical_matrix_weights, stat=ierr) + if (ierr /= 0) call io_error('Error: photo_deallocate - failed to deallocate foptical_matrix_weights') + end if + + if (allocated(gkgrid_weight)) then + deallocate (gkgrid_weight, stat=ierr) + if (ierr /= 0) call io_error('Error: const_binding_energy_map - failed to deallocate gkgrid_weight') + end if + + end subroutine photo_deallocate + +end module od_photo diff --git a/optados/src/projection_utils.f90 b/optados/src/projection_utils.f90 index 2b73f7d1..ee8332fb 100644 --- a/optados/src/projection_utils.f90 +++ b/optados/src/projection_utils.f90 @@ -588,9 +588,9 @@ subroutine projection_analyse_atom(ctemp, atom_label, species_proj) write (stderr, *) "PDOS string atom ", trim(c_symbol), " matches none of ", adjustl(proj_symbol(:)) elseif (atom_label) then write (stderr, *) "PDOS string atom ", trim(c_symbol)//":"//trim(catom_label), " matches none of ", adjustl(proj_symbol(:)) - endif + end if call io_error('projection_analyse_atom: Failed to match atomic symbol in pdos string') - endif + end if !! Parse if there's a particular species site number. ie. He3 counter = 0 diff --git a/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L-out.cell b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L-out.cell new file mode 100644 index 00000000..ea489c0b --- /dev/null +++ b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L-out.cell @@ -0,0 +1,127 @@ +# CELL file written 19:27:02 (GMT-0.0) 22nd March 2026 from run Cu100_5L + +%BLOCK lattice_cart + ANG + 2.51942715245740 0.00000000000000 0.00000000000000 + 0.00000000000000 2.51942715245740 0.00000000000000 + 0.00000000000000 0.00000000000000 23.9075200000000 +%ENDBLOCK lattice_cart + +%BLOCK cell_constraints + 1 2 0 + 0 0 0 +%ENDBLOCK cell_constraints + +%BLOCK positions_frac + Cu 0.999999999024619 0.000000000000000 0.686291180348275 + Cu 0.500000001496888 0.500000001496888 0.611774709380145 + Cu 0.000000000000000 0.999999999024619 0.537258237993736 + Cu 0.500000001496888 0.500000001496888 0.462741767025605 + Cu 0.999999999024619 0.000000000000000 0.388225295639196 +%ENDBLOCK positions_frac + +FIX_COM : true + +%BLOCK species_pot + Cu 3|2.2|2.0|1.0|10|12|13|40:41:32(qc=6) +%ENDBLOCK species_pot + +SYMMETRY_TOL : 0.001000 + +%BLOCK symmetry_ops +# Symm. op. 1 E + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 2 I + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.999999998049239 0.000000000000000 0.074516475987472 +# Symm. op. 3 4 + 0.000000000000000 1.000000000000000 0.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.999999999024619 0.000000000975381 0.000000000000000 +# Symm. op. 4 -4 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.999999999024619 0.999999999024619 0.074516475987472 +# Symm. op. 5 2 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.999999998049239 0.000000000000000 0.000000000000000 +# Symm. op. 6 m + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.074516475987472 +# Symm. op. 7 4 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.999999999024619 0.999999999024619 0.000000000000000 +# Symm. op. 8 -4 + 0.000000000000000 1.000000000000000 0.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.999999999024619 0.000000000975381 0.074516475987472 +# Symm. op. 9 2 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.000000000000000 0.000000000000000 0.074516475987472 +# Symm. op. 10 m + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.999999998049239 0.000000000000000 0.000000000000000 +# Symm. op. 11 2 + 0.000000000000000 -1.000000000000000 0.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.999999999024619 0.999999999024619 0.074516475987472 +# Symm. op. 12 m + 0.000000000000000 1.000000000000000 0.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.999999999024619 0.000000000975381 0.000000000000000 +# Symm. op. 13 2 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.999999998049239 0.000000000000000 0.074516475987472 +# Symm. op. 14 m + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 -1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 +# Symm. op. 15 2 + 0.000000000000000 1.000000000000000 0.000000000000000 + 1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 -1.000000000000000 + 0.999999999024619 0.000000000975381 0.074516475987472 +# Symm. op. 16 m + 0.000000000000000 -1.000000000000000 0.000000000000000 + -1.000000000000000 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 1.000000000000000 + 0.999999999024619 0.999999999024619 0.000000000000000 +%ENDBLOCK symmetry_ops + +kpoint_mp_grid : 9 9 1 + +spectral_kpoint_mp_grid : 9 9 1 + +bs_kpoint_mp_grid : 9 9 1 + +optics_kpoint_mp_grid : 9 9 1 + +elnes_kpoint_mp_grid : 9 9 1 + +magres_kpoint_mp_grid : 9 9 1 + +phonon_kpoint_mp_grid : 9 9 1 + diff --git a/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 new file mode 100644 index 00000000..6b98dbb5 Binary files /dev/null and b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 differ diff --git a/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.cell b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.cell new file mode 100644 index 00000000..3f099f4f --- /dev/null +++ b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.cell @@ -0,0 +1,28 @@ +%BLOCK lattice_cart +2.58217301279307 0.00000000000000 0.00000000000000 +0.00000000000000 2.58217301279307 0.00000000000000 +0.00000000000000 0.00000000000000 23.9075199999761 +%ENDBLOCK lattice_cart + +%BLOCK positions_frac + Cu 0.999999999024619 0.000000000000000 0.685805205163667 + Cu 0.500000001496888 0.500000001496888 0.612581924538433 + Cu 0.000000000000000 0.999999999024619 0.537258237993736 + Cu 0.500000001496888 0.500000001496888 0.461934551867318 + Cu 0.999999999024619 0.000000000000000 0.388711270823805 +%ENDBLOCK positions_frac + +%BLOCK CELL_CONSTRAINTS +1 2 0 +0 0 0 +%ENDBLOCK CELL_CONSTRAINTS + +symmetry_generate +kpoint_mp_grid : 9 9 1 +#spectral_kpoint_mp_grid : 9 9 1 + +%BLOCK spectral_kpoints_list +-0.33333333 -0.33333333 0.00000000 0.44444444 +0.00000000 -0.33333333 0.00000000 0.44444444 +0.00000000 0.00000000 0.00000000 0.11111112 +%ENDBLOCK spectral_kpoints_list \ No newline at end of file diff --git a/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 new file mode 100644 index 00000000..2c51a4ad Binary files /dev/null and b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 differ diff --git a/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.fem_fmt.bz2 b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.fem_fmt.bz2 new file mode 100644 index 00000000..6ac94a1c Binary files /dev/null and b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.fem_fmt.bz2 differ diff --git a/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.gkgrid_fmt.bz2 b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.gkgrid_fmt.bz2 new file mode 100644 index 00000000..8cf1870a Binary files /dev/null and b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.gkgrid_fmt.bz2 differ diff --git a/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 new file mode 100644 index 00000000..1562d96c Binary files /dev/null and b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 differ diff --git a/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.param b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.param new file mode 100644 index 00000000..1e04af8f --- /dev/null +++ b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.param @@ -0,0 +1,29 @@ +TASK: SPECTRAL +CUT_OFF_ENERGY: 354 eV + +OPT_STRATEGY: Speed +XC_FUNCTIONAL: PBE +SPIN_POLARIZED: FALSE +PERC_EXTRA_BANDS: 25 +ELEC_ENERGY_TOL: 1e-07 eV +geom_max_iter : 500 +MAX_SCF_CYCLES: 1000 +SMEARING_WIDTH: 300.0 K + +geom_force_tol : 0.005 + +SPECTRAL_TASK: All +MIXING_SCHEME: Pulay + +WRITE_FORMATTED_POTENTIAL: TRUE +WRITE_FORMATTED_DENSITY: TRUE +PDOS_CALCULATE_WEIGHTS: TRUE + +write_cell_structure : T +write_cif_structure : T + +IPRINT : 1 + +#%BLOCK devel_code +#fem_spec: energy_min: 5.9 energy_max: 6 energy_step: 0.01 energy_fermi: **** energy_workfct: 4.2202 new_approach :endfem_spec +#%ENDBLOCK devel_code \ No newline at end of file diff --git a/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 new file mode 100644 index 00000000..7d5b400b Binary files /dev/null and b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 differ diff --git a/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 new file mode 100644 index 00000000..ac59367b Binary files /dev/null and b/optados/test-suite/checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 differ diff --git a/optados/test-suite/tests/jobconfig b/optados/test-suite/tests/jobconfig index 0547df84..26b40d8e 100644 --- a/optados/test-suite/tests/jobconfig +++ b/optados/test-suite/tests/jobconfig @@ -386,11 +386,294 @@ program = OD2OD_FMT_OK inputs_args = ('', '-i ome_bin -o ome_fmt -w Si2_out Si2') output = Si2_out.ome_fmt +#-------------------------------------------------------------- +# P h o t o e m i s s i o n T e s t s +#-------------------------------------------------------------- +# Test coverage: +# +# Models: 3step, 1step, ds_like +# Tasks: photoemission, photo_energy_sweep +# IMFP: const, layers +# Momentum: crystal, gkgrid +# Outputs: qe_tensor, bindenergy_curve, ekin_ptrans_map, +# const_bindenergy_p_map +# Modes: serial, mpi +# Failures: missing keys, invalid values, bad sweep parameters, +# tmprob misuse, etc. + +# MODEL TASK IMFP MOMENTUM TMPROB OUTPUTS/OPTS EXEC +# Test name | 3S 1S DS | PE SW | C L | K G | T0 T1 | QT EDC MAP EF ERR | S M +# ------------------------------------------+----------+---------+--------+--------+--------+--------------------+-------- +# testopt_photo_1s_constbindmap_mpi | . x . | x . | x . | x . | x . | . . x . . | . x +# testopt_photo_1s_constbindmap_serial | . x . | x . | x . | x . | x . | . . x . . | x . +# testopt_photo_1s_ekinptrans_mpi | . x . | x . | x . | x . | x . | . . x . . | . x +# testopt_photo_1s_ekinptrans_serial | . x . | x . | x . | x . | x . | . . x . . | x . +# testopt_photo_1s_general | . x . | x . | x . | x . | x . | . . . . . | x . +# testopt_photo_1s_layers | . x . | x . | . x | x . | x . | . . . . . | x . +# testopt_photo_3s_bindenergy | x . . | x . | x . | x . | x . | . x . . . | x . +# testopt_photo_3s_field | x . . | x . | x . | x . | x . | . . . x . | x . +# testopt_photo_3s_general | x . . | x . | x . | x . | x . | . . . . . | x . +# testopt_photo_3s_gkgrid | x . . | x . | x . | . x | x . | . . . . . | x . +# testopt_photo_3s_invalid_imfp_choice_fail | x . . | x . | x . | x . | x . | . . . . x | x . +# testopt_photo_3s_invalid_model_fail | x . . | x . | x . | x . | x . | . . . . x | x . +# testopt_photo_3s_invalid_momentum_fail | x . . | x . | x . | x . | x . | . . . . x | x . +# testopt_photo_3s_layers | x . . | x . | . x | x . | x . | . . . . . | x . +# testopt_photo_3s_qemat_mpi | x . . | x . | x . | x . | x . | x . . . . | . x +# testopt_photo_3s_qemat_serial | x . . | x . | x . | x . | x . | x . . . . | x . +# testopt_photo_3s_rm_imfp_value_fail | x . . | x . | x . | x . | x . | . . . . x | x . +# testopt_photo_3s_rm_photon_energy_fail | x . . | x . | x . | x . | x . | . . . . x | x . +# testopt_photo_3s_rm_slab_max_fail | x . . | x . | x . | x . | x . | . . . . x | x . +# testopt_photo_3s_rm_slab_min_fail | x . . | x . | x . | x . | x . | . . . . x | x . +# testopt_photo_3s_rm_task_fail | x . . | x . | x . | x . | x . | . . . . x | x . +# testopt_photo_3s_rm_work_function_fail | x . . | x . | x . | x . | x . | . . . . x | x . +# testopt_photo_3s_sweep | x . . | . x | x . | x . | x . | . . . . . | x . +# testopt_photo_3s_sweep_missing_max_fail | x . . | . x | x . | x . | x . | . . . . x | x . +# testopt_photo_3s_sweep_missing_min_fail | x . . | . x | x . | x . | x . | . . . . x | x . +# testopt_photo_3s_sweep_mpi | x . . | . x | x . | x . | x . | . . . . . | . x +# testopt_photo_3s_sweep_step_fail | x . . | . x | x . | x . | x . | . . . . x | x . +# testopt_photo_3s_tmprob_fail | x . . | x . | x . | x . | . x | . . . . x | x . +# testopt_photo_ds_general | . . x | x . | x . | x . | x . | . . . . . | x . + +# ------------------------ +# 3-step core tests +# ------------------------ + +# 3-step general (single-energy, serial) +[testopt_photo_3s_general] +program = OPTADOS_PHOTO_ODO_OK +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.odo + +# 3-step: energy sweep vs single-energy behaviour (serial) +[testopt_photo_3s_sweep] +program = OPTADOS_PHOTO_ODO_OK +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.odo + +# 3-step: energy sweep, MPI behaviour +[testopt_photo_3s_sweep_mpi] +program = OPTADOS_MPI_PHOTO_ODO_OK +min_nprocs = 2 +nprocs = 2 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.odo + +# 3-step: QE tensor printing in MPI +[testopt_photo_3s_qemat_mpi] +program = OPTADOS_MPI_PHOTO_ADD_FILE_OK +min_nprocs = 2 +nprocs = 2 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L_3step_6.000_qe_tensor.dat + +# 3-step: QE tensor printing in serial +[testopt_photo_3s_qemat_serial] +program = OPTADOS_PHOTO_ADD_FILE_OK +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L_3step_6.000_qe_tensor.dat + +# 3-step: binding-energy curve (EDC-style) output, serial +[testopt_photo_3s_bindenergy] +program = OPTADOS_PHOTO_ADD_FILE_OK +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L_3step_6.000_bindenergy_curve.dat + +# 3-step: layer-dependent IMFP (photo_imfp_choice : layers) +[testopt_photo_3s_layers] +program = OPTADOS_PHOTO_ODO_OK +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.odo + +# 3-step: gkgrid momentum scheme (requires Cu100_5L.gkgrid_bin) +[testopt_photo_3s_gkgrid] +program = OPTADOS_PHOTO_ODO_OK +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.odo + +# 3-step: tmprob usage expected failure (photo_use_tmprob = true, no tmprob_bin) +[testopt_photo_3s_tmprob_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 3-step: non-zero electric field path +[testopt_photo_3s_field] +program = OPTADOS_PHOTO_ODO_OK +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.odo + +# ------------------------ +# 1-step and ds-like tests +# ------------------------ + +# 1-step general (requires Cu100_5L_1s.fem_bin etc.) +[testopt_photo_1s_general] +program = OPTADOS_PHOTO_ODO_OK +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.odo + +# 1-step: ekin-ptrans map, serial +[testopt_photo_1s_ekinptrans_serial] +program = OPTADOS_PHOTO_ADD_FILE_OK +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L_1step_6.000_Ekin_ptrans_map.dat + +# 1-step: const-binding-energy p-map, serial +[testopt_photo_1s_constbindmap_serial] +program = OPTADOS_PHOTO_ADD_FILE_OK +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L_1step_6.000_ref_0.00_const_map.dat + +# 1-step: ekin-ptrans map, MPI +[testopt_photo_1s_ekinptrans_mpi] +program = OPTADOS_MPI_PHOTO_ADD_FILE_OK +min_nprocs = 2 +nprocs = 2 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L_1step_6.000_Ekin_ptrans_map.dat + +# 1-step: const-binding-energy p-map, MPI +[testopt_photo_1s_constbindmap_mpi] +program = OPTADOS_MPI_PHOTO_ADD_FILE_OK +min_nprocs = 2 +nprocs = 2 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L_1step_6.000_ref_0.00_const_map.dat + +# 1-step: layer-dependent IMFP +[testopt_photo_1s_layers] +program = OPTADOS_PHOTO_ODO_OK +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.odo + +# ds-like model, serial +[testopt_photo_ds_general] +program = OPTADOS_PHOTO_ODO_OK +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.odo + +# ------------------------ +# Failure-mode tests +# ------------------------ + +# 3-step: missing task +[testopt_photo_3s_rm_task_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 3-step: missing photo_photon_energy +[testopt_photo_3s_rm_photon_energy_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 3-step: missing photo_slab_min +[testopt_photo_3s_rm_slab_min_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 3-step: missing photo_slab_max +[testopt_photo_3s_rm_slab_max_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 3-step: missing photo_work_function +[testopt_photo_3s_rm_work_function_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 3-step: missing photo_imfp_value +[testopt_photo_3s_rm_imfp_value_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 3-step sweep: missing photo_photon_min +[testopt_photo_3s_sweep_missing_min_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 3-step sweep: missing photo_photon_max +[testopt_photo_3s_sweep_missing_max_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 3-step sweep: non-integer step (jdos_spacing mismatch) +[testopt_photo_3s_sweep_step_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 3-step: invalid photo_imfp_choice +[testopt_photo_3s_invalid_imfp_choice_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 3-step: invalid momentum scheme +[testopt_photo_3s_invalid_momentum_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 3-step: invalid photo_model +[testopt_photo_3s_invalid_model_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 1-step: too few layer dependent values +[testopt_photo_1s_layers_fewer_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err + +# 1-step: too many layer dependent values +[testopt_photo_1s_layers_more_fail] +program = OPTADOS_PHOTO_OPTERR_FAIL +max_nprocs = 0 +inputs_args = ('Cu100_5L.odi','') +output = Cu100_5L.opt_err #-------------------------------------------------------------- # C a t e g o r y L i s t #-------------------------------------------------------------- [categories] optados_only = testopt_* od2od_only = testod2od_* -all = optados_only od2od_only -default = all +photoemission_only = testopt_photo_* +photoemission_fail = testopt_photo_*_fail +photo_imfp = testopt_photo_3s_layers +all = optados_only od2od_only photoemission_only +default = all \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_core_absorb/.gitignore b/optados/test-suite/tests/testopt_core_absorb/.gitignore index 6edfc020..1a9cc17e 100644 --- a/optados/test-suite/tests/testopt_core_absorb/.gitignore +++ b/optados/test-suite/tests/testopt_core_absorb/.gitignore @@ -3,4 +3,5 @@ Si2.odo Si2.log Si2.dome_bin Si2.elnes_bin +Si2.elnes_fmt Si2_core_edge.dat diff --git a/optados/test-suite/tests/testopt_core_all/.gitignore b/optados/test-suite/tests/testopt_core_all/.gitignore index 45bb93b8..77033ed4 100644 --- a/optados/test-suite/tests/testopt_core_all/.gitignore +++ b/optados/test-suite/tests/testopt_core_all/.gitignore @@ -3,3 +3,4 @@ Si2.odo Si2.log Si2.dome_bin Si2.elnes_bin +Si2.elnes_fmt diff --git a/optados/test-suite/tests/testopt_core_chemical_shift/.gitignore b/optados/test-suite/tests/testopt_core_chemical_shift/.gitignore new file mode 100644 index 00000000..06663f72 --- /dev/null +++ b/optados/test-suite/tests/testopt_core_chemical_shift/.gitignore @@ -0,0 +1,6 @@ +*.bands +*.dome_bin +*.elnes_bin +*.log +*.odo +*.elnes_fmt \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_core_emisson/.gitignore b/optados/test-suite/tests/testopt_core_emisson/.gitignore index 45bb93b8..49bdddbe 100644 --- a/optados/test-suite/tests/testopt_core_emisson/.gitignore +++ b/optados/test-suite/tests/testopt_core_emisson/.gitignore @@ -3,3 +3,4 @@ Si2.odo Si2.log Si2.dome_bin Si2.elnes_bin +Si2.elnes_fmt \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_core_polarised/.gitignore b/optados/test-suite/tests/testopt_core_polarised/.gitignore index 45bb93b8..77033ed4 100644 --- a/optados/test-suite/tests/testopt_core_polarised/.gitignore +++ b/optados/test-suite/tests/testopt_core_polarised/.gitignore @@ -3,3 +3,4 @@ Si2.odo Si2.log Si2.dome_bin Si2.elnes_bin +Si2.elnes_fmt diff --git a/optados/test-suite/tests/testopt_dos_adaptive/.gitignore b/optados/test-suite/tests/testopt_dos_adaptive/.gitignore index 17133f58..37561255 100644 --- a/optados/test-suite/tests/testopt_dos_adaptive/.gitignore +++ b/optados/test-suite/tests/testopt_dos_adaptive/.gitignore @@ -3,3 +3,4 @@ Si2.adaptive.dat Si2.bands Si2.log Si2.ome_bin +Si2.ome_fmt diff --git a/optados/test-suite/tests/testopt_dos_adaptive_dat/.gitignore b/optados/test-suite/tests/testopt_dos_adaptive_dat/.gitignore index 814f47ae..8a2ac9e9 100644 --- a/optados/test-suite/tests/testopt_dos_adaptive_dat/.gitignore +++ b/optados/test-suite/tests/testopt_dos_adaptive_dat/.gitignore @@ -3,3 +3,4 @@ Si2.odo Si2.bands Si2.log Si2.ome_bin +Si2.ome_fmt diff --git a/optados/test-suite/tests/testopt_dos_adaptive_no_spin/.gitignore b/optados/test-suite/tests/testopt_dos_adaptive_no_spin/.gitignore index 814f47ae..8a2ac9e9 100644 --- a/optados/test-suite/tests/testopt_dos_adaptive_no_spin/.gitignore +++ b/optados/test-suite/tests/testopt_dos_adaptive_no_spin/.gitignore @@ -3,3 +3,4 @@ Si2.odo Si2.bands Si2.log Si2.ome_bin +Si2.ome_fmt diff --git a/optados/test-suite/tests/testopt_dos_linear/.gitignore b/optados/test-suite/tests/testopt_dos_linear/.gitignore index a57132ef..f4700804 100644 --- a/optados/test-suite/tests/testopt_dos_linear/.gitignore +++ b/optados/test-suite/tests/testopt_dos_linear/.gitignore @@ -3,3 +3,4 @@ Si2.linear.dat Si2.bands Si2.log Si2.ome_bin +Si2.ome_fmt diff --git a/optados/test-suite/tests/testopt_dos_linear_dome/.gitignore b/optados/test-suite/tests/testopt_dos_linear_dome/.gitignore index 96b60e8c..fc6d98d4 100644 --- a/optados/test-suite/tests/testopt_dos_linear_dome/.gitignore +++ b/optados/test-suite/tests/testopt_dos_linear_dome/.gitignore @@ -4,3 +4,4 @@ Si2.bands Si2.odo Si2.log Si2.dome_bin +Si2.dome_fmt diff --git a/optados/test-suite/tests/testopt_jdos_adaptive_dome/.gitignore b/optados/test-suite/tests/testopt_jdos_adaptive_dome/.gitignore index 9e3eae67..45c32e30 100644 --- a/optados/test-suite/tests/testopt_jdos_adaptive_dome/.gitignore +++ b/optados/test-suite/tests/testopt_jdos_adaptive_dome/.gitignore @@ -1,5 +1,6 @@ Si2.bands Si2.dome_bin +Si2.dome_fmt Si2.jadaptive.agr Si2.log Si2.odo diff --git a/optados/test-suite/tests/testopt_jdos_adaptive_dome/Si2-out.cell b/optados/test-suite/tests/testopt_jdos_adaptive_dome/Si2-out.cell new file mode 120000 index 00000000..1969adf9 --- /dev/null +++ b/optados/test-suite/tests/testopt_jdos_adaptive_dome/Si2-out.cell @@ -0,0 +1 @@ +../../checkpoints/Si2_DOS/Si2-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_jdos_fixed_odo/Si2-out.cell b/optados/test-suite/tests/testopt_jdos_fixed_odo/Si2-out.cell new file mode 120000 index 00000000..3c6cd93a --- /dev/null +++ b/optados/test-suite/tests/testopt_jdos_fixed_odo/Si2-out.cell @@ -0,0 +1 @@ +../../checkpoints/Si2_optics/Si2-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_jdos_linear_no_spin/.gitignore b/optados/test-suite/tests/testopt_jdos_linear_no_spin/.gitignore index 11122f80..494de10e 100644 --- a/optados/test-suite/tests/testopt_jdos_linear_no_spin/.gitignore +++ b/optados/test-suite/tests/testopt_jdos_linear_no_spin/.gitignore @@ -3,3 +3,4 @@ Si2.jlinear.agr Si2.log Si2.odo Si2.ome_bin +Si2.ome_fmt diff --git a/optados/test-suite/tests/testopt_jdos_linear_no_spin/Si2-out.cell b/optados/test-suite/tests/testopt_jdos_linear_no_spin/Si2-out.cell new file mode 120000 index 00000000..09d3ac82 --- /dev/null +++ b/optados/test-suite/tests/testopt_jdos_linear_no_spin/Si2-out.cell @@ -0,0 +1 @@ +../../checkpoints/Si2_optics_no_spin/Si2-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_miz_chemical_shift/.gitignore b/optados/test-suite/tests/testopt_miz_chemical_shift/.gitignore new file mode 100644 index 00000000..b199994b --- /dev/null +++ b/optados/test-suite/tests/testopt_miz_chemical_shift/.gitignore @@ -0,0 +1,3 @@ +*.castep +*.cell +*.param \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_optics_conductivity/.gitignore b/optados/test-suite/tests/testopt_optics_conductivity/.gitignore index 2202d36d..049807af 100644 --- a/optados/test-suite/tests/testopt_optics_conductivity/.gitignore +++ b/optados/test-suite/tests/testopt_optics_conductivity/.gitignore @@ -1,6 +1,7 @@ Al4.bands Al4.log Al4.ome_bin +Al4.ome_fmt Al4_absorption.agr Al4_absorption.dat Al4_conductivity.agr diff --git a/optados/test-suite/tests/testopt_optics_drude/.gitignore b/optados/test-suite/tests/testopt_optics_drude/.gitignore index a82e360b..3beb0697 100644 --- a/optados/test-suite/tests/testopt_optics_drude/.gitignore +++ b/optados/test-suite/tests/testopt_optics_drude/.gitignore @@ -1,6 +1,7 @@ Al4.bands Al4.log Al4.ome_bin +Al4.ome_fmt Al4_absorption.agr Al4_absorption.dat Al4_conductivity.agr diff --git a/optados/test-suite/tests/testopt_optics_intraband/.gitignore b/optados/test-suite/tests/testopt_optics_intraband/.gitignore index d71ed291..224b1130 100644 --- a/optados/test-suite/tests/testopt_optics_intraband/.gitignore +++ b/optados/test-suite/tests/testopt_optics_intraband/.gitignore @@ -1,6 +1,7 @@ Al4.bands Al4.log Al4.ome_bin +Al4.ome_fmt Al4_absorption.agr Al4_absorption.dat Al4_conductivity.agr diff --git a/optados/test-suite/tests/testopt_optics_polar/.gitignore b/optados/test-suite/tests/testopt_optics_polar/.gitignore index 08082ae3..02de0ab6 100644 --- a/optados/test-suite/tests/testopt_optics_polar/.gitignore +++ b/optados/test-suite/tests/testopt_optics_polar/.gitignore @@ -1,6 +1,7 @@ Si2.bands Si2.log Si2.ome_bin +Si2.ome_fmt Si2_absorption.agr Si2_absorption.dat Si2_conductivity.agr diff --git a/optados/test-suite/tests/testopt_optics_poly/.gitignore b/optados/test-suite/tests/testopt_optics_poly/.gitignore index 68da7661..9d707375 100644 --- a/optados/test-suite/tests/testopt_optics_poly/.gitignore +++ b/optados/test-suite/tests/testopt_optics_poly/.gitignore @@ -1,6 +1,7 @@ Si2.bands Si2.log Si2.ome_bin +Si2.ome_fmt Si2_absorption.agr Si2_absorption.dat Si2_conductivity.agr diff --git a/optados/test-suite/tests/testopt_optics_tensor/.gitignore b/optados/test-suite/tests/testopt_optics_tensor/.gitignore index 404220b4..9b2c6466 100644 --- a/optados/test-suite/tests/testopt_optics_tensor/.gitignore +++ b/optados/test-suite/tests/testopt_optics_tensor/.gitignore @@ -1,4 +1,5 @@ Si2.bands Si2.log Si2.ome_bin +Si2.ome_fmt Si2.odo diff --git a/optados/test-suite/tests/testopt_optics_unpolar/.gitignore b/optados/test-suite/tests/testopt_optics_unpolar/.gitignore index f434ae5f..72463f57 100644 --- a/optados/test-suite/tests/testopt_optics_unpolar/.gitignore +++ b/optados/test-suite/tests/testopt_optics_unpolar/.gitignore @@ -1,6 +1,7 @@ Si2.bands Si2.log Si2.ome_bin +Si2.ome_fmt Si2_absorption.agr Si2_absorption.dat Si2_conductivity.agr diff --git a/optados/test-suite/tests/testopt_pdos_angular/.gitignore b/optados/test-suite/tests/testopt_pdos_angular/.gitignore index 0942b221..5220452d 100644 --- a/optados/test-suite/tests/testopt_pdos_angular/.gitignore +++ b/optados/test-suite/tests/testopt_pdos_angular/.gitignore @@ -1,5 +1,6 @@ Si2.log Si2.ome_bin +Si2.ome_fmt Si2.pdos.proj-0001-0001.dat Si2.bands Si2.odo diff --git a/optados/test-suite/tests/testopt_pdos_string1/.gitignore b/optados/test-suite/tests/testopt_pdos_string1/.gitignore index 99a6f840..799cc9a5 100644 --- a/optados/test-suite/tests/testopt_pdos_string1/.gitignore +++ b/optados/test-suite/tests/testopt_pdos_string1/.gitignore @@ -3,4 +3,5 @@ Si2.pdos.proj-0001-0001.dat Si2.bands Si2.odo Si2.pdos_bin +Si2.pdos_fmt Si2.ome_bin diff --git a/optados/test-suite/tests/testopt_pdos_string2/.gitignore b/optados/test-suite/tests/testopt_pdos_string2/.gitignore index 908756c6..d7efbb30 100644 --- a/optados/test-suite/tests/testopt_pdos_string2/.gitignore +++ b/optados/test-suite/tests/testopt_pdos_string2/.gitignore @@ -1,5 +1,6 @@ Si2.bands Si2.dome_bin +Si2.dome_fmt Si2.log Si2.odo Si2.pdos_bin diff --git a/optados/test-suite/tests/testopt_pdos_string3/.gitignore b/optados/test-suite/tests/testopt_pdos_string3/.gitignore index 269c7f12..27422078 100644 --- a/optados/test-suite/tests/testopt_pdos_string3/.gitignore +++ b/optados/test-suite/tests/testopt_pdos_string3/.gitignore @@ -2,4 +2,5 @@ Si2.bands Si2.log Si2.odo Si2.ome_bin +Si2.ome_fmt Si2.pdos_bin diff --git a/optados/test-suite/tests/testopt_pdos_string4/.gitignore b/optados/test-suite/tests/testopt_pdos_string4/.gitignore index 73f960c8..71c7e235 100644 --- a/optados/test-suite/tests/testopt_pdos_string4/.gitignore +++ b/optados/test-suite/tests/testopt_pdos_string4/.gitignore @@ -1,5 +1,6 @@ Si2.bands Si2.log Si2.ome_bin +Si2.ome_fmt Si2.pdos.proj-0001-0001.dat Si2.pdos_bin diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/.gitignore b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/.gitignore new file mode 100644 index 00000000..c9c11628 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/.gitignore @@ -0,0 +1,8 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin +*.odo \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.fem_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.fem_fmt.bz2 new file mode 120000 index 00000000..678782db --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.fem_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.fem_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.odi new file mode 100644 index 00000000..94bc4545 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.odi @@ -0,0 +1,44 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 1step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.204909 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 +photo_bindenergy_broadening: 0.1 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +photo_output : const_bindenergy_p_map +photo_const_bindenergy_value : 0.00 +photo_pmat_bin_width : 0.05 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Makefile b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..05e1b2f5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_mpi/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,47 @@ +## OptaDOS Photoemission: Printing Constant Binding Energy Map on 24 Mar 2026 at 09:42:06 +## Seedname: Cu100_5L +## Photoemission Model: 1step +## Transverse Momentum Model : crystal +## Photon Energy [eV]: 6.000 +## Optics Geometry : unpolar +## Optics q-dir vector [unnormalised] : 1.00000 1.00000 0.00000 +## Emission angle theta min, max (w.r.t. surface normal) [deg]: 0.00 90.00 +## Emission angle phi min, max (w.r.t. x-axis) [deg]: 0.00 90.00 +## Kinetic Energy of Electrons shown [eV] : 0.98750 +## Reference Energy of Map (E-E_F) [eV] : 0.00000 +## Momentum bin width [1/A] : 0.05000 +## Binding energy broadening width [eV] : 0.10000 +## Matrix Shape : ( 33 , 33 ) + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 4.062603870907E-025 9.993914615530E-021 1.368091146160E-017 1.042179847155E-015 4.417927151616E-015 1.042179847155E-015 1.368091146160E-017 9.993914615530E-021 4.062603870907E-025 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 7.841219247469E-021 1.928922388964E-016 2.640548517265E-013 2.011508120532E-011 8.527027619710E-011 2.011508120532E-011 2.640548517265E-013 1.928922388964E-016 7.841219247469E-021 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 8.421917009850E-018 2.071772739111E-013 2.836099817011E-010 2.160474528401E-008 9.158514344192E-008 2.160474528401E-008 2.836099817011E-010 2.071772739111E-013 8.421917009850E-018 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 5.033691074955E-016 1.238276740794E-011 1.695106983347E-008 1.291292865812E-006 5.473947541906E-006 1.291292865812E-006 1.695106983347E-008 1.238276740794E-011 5.033691074955E-016 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 1.674211808998E-015 4.118523587115E-011 5.637946562027E-008 4.294855867443E-006 1.820641648450E-005 4.294855867443E-006 5.637946562027E-008 4.118523587115E-011 1.674211808998E-015 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 4.569162654958E-041 4.220536262505E-036 2.169436259115E-032 6.205465906903E-030 9.877570413516E-029 8.749316268422E-029 3.098721061496E-016 7.622784472713E-012 1.043501405345E-008 7.949149719892E-007 3.369741266408E-006 7.949149719892E-007 1.043501405345E-008 7.622784472713E-012 3.098721061496E-016 8.749316268422E-029 9.877570413516E-029 6.205465906903E-030 2.169436259115E-032 4.220536262505E-036 4.569162654958E-041 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 4.220536262505E-036 3.898510009004E-031 2.003908613508E-027 5.731989833499E-025 9.123913343390E-024 8.081744812243E-024 3.191573334025E-018 7.851198005463E-014 1.074769486356E-010 8.187342650097E-009 3.470714147102E-008 8.187342650097E-009 1.074769486356E-010 7.851198005463E-014 3.191573334025E-018 8.081744812243E-024 9.123913343390E-024 5.731989833499E-025 2.003908613508E-027 3.898510009004E-031 4.220536262505E-036 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 2.169436259115E-032 2.003908613508E-027 1.030047305770E-023 2.946352266214E-021 4.689865742422E-020 4.154171210032E-020 7.812646980024E-020 1.871521845907E-015 2.561971517714E-012 1.951649999520E-010 8.273281763096E-010 1.951649999520E-010 2.561971517714E-012 1.871521845907E-015 7.812646980024E-020 4.154171210032E-020 4.689865742422E-020 2.946352266214E-021 1.030047305770E-023 2.003908613508E-027 2.169436259115E-032 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 6.205465906903E-030 5.731989833499E-025 2.946352266214E-021 8.427760189266E-019 1.341491451997E-017 1.188261130373E-017 2.182409553304E-017 5.224594843966E-013 7.152074238473E-010 5.448282928820E-008 2.309593411025E-007 5.448282928820E-008 7.152074238473E-010 5.224594843966E-013 2.182409553304E-017 1.188261130373E-017 1.341491451997E-017 8.427760189266E-019 2.946352266214E-021 5.731989833499E-025 6.205465906903E-030 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 9.877570413516E-029 9.123913343390E-024 4.689865742422E-020 1.341491451997E-017 2.135323354446E-016 1.891418494758E-016 3.473857450781E-016 8.316265706044E-012 1.138433725348E-008 8.672321937097E-007 3.676302766557E-006 8.672321937097E-007 1.138433725348E-008 8.316265706044E-012 3.473857450781E-016 1.891418494758E-016 2.135323354446E-016 1.341491451997E-017 4.689865742422E-020 9.123913343390E-024 9.877570413516E-029 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 8.749316268422E-029 8.081744812243E-024 4.154171210032E-020 1.188261130373E-017 1.891418494758E-016 1.675373387765E-016 3.077060070026E-016 7.366349799425E-012 1.008397439524E-008 7.681735916092E-007 3.256381301931E-006 7.681735916092E-007 1.008397439524E-008 7.366349799425E-012 3.077060070026E-016 1.675373387765E-016 1.891418494758E-016 1.188261130373E-017 4.154171210032E-020 8.081744812243E-024 8.749316268422E-029 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.062603870907E-025 7.841219247469E-021 8.421917009850E-018 5.033691074955E-016 1.674211808998E-015 3.098721061496E-016 3.191573334025E-018 7.812646980024E-020 2.182409553304E-017 3.473857450781E-016 3.077060070026E-016 2.992753662795E-017 3.630986286357E-013 4.970544388383E-010 3.786444496409E-008 1.605119883525E-007 3.786444496409E-008 4.970544388383E-010 3.630986286357E-013 2.992753662795E-017 3.077060070026E-016 3.473857450781E-016 2.182409553304E-017 7.812646980024E-020 3.191573334025E-018 3.098721061496E-016 1.674211808998E-015 5.033691074955E-016 8.421917009850E-018 7.841219247469E-021 4.062603870907E-025 0.000000000000E+000 0.000000000000E+000 + 9.993914615530E-021 1.928922388964E-016 2.071772739111E-013 1.238276740794E-011 4.118523587115E-011 7.622784472713E-012 7.851198005463E-014 1.871521845907E-015 5.224594843966E-013 8.316265706044E-012 7.366349799425E-012 3.630986286357E-013 1.991934338770E-015 1.363403699709E-012 1.038608944239E-010 4.402789659762E-010 1.038608944239E-010 1.363403699709E-012 1.991934338770E-015 3.630986286357E-013 7.366349799425E-012 8.316265706044E-012 5.224594843966E-013 1.871521845907E-015 7.851198005463E-014 7.622784472713E-012 4.118523587115E-011 1.238276740794E-011 2.071772739111E-013 1.928922388964E-016 9.993914615530E-021 0.000000000000E+000 0.000000000000E+000 + 1.368091146160E-017 2.640548517265E-013 2.836099817011E-010 1.695106983347E-008 5.637946562027E-008 1.043501405345E-008 1.074769486356E-010 2.561971517714E-012 7.152074238473E-010 1.138433725348E-008 1.008397439524E-008 4.970544388383E-010 1.363403699709E-012 4.162201674002E-016 1.585333958419E-014 6.720423503102E-014 1.585333958419E-014 4.162201674002E-016 1.363403699709E-012 4.970544388383E-010 1.008397439524E-008 1.138433725348E-008 7.152074238473E-010 2.561971517714E-012 1.074769486356E-010 1.043501405345E-008 5.637946562027E-008 1.695106983347E-008 2.836099817011E-010 2.640548517265E-013 1.368091146160E-017 0.000000000000E+000 0.000000000000E+000 + 1.042179847155E-015 2.011508120532E-011 2.160474528401E-008 1.291292865812E-006 4.294855867443E-006 7.949149719892E-007 8.187342650097E-009 1.951649999520E-010 5.448282928820E-008 8.672321937097E-007 7.681735916092E-007 3.786444496409E-008 1.038608944239E-010 1.585333958419E-014 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 1.585333958419E-014 1.038608944239E-010 3.786444496409E-008 7.681735916092E-007 8.672321937097E-007 5.448282928820E-008 1.951649999520E-010 8.187342650097E-009 7.949149719892E-007 4.294855867443E-006 1.291292865812E-006 2.160474528401E-008 2.011508120532E-011 1.042179847155E-015 0.000000000000E+000 0.000000000000E+000 + 4.417927151616E-015 8.527027619710E-011 9.158514344192E-008 5.473947541906E-006 1.820641648450E-005 3.369741266408E-006 3.470714147102E-008 8.273281763096E-010 2.309593411025E-007 3.676302766557E-006 3.256381301931E-006 1.605119883525E-007 4.402789659762E-010 6.720423503102E-014 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 6.720423503102E-014 4.402789659762E-010 1.605119883525E-007 3.256381301931E-006 3.676302766557E-006 2.309593411025E-007 8.273281763096E-010 3.470714147102E-008 3.369741266408E-006 1.820641648450E-005 5.473947541906E-006 9.158514344192E-008 8.527027619710E-011 4.417927151616E-015 0.000000000000E+000 0.000000000000E+000 + 1.042179847155E-015 2.011508120532E-011 2.160474528401E-008 1.291292865812E-006 4.294855867443E-006 7.949149719892E-007 8.187342650097E-009 1.951649999520E-010 5.448282928820E-008 8.672321937097E-007 7.681735916092E-007 3.786444496409E-008 1.038608944239E-010 1.585333958419E-014 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 1.585333958419E-014 1.038608944239E-010 3.786444496409E-008 7.681735916092E-007 8.672321937097E-007 5.448282928820E-008 1.951649999520E-010 8.187342650097E-009 7.949149719892E-007 4.294855867443E-006 1.291292865812E-006 2.160474528401E-008 2.011508120532E-011 1.042179847155E-015 0.000000000000E+000 0.000000000000E+000 + 1.368091146160E-017 2.640548517265E-013 2.836099817011E-010 1.695106983347E-008 5.637946562027E-008 1.043501405345E-008 1.074769486356E-010 2.561971517714E-012 7.152074238473E-010 1.138433725348E-008 1.008397439524E-008 4.970544388383E-010 1.363403699709E-012 4.162201674002E-016 1.585333958419E-014 6.720423503102E-014 1.585333958419E-014 4.162201674002E-016 1.363403699709E-012 4.970544388383E-010 1.008397439524E-008 1.138433725348E-008 7.152074238473E-010 2.561971517714E-012 1.074769486356E-010 1.043501405345E-008 5.637946562027E-008 1.695106983347E-008 2.836099817011E-010 2.640548517265E-013 1.368091146160E-017 0.000000000000E+000 0.000000000000E+000 + 9.993914615530E-021 1.928922388964E-016 2.071772739111E-013 1.238276740794E-011 4.118523587115E-011 7.622784472713E-012 7.851198005463E-014 1.871521845907E-015 5.224594843966E-013 8.316265706044E-012 7.366349799425E-012 3.630986286357E-013 1.991934338770E-015 1.363403699709E-012 1.038608944239E-010 4.402789659762E-010 1.038608944239E-010 1.363403699709E-012 1.991934338770E-015 3.630986286357E-013 7.366349799425E-012 8.316265706044E-012 5.224594843966E-013 1.871521845907E-015 7.851198005463E-014 7.622784472713E-012 4.118523587115E-011 1.238276740794E-011 2.071772739111E-013 1.928922388964E-016 9.993914615530E-021 0.000000000000E+000 0.000000000000E+000 + 4.062603870907E-025 7.841219247469E-021 8.421917009850E-018 5.033691074955E-016 1.674211808998E-015 3.098721061496E-016 3.191573334025E-018 7.812646980024E-020 2.182409553304E-017 3.473857450781E-016 3.077060070026E-016 2.992753662795E-017 3.630986286357E-013 4.970544388383E-010 3.786444496409E-008 1.605119883525E-007 3.786444496409E-008 4.970544388383E-010 3.630986286357E-013 2.992753662795E-017 3.077060070026E-016 3.473857450781E-016 2.182409553304E-017 7.812646980024E-020 3.191573334025E-018 3.098721061496E-016 1.674211808998E-015 5.033691074955E-016 8.421917009850E-018 7.841219247469E-021 4.062603870907E-025 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 8.749316268422E-029 8.081744812243E-024 4.154171210032E-020 1.188261130373E-017 1.891418494758E-016 1.675373387765E-016 3.077060070026E-016 7.366349799425E-012 1.008397439524E-008 7.681735916092E-007 3.256381301931E-006 7.681735916092E-007 1.008397439524E-008 7.366349799425E-012 3.077060070026E-016 1.675373387765E-016 1.891418494758E-016 1.188261130373E-017 4.154171210032E-020 8.081744812243E-024 8.749316268422E-029 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 9.877570413516E-029 9.123913343390E-024 4.689865742422E-020 1.341491451997E-017 2.135323354446E-016 1.891418494758E-016 3.473857450781E-016 8.316265706044E-012 1.138433725348E-008 8.672321937097E-007 3.676302766557E-006 8.672321937097E-007 1.138433725348E-008 8.316265706044E-012 3.473857450781E-016 1.891418494758E-016 2.135323354446E-016 1.341491451997E-017 4.689865742422E-020 9.123913343390E-024 9.877570413516E-029 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 6.205465906903E-030 5.731989833499E-025 2.946352266214E-021 8.427760189266E-019 1.341491451997E-017 1.188261130373E-017 2.182409553304E-017 5.224594843966E-013 7.152074238473E-010 5.448282928820E-008 2.309593411025E-007 5.448282928820E-008 7.152074238473E-010 5.224594843966E-013 2.182409553304E-017 1.188261130373E-017 1.341491451997E-017 8.427760189266E-019 2.946352266214E-021 5.731989833499E-025 6.205465906903E-030 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 2.169436259115E-032 2.003908613508E-027 1.030047305770E-023 2.946352266214E-021 4.689865742422E-020 4.154171210032E-020 7.812646980024E-020 1.871521845907E-015 2.561971517714E-012 1.951649999520E-010 8.273281763096E-010 1.951649999520E-010 2.561971517714E-012 1.871521845907E-015 7.812646980024E-020 4.154171210032E-020 4.689865742422E-020 2.946352266214E-021 1.030047305770E-023 2.003908613508E-027 2.169436259115E-032 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 4.220536262505E-036 3.898510009004E-031 2.003908613508E-027 5.731989833499E-025 9.123913343390E-024 8.081744812243E-024 3.191573334025E-018 7.851198005463E-014 1.074769486356E-010 8.187342650097E-009 3.470714147102E-008 8.187342650097E-009 1.074769486356E-010 7.851198005463E-014 3.191573334025E-018 8.081744812243E-024 9.123913343390E-024 5.731989833499E-025 2.003908613508E-027 3.898510009004E-031 4.220536262505E-036 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 4.569162654958E-041 4.220536262505E-036 2.169436259115E-032 6.205465906903E-030 9.877570413516E-029 8.749316268422E-029 3.098721061496E-016 7.622784472713E-012 1.043501405345E-008 7.949149719892E-007 3.369741266408E-006 7.949149719892E-007 1.043501405345E-008 7.622784472713E-012 3.098721061496E-016 8.749316268422E-029 9.877570413516E-029 6.205465906903E-030 2.169436259115E-032 4.220536262505E-036 4.569162654958E-041 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 1.674211808998E-015 4.118523587115E-011 5.637946562027E-008 4.294855867443E-006 1.820641648450E-005 4.294855867443E-006 5.637946562027E-008 4.118523587115E-011 1.674211808998E-015 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 5.033691074955E-016 1.238276740794E-011 1.695106983347E-008 1.291292865812E-006 5.473947541906E-006 1.291292865812E-006 1.695106983347E-008 1.238276740794E-011 5.033691074955E-016 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 8.421917009850E-018 2.071772739111E-013 2.836099817011E-010 2.160474528401E-008 9.158514344192E-008 2.160474528401E-008 2.836099817011E-010 2.071772739111E-013 8.421917009850E-018 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 7.841219247469E-021 1.928922388964E-016 2.640548517265E-013 2.011508120532E-011 8.527027619710E-011 2.011508120532E-011 2.640548517265E-013 1.928922388964E-016 7.841219247469E-021 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 4.062603870907E-025 9.993914615530E-021 1.368091146160E-017 1.042179847155E-015 4.417927151616E-015 1.042179847155E-015 1.368091146160E-017 9.993914615530E-021 4.062603870907E-025 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/.gitignore b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/.gitignore new file mode 100644 index 00000000..c9c11628 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/.gitignore @@ -0,0 +1,8 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin +*.odo \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.fem_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.fem_fmt.bz2 new file mode 120000 index 00000000..678782db --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.fem_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.fem_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.odi new file mode 100644 index 00000000..94bc4545 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.odi @@ -0,0 +1,44 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 1step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.204909 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 +photo_bindenergy_broadening: 0.1 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +photo_output : const_bindenergy_p_map +photo_const_bindenergy_value : 0.00 +photo_pmat_bin_width : 0.05 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Makefile b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..05e1b2f5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_constbindmap_serial/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,47 @@ +## OptaDOS Photoemission: Printing Constant Binding Energy Map on 24 Mar 2026 at 09:42:06 +## Seedname: Cu100_5L +## Photoemission Model: 1step +## Transverse Momentum Model : crystal +## Photon Energy [eV]: 6.000 +## Optics Geometry : unpolar +## Optics q-dir vector [unnormalised] : 1.00000 1.00000 0.00000 +## Emission angle theta min, max (w.r.t. surface normal) [deg]: 0.00 90.00 +## Emission angle phi min, max (w.r.t. x-axis) [deg]: 0.00 90.00 +## Kinetic Energy of Electrons shown [eV] : 0.98750 +## Reference Energy of Map (E-E_F) [eV] : 0.00000 +## Momentum bin width [1/A] : 0.05000 +## Binding energy broadening width [eV] : 0.10000 +## Matrix Shape : ( 33 , 33 ) + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 4.062603870907E-025 9.993914615530E-021 1.368091146160E-017 1.042179847155E-015 4.417927151616E-015 1.042179847155E-015 1.368091146160E-017 9.993914615530E-021 4.062603870907E-025 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 7.841219247469E-021 1.928922388964E-016 2.640548517265E-013 2.011508120532E-011 8.527027619710E-011 2.011508120532E-011 2.640548517265E-013 1.928922388964E-016 7.841219247469E-021 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 8.421917009850E-018 2.071772739111E-013 2.836099817011E-010 2.160474528401E-008 9.158514344192E-008 2.160474528401E-008 2.836099817011E-010 2.071772739111E-013 8.421917009850E-018 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 5.033691074955E-016 1.238276740794E-011 1.695106983347E-008 1.291292865812E-006 5.473947541906E-006 1.291292865812E-006 1.695106983347E-008 1.238276740794E-011 5.033691074955E-016 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 1.674211808998E-015 4.118523587115E-011 5.637946562027E-008 4.294855867443E-006 1.820641648450E-005 4.294855867443E-006 5.637946562027E-008 4.118523587115E-011 1.674211808998E-015 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 4.569162654958E-041 4.220536262505E-036 2.169436259115E-032 6.205465906903E-030 9.877570413516E-029 8.749316268422E-029 3.098721061496E-016 7.622784472713E-012 1.043501405345E-008 7.949149719892E-007 3.369741266408E-006 7.949149719892E-007 1.043501405345E-008 7.622784472713E-012 3.098721061496E-016 8.749316268422E-029 9.877570413516E-029 6.205465906903E-030 2.169436259115E-032 4.220536262505E-036 4.569162654958E-041 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 4.220536262505E-036 3.898510009004E-031 2.003908613508E-027 5.731989833499E-025 9.123913343390E-024 8.081744812243E-024 3.191573334025E-018 7.851198005463E-014 1.074769486356E-010 8.187342650097E-009 3.470714147102E-008 8.187342650097E-009 1.074769486356E-010 7.851198005463E-014 3.191573334025E-018 8.081744812243E-024 9.123913343390E-024 5.731989833499E-025 2.003908613508E-027 3.898510009004E-031 4.220536262505E-036 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 2.169436259115E-032 2.003908613508E-027 1.030047305770E-023 2.946352266214E-021 4.689865742422E-020 4.154171210032E-020 7.812646980024E-020 1.871521845907E-015 2.561971517714E-012 1.951649999520E-010 8.273281763096E-010 1.951649999520E-010 2.561971517714E-012 1.871521845907E-015 7.812646980024E-020 4.154171210032E-020 4.689865742422E-020 2.946352266214E-021 1.030047305770E-023 2.003908613508E-027 2.169436259115E-032 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 6.205465906903E-030 5.731989833499E-025 2.946352266214E-021 8.427760189266E-019 1.341491451997E-017 1.188261130373E-017 2.182409553304E-017 5.224594843966E-013 7.152074238473E-010 5.448282928820E-008 2.309593411025E-007 5.448282928820E-008 7.152074238473E-010 5.224594843966E-013 2.182409553304E-017 1.188261130373E-017 1.341491451997E-017 8.427760189266E-019 2.946352266214E-021 5.731989833499E-025 6.205465906903E-030 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 9.877570413516E-029 9.123913343390E-024 4.689865742422E-020 1.341491451997E-017 2.135323354446E-016 1.891418494758E-016 3.473857450781E-016 8.316265706044E-012 1.138433725348E-008 8.672321937097E-007 3.676302766557E-006 8.672321937097E-007 1.138433725348E-008 8.316265706044E-012 3.473857450781E-016 1.891418494758E-016 2.135323354446E-016 1.341491451997E-017 4.689865742422E-020 9.123913343390E-024 9.877570413516E-029 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 8.749316268422E-029 8.081744812243E-024 4.154171210032E-020 1.188261130373E-017 1.891418494758E-016 1.675373387765E-016 3.077060070026E-016 7.366349799425E-012 1.008397439524E-008 7.681735916092E-007 3.256381301931E-006 7.681735916092E-007 1.008397439524E-008 7.366349799425E-012 3.077060070026E-016 1.675373387765E-016 1.891418494758E-016 1.188261130373E-017 4.154171210032E-020 8.081744812243E-024 8.749316268422E-029 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.062603870907E-025 7.841219247469E-021 8.421917009850E-018 5.033691074955E-016 1.674211808998E-015 3.098721061496E-016 3.191573334025E-018 7.812646980024E-020 2.182409553304E-017 3.473857450781E-016 3.077060070026E-016 2.992753662795E-017 3.630986286357E-013 4.970544388383E-010 3.786444496409E-008 1.605119883525E-007 3.786444496409E-008 4.970544388383E-010 3.630986286357E-013 2.992753662795E-017 3.077060070026E-016 3.473857450781E-016 2.182409553304E-017 7.812646980024E-020 3.191573334025E-018 3.098721061496E-016 1.674211808998E-015 5.033691074955E-016 8.421917009850E-018 7.841219247469E-021 4.062603870907E-025 0.000000000000E+000 0.000000000000E+000 + 9.993914615530E-021 1.928922388964E-016 2.071772739111E-013 1.238276740794E-011 4.118523587115E-011 7.622784472713E-012 7.851198005463E-014 1.871521845907E-015 5.224594843966E-013 8.316265706044E-012 7.366349799425E-012 3.630986286357E-013 1.991934338770E-015 1.363403699709E-012 1.038608944239E-010 4.402789659762E-010 1.038608944239E-010 1.363403699709E-012 1.991934338770E-015 3.630986286357E-013 7.366349799425E-012 8.316265706044E-012 5.224594843966E-013 1.871521845907E-015 7.851198005463E-014 7.622784472713E-012 4.118523587115E-011 1.238276740794E-011 2.071772739111E-013 1.928922388964E-016 9.993914615530E-021 0.000000000000E+000 0.000000000000E+000 + 1.368091146160E-017 2.640548517265E-013 2.836099817011E-010 1.695106983347E-008 5.637946562027E-008 1.043501405345E-008 1.074769486356E-010 2.561971517714E-012 7.152074238473E-010 1.138433725348E-008 1.008397439524E-008 4.970544388383E-010 1.363403699709E-012 4.162201674002E-016 1.585333958419E-014 6.720423503102E-014 1.585333958419E-014 4.162201674002E-016 1.363403699709E-012 4.970544388383E-010 1.008397439524E-008 1.138433725348E-008 7.152074238473E-010 2.561971517714E-012 1.074769486356E-010 1.043501405345E-008 5.637946562027E-008 1.695106983347E-008 2.836099817011E-010 2.640548517265E-013 1.368091146160E-017 0.000000000000E+000 0.000000000000E+000 + 1.042179847155E-015 2.011508120532E-011 2.160474528401E-008 1.291292865812E-006 4.294855867443E-006 7.949149719892E-007 8.187342650097E-009 1.951649999520E-010 5.448282928820E-008 8.672321937097E-007 7.681735916092E-007 3.786444496409E-008 1.038608944239E-010 1.585333958419E-014 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 1.585333958419E-014 1.038608944239E-010 3.786444496409E-008 7.681735916092E-007 8.672321937097E-007 5.448282928820E-008 1.951649999520E-010 8.187342650097E-009 7.949149719892E-007 4.294855867443E-006 1.291292865812E-006 2.160474528401E-008 2.011508120532E-011 1.042179847155E-015 0.000000000000E+000 0.000000000000E+000 + 4.417927151616E-015 8.527027619710E-011 9.158514344192E-008 5.473947541906E-006 1.820641648450E-005 3.369741266408E-006 3.470714147102E-008 8.273281763096E-010 2.309593411025E-007 3.676302766557E-006 3.256381301931E-006 1.605119883525E-007 4.402789659762E-010 6.720423503102E-014 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 6.720423503102E-014 4.402789659762E-010 1.605119883525E-007 3.256381301931E-006 3.676302766557E-006 2.309593411025E-007 8.273281763096E-010 3.470714147102E-008 3.369741266408E-006 1.820641648450E-005 5.473947541906E-006 9.158514344192E-008 8.527027619710E-011 4.417927151616E-015 0.000000000000E+000 0.000000000000E+000 + 1.042179847155E-015 2.011508120532E-011 2.160474528401E-008 1.291292865812E-006 4.294855867443E-006 7.949149719892E-007 8.187342650097E-009 1.951649999520E-010 5.448282928820E-008 8.672321937097E-007 7.681735916092E-007 3.786444496409E-008 1.038608944239E-010 1.585333958419E-014 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 1.585333958419E-014 1.038608944239E-010 3.786444496409E-008 7.681735916092E-007 8.672321937097E-007 5.448282928820E-008 1.951649999520E-010 8.187342650097E-009 7.949149719892E-007 4.294855867443E-006 1.291292865812E-006 2.160474528401E-008 2.011508120532E-011 1.042179847155E-015 0.000000000000E+000 0.000000000000E+000 + 1.368091146160E-017 2.640548517265E-013 2.836099817011E-010 1.695106983347E-008 5.637946562027E-008 1.043501405345E-008 1.074769486356E-010 2.561971517714E-012 7.152074238473E-010 1.138433725348E-008 1.008397439524E-008 4.970544388383E-010 1.363403699709E-012 4.162201674002E-016 1.585333958419E-014 6.720423503102E-014 1.585333958419E-014 4.162201674002E-016 1.363403699709E-012 4.970544388383E-010 1.008397439524E-008 1.138433725348E-008 7.152074238473E-010 2.561971517714E-012 1.074769486356E-010 1.043501405345E-008 5.637946562027E-008 1.695106983347E-008 2.836099817011E-010 2.640548517265E-013 1.368091146160E-017 0.000000000000E+000 0.000000000000E+000 + 9.993914615530E-021 1.928922388964E-016 2.071772739111E-013 1.238276740794E-011 4.118523587115E-011 7.622784472713E-012 7.851198005463E-014 1.871521845907E-015 5.224594843966E-013 8.316265706044E-012 7.366349799425E-012 3.630986286357E-013 1.991934338770E-015 1.363403699709E-012 1.038608944239E-010 4.402789659762E-010 1.038608944239E-010 1.363403699709E-012 1.991934338770E-015 3.630986286357E-013 7.366349799425E-012 8.316265706044E-012 5.224594843966E-013 1.871521845907E-015 7.851198005463E-014 7.622784472713E-012 4.118523587115E-011 1.238276740794E-011 2.071772739111E-013 1.928922388964E-016 9.993914615530E-021 0.000000000000E+000 0.000000000000E+000 + 4.062603870907E-025 7.841219247469E-021 8.421917009850E-018 5.033691074955E-016 1.674211808998E-015 3.098721061496E-016 3.191573334025E-018 7.812646980024E-020 2.182409553304E-017 3.473857450781E-016 3.077060070026E-016 2.992753662795E-017 3.630986286357E-013 4.970544388383E-010 3.786444496409E-008 1.605119883525E-007 3.786444496409E-008 4.970544388383E-010 3.630986286357E-013 2.992753662795E-017 3.077060070026E-016 3.473857450781E-016 2.182409553304E-017 7.812646980024E-020 3.191573334025E-018 3.098721061496E-016 1.674211808998E-015 5.033691074955E-016 8.421917009850E-018 7.841219247469E-021 4.062603870907E-025 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 8.749316268422E-029 8.081744812243E-024 4.154171210032E-020 1.188261130373E-017 1.891418494758E-016 1.675373387765E-016 3.077060070026E-016 7.366349799425E-012 1.008397439524E-008 7.681735916092E-007 3.256381301931E-006 7.681735916092E-007 1.008397439524E-008 7.366349799425E-012 3.077060070026E-016 1.675373387765E-016 1.891418494758E-016 1.188261130373E-017 4.154171210032E-020 8.081744812243E-024 8.749316268422E-029 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 9.877570413516E-029 9.123913343390E-024 4.689865742422E-020 1.341491451997E-017 2.135323354446E-016 1.891418494758E-016 3.473857450781E-016 8.316265706044E-012 1.138433725348E-008 8.672321937097E-007 3.676302766557E-006 8.672321937097E-007 1.138433725348E-008 8.316265706044E-012 3.473857450781E-016 1.891418494758E-016 2.135323354446E-016 1.341491451997E-017 4.689865742422E-020 9.123913343390E-024 9.877570413516E-029 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 6.205465906903E-030 5.731989833499E-025 2.946352266214E-021 8.427760189266E-019 1.341491451997E-017 1.188261130373E-017 2.182409553304E-017 5.224594843966E-013 7.152074238473E-010 5.448282928820E-008 2.309593411025E-007 5.448282928820E-008 7.152074238473E-010 5.224594843966E-013 2.182409553304E-017 1.188261130373E-017 1.341491451997E-017 8.427760189266E-019 2.946352266214E-021 5.731989833499E-025 6.205465906903E-030 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 2.169436259115E-032 2.003908613508E-027 1.030047305770E-023 2.946352266214E-021 4.689865742422E-020 4.154171210032E-020 7.812646980024E-020 1.871521845907E-015 2.561971517714E-012 1.951649999520E-010 8.273281763096E-010 1.951649999520E-010 2.561971517714E-012 1.871521845907E-015 7.812646980024E-020 4.154171210032E-020 4.689865742422E-020 2.946352266214E-021 1.030047305770E-023 2.003908613508E-027 2.169436259115E-032 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 4.220536262505E-036 3.898510009004E-031 2.003908613508E-027 5.731989833499E-025 9.123913343390E-024 8.081744812243E-024 3.191573334025E-018 7.851198005463E-014 1.074769486356E-010 8.187342650097E-009 3.470714147102E-008 8.187342650097E-009 1.074769486356E-010 7.851198005463E-014 3.191573334025E-018 8.081744812243E-024 9.123913343390E-024 5.731989833499E-025 2.003908613508E-027 3.898510009004E-031 4.220536262505E-036 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 4.569162654958E-041 4.220536262505E-036 2.169436259115E-032 6.205465906903E-030 9.877570413516E-029 8.749316268422E-029 3.098721061496E-016 7.622784472713E-012 1.043501405345E-008 7.949149719892E-007 3.369741266408E-006 7.949149719892E-007 1.043501405345E-008 7.622784472713E-012 3.098721061496E-016 8.749316268422E-029 9.877570413516E-029 6.205465906903E-030 2.169436259115E-032 4.220536262505E-036 4.569162654958E-041 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 1.674211808998E-015 4.118523587115E-011 5.637946562027E-008 4.294855867443E-006 1.820641648450E-005 4.294855867443E-006 5.637946562027E-008 4.118523587115E-011 1.674211808998E-015 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 5.033691074955E-016 1.238276740794E-011 1.695106983347E-008 1.291292865812E-006 5.473947541906E-006 1.291292865812E-006 1.695106983347E-008 1.238276740794E-011 5.033691074955E-016 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 8.421917009850E-018 2.071772739111E-013 2.836099817011E-010 2.160474528401E-008 9.158514344192E-008 2.160474528401E-008 2.836099817011E-010 2.071772739111E-013 8.421917009850E-018 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 7.841219247469E-021 1.928922388964E-016 2.640548517265E-013 2.011508120532E-011 8.527027619710E-011 2.011508120532E-011 2.640548517265E-013 1.928922388964E-016 7.841219247469E-021 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 4.062603870907E-025 9.993914615530E-021 1.368091146160E-017 1.042179847155E-015 4.417927151616E-015 1.042179847155E-015 1.368091146160E-017 9.993914615530E-021 4.062603870907E-025 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/.gitignore b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/.gitignore new file mode 100644 index 00000000..c9c11628 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/.gitignore @@ -0,0 +1,8 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin +*.odo \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.fem_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.fem_fmt.bz2 new file mode 120000 index 00000000..678782db --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.fem_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.fem_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.odi new file mode 100644 index 00000000..ba29ff68 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.odi @@ -0,0 +1,43 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 1step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.20491 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 +photo_bindenergy_broadening: 0.0129 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +photo_output : ekin_ptrans_map +photo_pmat_bin_width : 0.05 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Makefile b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..99bedc75 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_mpi/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,75 @@ +## OptaDOS Photoemission: Kinetic Energy vs P_transverse matrix 24 Mar 2026 at 09:02:27 +## Seedname : Cu100_5L +## Photoemission Model : 1step +## Transverse Momentum Model : crystal +## Photon Energy [eV] : 6.000 +## Optics Geometry : unpolar +## Optics q-dir vector [unnormalised] : 1.00000 1.00000 0.00000 +## Binding Energy Broadening [eV] : 0.01290 +## Emission angle theta min, max (w.r.t. surface normal) [deg] : 0.00 90.00 +## Emission angle phi min, max (w.r.t. x-axis) [deg] : 0.00 90.00 +## Fermi Energy Ekin offset [eV] : 1.79509 +## Max k_transverse value [1/A] : 0.55420 +## Bin width [eV] : 0.05000 +## Matrix Shape : ( 61 16 ) + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.530185218761E-023 1.714587101995E-023 1.964471502519E-024 5.309529453652E-026 3.385247733356E-028 5.091538101922E-031 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.169236131801E-017 5.678900869332E-018 6.506545459516E-019 1.758574492658E-020 1.121231244157E-022 1.686373361819E-025 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.295867757658E-018 6.293942117719E-019 7.211222990289E-020 1.949033152922E-021 1.242663803028E-023 1.869012432577E-026 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.509754863804E-017 1.218970975171E-017 1.396624143700E-018 3.774764379379E-020 2.406737454031E-022 3.730816196778E-025 1.179728054935E-026 2.956950383216E-027 1.748357687829E-028 2.438600498868E-030 8.023708631142E-033 6.227787152901E-036 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.580902988593E-016 7.678338985528E-017 8.797434605865E-018 2.420134278511E-019 8.246858451395E-020 3.646257558600E-019 3.874205345132E-019 9.710570950675E-020 5.741574654476E-021 8.008319415509E-023 2.634971232270E-025 2.045193905086E-028 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.841356817979E-017 3.808494160486E-017 4.364059160889E-018 1.595544909514E-019 7.953848777923E-019 3.579155670928E-018 3.802931125459E-018 9.531924414047E-019 5.635946218000E-020 7.860989404220E-022 2.586495350970E-024 2.007568227900E-027 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.484758549306E-023 6.287230004050E-020 2.157058299388E-017 1.745932775962E-015 3.333629160071E-014 1.501520186393E-013 1.595398518995E-013 3.998815017064E-014 2.364381565877E-015 3.297827501889E-017 1.085081668900E-019 8.422112501939E-023 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.461880623674E-017 6.489860379597E-014 2.226777790621E-011 1.802364102582E-009 3.441377361269E-008 1.550051709060E-007 1.646964338815E-007 4.128063084057E-008 2.440802141902E-009 3.404418536503E-011 1.120153235761E-013 8.694328585011E-017 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.376791110671E-017 2.002559645526E-014 6.871111367925E-012 5.561508888114E-010 1.061897024837E-008 4.782954978200E-008 5.081995805180E-008 1.273785884871E-008 7.531520843581E-010 1.050492734653E-011 3.456428236565E-014 2.682786770579E-017 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.269852432950E-024 1.847016020288E-021 6.337415618105E-019 5.129533113418E-017 9.794169283061E-016 4.411451358660E-015 4.687264965204E-015 1.174847870839E-015 6.946529501034E-017 9.688984367759E-019 3.187959140281E-021 2.474408268111E-024 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 1.134510782069E-022 2.528877589634E-019 1.329753397051E-016 1.649447623694E-014 4.826475113154E-013 3.331545379490E-012 5.424822289179E-012 2.083768261086E-012 1.888154127451E-013 4.035985397321E-015 2.035100451660E-017 2.420729348811E-020 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 2.582949316196E-017 5.757514819712E-014 3.027459660945E-011 3.755309935397E-009 1.098847255591E-007 7.584954674588E-007 1.235073411710E-006 4.744131029997E-007 4.298774845909E-008 9.188758614679E-010 4.633328658557E-012 5.511292898248E-015 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 1.757754573150E-018 3.918117146499E-015 2.060253769087E-012 2.555572101686E-010 7.477900462845E-009 5.161730693975E-008 8.404949814523E-008 3.228486893378E-008 2.925412084921E-009 6.253155017501E-011 3.153083410277E-013 3.750557641654E-016 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 3.575490958758E-026 7.969936558073E-023 4.190811866823E-020 5.198350829866E-018 1.521097763238E-016 1.049960085997E-015 1.709671107087E-015 6.567143032409E-016 5.950651257038E-017 1.271969339197E-018 6.413762989367E-021 7.629099729212E-024 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 1.207226745672E-021 3.841335188161E-018 2.883365389855E-015 5.105535240021E-013 2.132588169717E-011 2.101342448581E-010 4.884395158721E-010 2.678236170463E-010 3.464264715482E-011 1.057054526561E-012 7.608653920256E-015 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 7.887679044879E-018 2.509820062936E-014 1.883909617296E-011 3.335812718694E-009 1.393372958140E-007 1.372957885269E-006 3.191326027068E-006 1.749883971237E-006 2.263452851768E-007 6.906496122901E-009 4.971279861194E-011 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 1.540439719201E-020 4.901602221640E-017 3.679218164629E-014 6.514740747507E-012 2.721214993876E-010 2.681344977688E-009 6.232562634769E-009 3.417470155606E-009 4.420454553950E-010 1.348817679788E-011 9.708758317722E-014 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 8.992393046507E-030 2.861334538781E-026 2.147761799945E-023 3.803012131371E-021 1.588522711013E-019 1.565248391878E-018 3.638289262489E-018 1.994965105148E-018 2.580462208151E-019 7.873789914364E-021 5.667535684666E-023 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.123594263270E-016 2.488495105858E-016 2.851169073841E-017 7.706075733597E-019 4.913236782646E-021 7.389690283555E-024 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.968655481468E-009 2.898935628191E-009 3.321427311910E-010 8.977079137133E-012 5.723602640576E-014 8.608510578887E-017 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.078324646827E-008 1.009428234607E-008 1.156542585918E-009 3.125877324491E-011 1.992995654295E-013 2.997539356078E-016 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.163143643901E-014 1.050624248236E-014 1.203742518017E-015 3.253448240827E-017 2.074332269741E-019 3.119872641333E-022 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.507192415088E-025 3.646742280009E-022 1.251257229319E-019 1.012773309811E-017 1.933757521851E-016 8.709954872682E-016 9.254520339000E-016 2.319615724015E-016 1.371520471533E-017 1.912989847199E-019 6.294295910867E-022 4.885463444935E-025 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.572761087415E-022 8.105649710636E-019 2.781181673944E-016 2.251101135008E-014 4.298181745212E-013 1.935970183043E-012 2.057011281524E-012 5.155832542710E-013 3.048491957920E-014 4.252021231772E-016 1.399039304429E-018 1.085896735172E-021 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.702442132602E-025 5.385247730886E-022 1.847767030833E-019 1.495591064513E-017 2.855634565600E-016 1.286223733752E-015 1.366641260317E-015 3.425442314023E-016 2.025363170762E-017 2.824966351560E-019 9.294965250859E-022 7.214502399960E-025 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.352604907333E-035 1.069445449117E-031 3.669443154527E-029 2.970064029757E-027 5.670946896292E-026 2.554285684423E-025 2.713985223075E-025 6.802516573073E-026 4.022127734919E-027 5.610043510642E-029 1.845868339579E-031 1.432713432111E-034 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 1.582258542357E-037 3.526928286635E-034 1.854555906357E-031 2.300421145403E-029 6.731299162563E-028 4.646378173976E-027 7.565790950145E-027 2.906151429765E-027 2.633335922993E-028 5.628833566562E-030 2.838276308243E-032 3.376098095695E-035 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 3.036381635382E-030 6.768236664341E-027 3.558925008212E-024 4.414548149090E-022 1.291748005292E-020 8.916480449195E-020 1.451888429304E-019 5.576955089674E-020 5.053417391860E-021 1.080182941826E-022 5.446701552104E-025 6.478790907170E-028 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 1.741687995877E-029 3.882303994391E-026 2.041422228616E-023 2.532213154268E-021 7.409549472635E-020 5.114550418457E-019 8.328125223805E-019 3.198977236605E-019 2.898672652673E-020 6.195998688727E-022 3.124262971388E-024 3.716276050194E-027 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 2.986203888278E-035 6.656388119440E-032 3.500111966747E-029 4.341595501102E-027 1.270401214106E-025 8.769131085788E-025 1.427895236360E-024 5.484793077218E-025 4.969907105491E-026 1.062332370657E-027 5.356692045445E-030 6.371725600264E-033 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/.gitignore b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/.gitignore new file mode 100644 index 00000000..c9c11628 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/.gitignore @@ -0,0 +1,8 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin +*.odo \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.fem_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.fem_fmt.bz2 new file mode 120000 index 00000000..678782db --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.fem_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.fem_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.odi new file mode 100644 index 00000000..ba29ff68 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.odi @@ -0,0 +1,43 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 1step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.20491 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 +photo_bindenergy_broadening: 0.0129 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +photo_output : ekin_ptrans_map +photo_pmat_bin_width : 0.05 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Makefile b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..99bedc75 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_ekinptrans_serial/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,75 @@ +## OptaDOS Photoemission: Kinetic Energy vs P_transverse matrix 24 Mar 2026 at 09:02:27 +## Seedname : Cu100_5L +## Photoemission Model : 1step +## Transverse Momentum Model : crystal +## Photon Energy [eV] : 6.000 +## Optics Geometry : unpolar +## Optics q-dir vector [unnormalised] : 1.00000 1.00000 0.00000 +## Binding Energy Broadening [eV] : 0.01290 +## Emission angle theta min, max (w.r.t. surface normal) [deg] : 0.00 90.00 +## Emission angle phi min, max (w.r.t. x-axis) [deg] : 0.00 90.00 +## Fermi Energy Ekin offset [eV] : 1.79509 +## Max k_transverse value [1/A] : 0.55420 +## Bin width [eV] : 0.05000 +## Matrix Shape : ( 61 16 ) + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.530185218761E-023 1.714587101995E-023 1.964471502519E-024 5.309529453652E-026 3.385247733356E-028 5.091538101922E-031 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.169236131801E-017 5.678900869332E-018 6.506545459516E-019 1.758574492658E-020 1.121231244157E-022 1.686373361819E-025 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.295867757658E-018 6.293942117719E-019 7.211222990289E-020 1.949033152922E-021 1.242663803028E-023 1.869012432577E-026 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.509754863804E-017 1.218970975171E-017 1.396624143700E-018 3.774764379379E-020 2.406737454031E-022 3.730816196778E-025 1.179728054935E-026 2.956950383216E-027 1.748357687829E-028 2.438600498868E-030 8.023708631142E-033 6.227787152901E-036 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.580902988593E-016 7.678338985528E-017 8.797434605865E-018 2.420134278511E-019 8.246858451395E-020 3.646257558600E-019 3.874205345132E-019 9.710570950675E-020 5.741574654476E-021 8.008319415509E-023 2.634971232270E-025 2.045193905086E-028 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.841356817979E-017 3.808494160486E-017 4.364059160889E-018 1.595544909514E-019 7.953848777923E-019 3.579155670928E-018 3.802931125459E-018 9.531924414047E-019 5.635946218000E-020 7.860989404220E-022 2.586495350970E-024 2.007568227900E-027 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.484758549306E-023 6.287230004050E-020 2.157058299388E-017 1.745932775962E-015 3.333629160071E-014 1.501520186393E-013 1.595398518995E-013 3.998815017064E-014 2.364381565877E-015 3.297827501889E-017 1.085081668900E-019 8.422112501939E-023 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.461880623674E-017 6.489860379597E-014 2.226777790621E-011 1.802364102582E-009 3.441377361269E-008 1.550051709060E-007 1.646964338815E-007 4.128063084057E-008 2.440802141902E-009 3.404418536503E-011 1.120153235761E-013 8.694328585011E-017 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.376791110671E-017 2.002559645526E-014 6.871111367925E-012 5.561508888114E-010 1.061897024837E-008 4.782954978200E-008 5.081995805180E-008 1.273785884871E-008 7.531520843581E-010 1.050492734653E-011 3.456428236565E-014 2.682786770579E-017 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.269852432950E-024 1.847016020288E-021 6.337415618105E-019 5.129533113418E-017 9.794169283061E-016 4.411451358660E-015 4.687264965204E-015 1.174847870839E-015 6.946529501034E-017 9.688984367759E-019 3.187959140281E-021 2.474408268111E-024 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 1.134510782069E-022 2.528877589634E-019 1.329753397051E-016 1.649447623694E-014 4.826475113154E-013 3.331545379490E-012 5.424822289179E-012 2.083768261086E-012 1.888154127451E-013 4.035985397321E-015 2.035100451660E-017 2.420729348811E-020 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 2.582949316196E-017 5.757514819712E-014 3.027459660945E-011 3.755309935397E-009 1.098847255591E-007 7.584954674588E-007 1.235073411710E-006 4.744131029997E-007 4.298774845909E-008 9.188758614679E-010 4.633328658557E-012 5.511292898248E-015 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 1.757754573150E-018 3.918117146499E-015 2.060253769087E-012 2.555572101686E-010 7.477900462845E-009 5.161730693975E-008 8.404949814523E-008 3.228486893378E-008 2.925412084921E-009 6.253155017501E-011 3.153083410277E-013 3.750557641654E-016 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 3.575490958758E-026 7.969936558073E-023 4.190811866823E-020 5.198350829866E-018 1.521097763238E-016 1.049960085997E-015 1.709671107087E-015 6.567143032409E-016 5.950651257038E-017 1.271969339197E-018 6.413762989367E-021 7.629099729212E-024 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 1.207226745672E-021 3.841335188161E-018 2.883365389855E-015 5.105535240021E-013 2.132588169717E-011 2.101342448581E-010 4.884395158721E-010 2.678236170463E-010 3.464264715482E-011 1.057054526561E-012 7.608653920256E-015 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 7.887679044879E-018 2.509820062936E-014 1.883909617296E-011 3.335812718694E-009 1.393372958140E-007 1.372957885269E-006 3.191326027068E-006 1.749883971237E-006 2.263452851768E-007 6.906496122901E-009 4.971279861194E-011 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 1.540439719201E-020 4.901602221640E-017 3.679218164629E-014 6.514740747507E-012 2.721214993876E-010 2.681344977688E-009 6.232562634769E-009 3.417470155606E-009 4.420454553950E-010 1.348817679788E-011 9.708758317722E-014 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 8.992393046507E-030 2.861334538781E-026 2.147761799945E-023 3.803012131371E-021 1.588522711013E-019 1.565248391878E-018 3.638289262489E-018 1.994965105148E-018 2.580462208151E-019 7.873789914364E-021 5.667535684666E-023 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.123594263270E-016 2.488495105858E-016 2.851169073841E-017 7.706075733597E-019 4.913236782646E-021 7.389690283555E-024 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.968655481468E-009 2.898935628191E-009 3.321427311910E-010 8.977079137133E-012 5.723602640576E-014 8.608510578887E-017 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.078324646827E-008 1.009428234607E-008 1.156542585918E-009 3.125877324491E-011 1.992995654295E-013 2.997539356078E-016 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.163143643901E-014 1.050624248236E-014 1.203742518017E-015 3.253448240827E-017 2.074332269741E-019 3.119872641333E-022 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.507192415088E-025 3.646742280009E-022 1.251257229319E-019 1.012773309811E-017 1.933757521851E-016 8.709954872682E-016 9.254520339000E-016 2.319615724015E-016 1.371520471533E-017 1.912989847199E-019 6.294295910867E-022 4.885463444935E-025 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.572761087415E-022 8.105649710636E-019 2.781181673944E-016 2.251101135008E-014 4.298181745212E-013 1.935970183043E-012 2.057011281524E-012 5.155832542710E-013 3.048491957920E-014 4.252021231772E-016 1.399039304429E-018 1.085896735172E-021 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.702442132602E-025 5.385247730886E-022 1.847767030833E-019 1.495591064513E-017 2.855634565600E-016 1.286223733752E-015 1.366641260317E-015 3.425442314023E-016 2.025363170762E-017 2.824966351560E-019 9.294965250859E-022 7.214502399960E-025 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.352604907333E-035 1.069445449117E-031 3.669443154527E-029 2.970064029757E-027 5.670946896292E-026 2.554285684423E-025 2.713985223075E-025 6.802516573073E-026 4.022127734919E-027 5.610043510642E-029 1.845868339579E-031 1.432713432111E-034 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 1.582258542357E-037 3.526928286635E-034 1.854555906357E-031 2.300421145403E-029 6.731299162563E-028 4.646378173976E-027 7.565790950145E-027 2.906151429765E-027 2.633335922993E-028 5.628833566562E-030 2.838276308243E-032 3.376098095695E-035 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 3.036381635382E-030 6.768236664341E-027 3.558925008212E-024 4.414548149090E-022 1.291748005292E-020 8.916480449195E-020 1.451888429304E-019 5.576955089674E-020 5.053417391860E-021 1.080182941826E-022 5.446701552104E-025 6.478790907170E-028 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 1.741687995877E-029 3.882303994391E-026 2.041422228616E-023 2.532213154268E-021 7.409549472635E-020 5.114550418457E-019 8.328125223805E-019 3.198977236605E-019 2.898672652673E-020 6.195998688727E-022 3.124262971388E-024 3.716276050194E-027 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 2.986203888278E-035 6.656388119440E-032 3.500111966747E-029 4.341595501102E-027 1.270401214106E-025 8.769131085788E-025 1.427895236360E-024 5.484793077218E-025 4.969907105491E-026 1.062332370657E-027 5.356692045445E-030 6.371725600264E-033 0.000000000000E+000 0.000000000000E+000 + 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 diff --git a/optados/test-suite/tests/testopt_photo_1s_general/.gitignore b/optados/test-suite/tests/testopt_photo_1s_general/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_general/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.fem_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.fem_fmt.bz2 new file mode 120000 index 00000000..678782db --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.fem_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.fem_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.odi new file mode 100644 index 00000000..e7d5a1c4 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 1step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.20491 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_general/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_general/Makefile b/optados/test-suite/tests/testopt_photo_1s_general/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_general/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_1s_general/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_general/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..220964b6 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_general/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,202 @@ + OptaDOS: Execution started on 24 Mar 2026 at 12:16:01 + Parallelised over 1 thread(s) + + +===========================================================================+ + | | + | OOO PPPP TTTTT AA DDD OOO SSS | + | O O P P T A A D D O O S | + | O O PPPP T AAAA D D O O SS | + | O O P T A A D D O O S | + | OOO P T A A DDD OOO SSS | + | | + +---------------------------------------------------------------------------+ + | | + | Welcome to OptaDOS version 1.3 | + | | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard | + | and Jonathan R. Yates | + | | + | Copyright (c) 2010-2022 | + | | + | Please cite: | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard and Jonathan Yates | + | Comp. Phys. Comm. 185, 5, 1477 (2014) | + | | + | Additionally when using the linear broadening: | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999) | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000) | + | | + | Additionally when using the adaptive broadening: | + | J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)| + | | + | in all your publications arising from your use of OptaDOS | + | | + +===========================================================================+ + + +------------------------------ JOB CONTROL ---------------------------------+ + | Output Density of States : False | + | Output Partial Density of States : False | + | Output Projected Bandstructure : False | + | Output Joint Density of States : False | + | Output Optical Response : False | + | Output Core-level Spectra : False | + | Photoemission Calculation : True | + | iprint level : 2 | + | Use CASTEP < 6.0 file format : False | + +-------------------------------- UNITS -------------------------------------+ + | Length Unit : Ang | + +-------------------------- SPECTRAL PARAMETERS -----------------------------+ + | Adaptive Width Smearing : True | + | Adaptive Smearing ratio : 0.40000 | + | Finite Bin Correction : True | + | Shift energy scale so fermi_energy=0 : False | + | Fermi energy : -0.98750 | + | Compute the band energy : True | + | Compute the band gap : True | + | JDOS bin spacing : 0.0100 eV | + | JDOS max energy bin : -1.0000 eV | + +-------------------------------- OPTICS ------------------------------------+ + | Geometry for Optics Calculation : Unpolarised | + | Direction of q-vector (un-normalised) : 1.00 1.00 0.00 | + | Include Intraband Contribution : False | + | Include Loss Function Broadening : False | + +----------------------- PHOTOEMISSION PARAMETERS ---------------------------+ + | Photoemission Model : 1-Step Model | + | Photoemission Final State : Free Electron State | + | Photon Energy (eV) : 6.0000 | + | Work Function (eV) : 4.2049 | + | Slab Max Z-Coord. (Ang) : 18.2820 | + | Slab Min Z-Coord. (Ang) : 7.5590 | + | Slab middle and layers will be inferred from boundaries, check printout! | + | IMFP Constant (Ang) : 5.3000 | + | Bulk cutoff dist. (int. multiple of IMFP) : 10.0 | + | Electric Field Strength (V/Ang) : 0.0000 | + | Smearing Temperature (K) : 300.00 | + | Transverse Momentum Scheme : crystal | + | Theta - min - (deg) : 0.00 | + | Theta - max - (deg) : 90.00 | + | Phi - min - (deg) : 0.00 | + | Phi - max - (deg) : 90.00 | + +----------------------------------------------------------------------------+ + Time to read parameters 0.001 (sec) + Time to read band energies 0.000 (sec) + + +----------------------------------------------------------------------------+ + | Species Sites Total Atoms | + +----------------------------------------------------------------------------+ + | Cu 1 to 5 5 | + +----------------------------------------------------------------------------+ + + Lattice Vectors (Ang) + a_1 2.519427 0.000000 0.000000 + a_2 0.000000 2.519427 0.000000 + a_3 0.000000 0.000000 23.907520 + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.493895 0.000000 0.000000 + b_2 0.000000 2.493895 0.000000 + b_3 0.000000 0.000000 0.262812 + + Unit Cell Volume: 151.75328 (Ang^3) + + + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 65 | + | Grid size : 9 x 9 x 1 | + | Number of K-points : 4 | + | Spin-Polarised Calculation : False | + | Number of electrons : 55.00 | + +----------------------------------------------------------------------------+ + +============================================================================+ + + Photoemission Calculation + + +============================================================================+ + | | + +--------------------------- Setting Fermi Energy --------------------------+ + | Fermi energy from user : -0.9875 eV <- EfU + +----------------------------------------------------------------------------+ + + +------------------------------- Atomic Order ------------------------------+ + | Atom | Atom Order | Box/Layer | Atom Z-Coordinate (Ang) | + | Cu 1 1 16.4075200 | + | Cu 2 2 14.6260160 | + | Cu 3 3 12.8445120 | + | Cu 4 11.0630080 | + | Cu 5 9.2815040 | + +----------------------------------------------------------------------------+ + | Max number of atoms: 3 Total number of boxes: 3 | + | Volume of box for layer selection (Ang^3) : 11.30812 | + +----------------------------------------------------------------------------+ + size(photo_imfp_value, 1) 1 + num_boxes-1 3 + + Time to calculate Band Energy Info 0.000 (sec) + + Reading optical matrix elements from file: Cu100_5L.ome_bin + Generated by CASTEP23.100 on '19:25:38 (GMT-0.0) 22nd March 2026' + + Time to read Optical Matrix Elements 0.001 (sec) + + Reading pdos weights from file: Cu100_5L.pdos_bin + Generated by CASTEP23.100 on '22:24:50 (GMT-0.0) 22nd March 2026' + +--------------------- Starting BOX/Layer # 1 of 3 ---------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.085 (sec) + + +--------------------- Starting BOX/Layer # 2 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.088 (sec) + + +--------------------- Starting BOX/Layer # 3 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.086 (sec) + + + Time to calculate Photoemission Optical Properties 0.278 (sec) + + +------------------ Starting Photoemission with 6.0000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.283094E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.280761E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.277298E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.594995E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.529909E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.469994E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading foptical matrix elements from file: Cu100_5L.fem_bin + Generated by CASTEP23.100 on '21:35:52 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.002 (sec) + + +--------------------------- Calculating 1Step QE ---------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 1step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2049 eV Photon Energy 6.0000 eV | + | Effective Work Function 4.2049 eV Electric Field 0.0000 V/A | + | Final State : Free Electron State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4908E-005 | + | Cu 2 2 0.1482E-005 | + | Cu 3 3 0.1475E-005 | + | Bulk 0.2208E-005 | + | Total Quantum Efficiency (electrons/photon): 0.1007E-004 | + | Weighted Mean Transverse Energy (eV): 0.8339E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.002 (sec) + + | End of Photoemission Calculation | + | | + + Time to calculate Photoemission 0.281 (sec) + + +============================================================================+ + + + + OptaDOS: Execution complete on 24 Mar 2026 at 12:16:01 diff --git a/optados/test-suite/tests/testopt_photo_1s_layers/.gitignore b/optados/test-suite/tests/testopt_photo_1s_layers/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.fem_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.fem_fmt.bz2 new file mode 120000 index 00000000..678782db --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.fem_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.fem_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.odi new file mode 100644 index 00000000..cab28e98 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 1step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.20491 + +photo_imfp_model : layers +photo_imfp_value : 19.0 6.9 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers/Makefile b/optados/test-suite/tests/testopt_photo_1s_layers/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_1s_layers/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_layers/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..a16ea65f --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,209 @@ + OptaDOS: Execution started on 24 Mar 2026 at 12:16:01 + Parallelised over 1 thread(s) + + +===========================================================================+ + | | + | OOO PPPP TTTTT AA DDD OOO SSS | + | O O P P T A A D D O O S | + | O O PPPP T AAAA D D O O SS | + | O O P T A A D D O O S | + | OOO P T A A DDD OOO SSS | + | | + +---------------------------------------------------------------------------+ + | | + | Welcome to OptaDOS version 1.3 | + | | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard | + | and Jonathan R. Yates | + | | + | Copyright (c) 2010-2022 | + | | + | Please cite: | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard and Jonathan Yates | + | Comp. Phys. Comm. 185, 5, 1477 (2014) | + | | + | Additionally when using the linear broadening: | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999) | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000) | + | | + | Additionally when using the adaptive broadening: | + | J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)| + | | + | in all your publications arising from your use of OptaDOS | + | | + +===========================================================================+ + + +------------------------------ JOB CONTROL ---------------------------------+ + | Output Density of States : False | + | Output Partial Density of States : False | + | Output Projected Bandstructure : False | + | Output Joint Density of States : False | + | Output Optical Response : False | + | Output Core-level Spectra : False | + | Photoemission Calculation : True | + | iprint level : 2 | + | Use CASTEP < 6.0 file format : False | + +-------------------------------- UNITS -------------------------------------+ + | Length Unit : Ang | + +-------------------------- SPECTRAL PARAMETERS -----------------------------+ + | Adaptive Width Smearing : True | + | Adaptive Smearing ratio : 0.40000 | + | Finite Bin Correction : True | + | Shift energy scale so fermi_energy=0 : False | + | Fermi energy : -0.98750 | + | Compute the band energy : True | + | Compute the band gap : True | + | JDOS bin spacing : 0.0100 eV | + | JDOS max energy bin : -1.0000 eV | + +-------------------------------- OPTICS ------------------------------------+ + | Geometry for Optics Calculation : Unpolarised | + | Direction of q-vector (un-normalised) : 1.00 1.00 0.00 | + | Include Intraband Contribution : False | + | Include Loss Function Broadening : False | + +----------------------- PHOTOEMISSION PARAMETERS ---------------------------+ + | Photoemission Model : 1-Step Model | + | Photoemission Final State : Free Electron State | + | Photon Energy (eV) : 6.0000 | + | Work Function (eV) : 4.2049 | + | Slab Max Z-Coord. (Ang) : 18.2820 | + | Slab Min Z-Coord. (Ang) : 7.5590 | + | Slab middle and layers will be inferred from boundaries, check printout! | + | Layer by Layer IMFP Constants (Ang) : Layer values provided by user | + | will be printed later | + | Bulk cutoff dist. (int. multiple of IMFP) : 10.0 | + | Electric Field Strength (V/Ang) : 0.0000 | + | Smearing Temperature (K) : 300.00 | + | Transverse Momentum Scheme : crystal | + | Theta - min - (deg) : 0.00 | + | Theta - max - (deg) : 90.00 | + | Phi - min - (deg) : 0.00 | + | Phi - max - (deg) : 90.00 | + +----------------------------------------------------------------------------+ + Time to read parameters 0.001 (sec) + Time to read band energies 0.000 (sec) + + +----------------------------------------------------------------------------+ + | Species Sites Total Atoms | + +----------------------------------------------------------------------------+ + | Cu 1 to 5 5 | + +----------------------------------------------------------------------------+ + + Lattice Vectors (Ang) + a_1 2.519427 0.000000 0.000000 + a_2 0.000000 2.519427 0.000000 + a_3 0.000000 0.000000 23.907520 + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.493895 0.000000 0.000000 + b_2 0.000000 2.493895 0.000000 + b_3 0.000000 0.000000 0.262812 + + Unit Cell Volume: 151.75328 (Ang^3) + + + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 65 | + | Grid size : 9 x 9 x 1 | + | Number of K-points : 4 | + | Spin-Polarised Calculation : False | + | Number of electrons : 55.00 | + +----------------------------------------------------------------------------+ + +============================================================================+ + + Photoemission Calculation + + +============================================================================+ + | | + +--------------------------- Setting Fermi Energy --------------------------+ + | Fermi energy from user : -0.9875 eV <- EfU + +----------------------------------------------------------------------------+ + + +------------------------------- Atomic Order ------------------------------+ + | Atom | Atom Order | Box/Layer | Atom Z-Coordinate (Ang) | + | Cu 1 1 16.4075200 | + | Cu 2 2 14.6260160 | + | Cu 3 3 12.8445120 | + | Cu 4 11.0630080 | + | Cu 5 9.2815040 | + +----------------------------------------------------------------------------+ + | Max number of atoms: 3 Total number of boxes: 3 | + | Volume of box for layer selection (Ang^3) : 11.30812 | + +----------------------------------------------------------------------------+ + size(photo_imfp_value, 1) 3 + num_boxes-1 3 + + Time to calculate Band Energy Info 0.000 (sec) + + Reading optical matrix elements from file: Cu100_5L.ome_bin + Generated by CASTEP23.100 on '19:25:38 (GMT-0.0) 22nd March 2026' + + Time to read Optical Matrix Elements 0.001 (sec) + + Reading pdos weights from file: Cu100_5L.pdos_bin + Generated by CASTEP23.100 on '22:24:50 (GMT-0.0) 22nd March 2026' + +--------------------- Starting BOX/Layer # 1 of 3 ---------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.086 (sec) + + +--------------------- Starting BOX/Layer # 2 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.087 (sec) + + +--------------------- Starting BOX/Layer # 3 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.087 (sec) + + + Time to calculate Photoemission Optical Properties 0.278 (sec) + + +------------------ Starting Photoemission with 6.0000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + +--------------- User Supplied and Calculated IMFP Constants ----------------+ + | Atom | Atom Order | Layer | Layer Thickness | User Input IMFP | Calc. IMFP | + | Cu 1 1 0.178150E+001 19.0000 19.0000 | + | Cu 2 2 0.178150E+001 6.9000 12.9500 | + | Cu 3 3 0.178150E+001 5.3000 10.4000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 58 | + | Vol. per layer = 11.3081 | + | Total Volume = 655.8709 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.283094E+00 P_esc = 0.598161E+00 | + | Layer # 2 I_light = 0.280761E+00 P_esc = 0.503993E+00 | + | Layer # 3 I_light = 0.277298E+00 P_esc = 0.424649E+00 | + | ...... | + | Layer # 56 I_light = 0.385419E-03 P_esc = 0.484339E-04 | + | Layer # 57 I_light = 0.304448E-03 P_esc = 0.408089E-04 | + | Layer # 58 I_light = 0.239494E-03 P_esc = 0.343844E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading foptical matrix elements from file: Cu100_5L.fem_bin + Generated by CASTEP23.100 on '21:35:52 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.002 (sec) + + +--------------------------- Calculating 1Step QE ---------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 1step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2049 eV Photon Energy 6.0000 eV | + | Effective Work Function 4.2049 eV Electric Field 0.0000 V/A | + | Final State : Free Electron State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4908E-005 | + | Cu 2 2 0.1878E-005 | + | Cu 3 3 0.2179E-005 | + | Bulk 0.6253E-005 | + | Total Quantum Efficiency (electrons/photon): 0.1522E-004 | + | Weighted Mean Transverse Energy (eV): 0.8321E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.002 (sec) + + | End of Photoemission Calculation | + | | + + Time to calculate Photoemission 0.281 (sec) + + +============================================================================+ + + + + OptaDOS: Execution complete on 24 Mar 2026 at 12:16:02 diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/.gitignore b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/.gitignore new file mode 100644 index 00000000..c9c11628 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/.gitignore @@ -0,0 +1,8 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin +*.odo \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.fem_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.fem_fmt.bz2 new file mode 120000 index 00000000..678782db --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.fem_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.fem_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.odi new file mode 100644 index 00000000..cb744aa3 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 1step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.20491 + +photo_imfp_model : layers +photo_imfp_value : 19.0 6.9 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Makefile b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..a89b2139 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_fewer_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 12:09:07 + Exiting....... + Error : the # supplied IMFP values does not match the # layers. Check input! \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/.gitignore b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/.gitignore new file mode 100644 index 00000000..430ccdf3 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/.gitignore @@ -0,0 +1,8 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin +*.odo diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.fem_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.fem_fmt.bz2 new file mode 120000 index 00000000..678782db --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.fem_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.fem_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.odi new file mode 100644 index 00000000..25b89924 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 1step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.20491 + +photo_imfp_model : layers +photo_imfp_value : 19.0 6.9 5.3 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Makefile b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..a89b2139 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_1s_layers_more_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 12:09:07 + Exiting....... + Error : the # supplied IMFP values does not match the # layers. Check input! \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_bindenergy/.gitignore b/optados/test-suite/tests/testopt_photo_3s_bindenergy/.gitignore new file mode 100644 index 00000000..c9c11628 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_bindenergy/.gitignore @@ -0,0 +1,8 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin +*.odo \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.odi new file mode 100644 index 00000000..a2ddd7f1 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.odi @@ -0,0 +1,42 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_bindenergy_broadening : 0.0129 +photo_output : bindenergy_curve + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_bindenergy/Makefile b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_bindenergy/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_bindenergy/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_bindenergy/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..1a13ea79 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_bindenergy/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,2292 @@ + ## OptaDOS Photoemission: Printing Broadened Binding Energy 24 Mar 2026 at 10:13:53 + ## Seedname: Cu100_5L + ## Photoemission Model: 3step + ## Transverse Momentum Model : crystal + ## Photon Energy [eV]: 6.000 + ## Optics Geometry : unpolar + ## Optics q-dir vector [unnormalised] : 1.00000 1.00000 0.00000 + ## Binding Energy Broadening [eV]: 0.01290 + ## Emission angle theta min, max (w.r.t. surface normal) [deg]: 0.00 90.00 + ## Emission angle phi min, max (w.r.t. x-axis) [deg]: 0.00 90.00 + ## Fermi Energy Ekin offset [eV]: 1.77980 + ## Binding Energy (EB) [eV] | Total QE from sum(atoms + bulk) @ EB | Contributions from: atom1 | atom2 | ... | bulk | + -5.000000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.990000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.980000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.970000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.960000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.950000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.940000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.930000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.920000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.910000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.900000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.890000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.880000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.870000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.860000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.850000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.840000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.830000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.820000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.810000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.800000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.790000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.780000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.770000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.760000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.750000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.740000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.730000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.720000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.710000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.700000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.690000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.680000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.670000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.660000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.650000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.640000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.630000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.620000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.610000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.600000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.590000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.580000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.570000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.560000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.550000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.540000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.530000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.520000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.510000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.500000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.490000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.480000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.470000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.460000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.450000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.440000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.430000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.420000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.410000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.400000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.390000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.380000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.370000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.360000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.350000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.340000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.330000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.320000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.310000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.300000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.290000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.280000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.270000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.260000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.250000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.240000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.230000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.220000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.210000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.200000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.190000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.180000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.170000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.160000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.150000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.140000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.130000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.120000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.110000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.100000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.090000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.080000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.070000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.060000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.050000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.040000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.030000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.020000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.010000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.000000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.990000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.980000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.970000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.960000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.950000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.940000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.930000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.920000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.910000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.900000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.890000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.880000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.870000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.860000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.850000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.840000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.830000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.820000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.810000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.800000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.790000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.780000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.770000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.760000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.750000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.740000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.730000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.720000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.710000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.700000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.690000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.680000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.670000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.660000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.650000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.640000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.630000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.620000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.610000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.600000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.590000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.580000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.570000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.560000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.550000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.540000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.530000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.520000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.510000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.500000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.490000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.480000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.470000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.460000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.450000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.440000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.430000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.420000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.410000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.400000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.390000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.380000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.370000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.360000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.350000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.340000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.330000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.320000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.310000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.300000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.290000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.280000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.270000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.260000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.250000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.240000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.230000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.220000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.210000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.200000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.190000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.180000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.170000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.160000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.150000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.140000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.130000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.120000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.110000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.100000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.090000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.080000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.070000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.060000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.050000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.040000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.030000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.020000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.010000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.000000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.990000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.980000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.970000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.960000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.950000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.940000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.930000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.920000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.910000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.900000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.890000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.880000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.870000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.860000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.850000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.840000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.830000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.820000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.810000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.800000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.790000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.780000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.770000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.760000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.750000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.740000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.730000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.720000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.710000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.700000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.690000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.680000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.670000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.660000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.650000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.640000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.630000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.620000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.610000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.600000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.590000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.580000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.570000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.560000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.550000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.540000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.530000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.520000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.510000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.500000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.490000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.480000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.470000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.460000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.450000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.440000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.430000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.420000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.410000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.400000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.390000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.380000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.370000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.360000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.350000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.340000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.330000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.320000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.310000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.300000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.290000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.280000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.270000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.260000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.250000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.240000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.230000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.220000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.210000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.200000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.190000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.180000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.170000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.160000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.150000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.140000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.130000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.120000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.110000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.100000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.090000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.080000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.070000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.060000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.050000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.040000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.030000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.020000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.010000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.000000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.990000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.980000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.970000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.960000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.950000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.940000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.930000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.920000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.910000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.900000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.890000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.880000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.870000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.860000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.850000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.840000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.830000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.820000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.810000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.800000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.790000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.780000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.770000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.760000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.750000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.740000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.730000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.720000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.710000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.700000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.690000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.680000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.670000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.660000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.650000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.640000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.630000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.620000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.610000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.600000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.590000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.580000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.570000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.560000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.550000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.540000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.530000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.520000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.510000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.500000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.490000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.480000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.470000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.460000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.450000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.440000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.430000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.420000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.410000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.400000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.390000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.380000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.370000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.360000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.350000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.340000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.330000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.320000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.310000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.300000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.290000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.280000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.270000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.260000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.250000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.240000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.230000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.220000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.210000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.200000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.190000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.180000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.170000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.160000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.150000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.140000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.130000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.120000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.110000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.100000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.090000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.080000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.070000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.060000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.050000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.040000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.030000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.020000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.010000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.000000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -9.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -9.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -9.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -9.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -9.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -9.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -9.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -9.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -9.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -9.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -8.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -8.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -8.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -8.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -8.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -8.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -8.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -8.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -8.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -8.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -7.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -7.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -7.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -7.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -7.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -7.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -7.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -7.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -7.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -7.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -6.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -6.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -6.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -6.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -6.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -6.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -6.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -6.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -6.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -6.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -5.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -5.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -5.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -5.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -5.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -5.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -5.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -5.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -5.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -5.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -9.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -8.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -7.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -6.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -5.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -4.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -3.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -2.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + -1.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.040834E-17 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 9.000000E-03 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 5.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 9.000000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 9.100000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 9.200000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 9.300000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 9.400000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 9.500000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 9.600000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 9.700000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 9.800000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 9.900000E-02 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.000000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.010000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.020000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.030000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.040000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.050000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.060000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.070000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.080000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.090000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.100000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.110000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.120000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.130000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.140000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.150000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.160000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.170000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.180000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.190000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.200000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.210000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.220000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.230000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.240000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.250000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.260000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.270000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.280000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.290000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.300000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.310000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.320000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.330000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.340000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.350000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.360000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.370000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.380000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.390000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.400000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.410000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.420000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.430000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.440000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.450000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.460000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.470000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.480000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.490000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.500000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.510000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.520000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.530000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.540000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.550000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.560000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.570000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.580000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.590000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.600000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.610000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.620000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.630000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.640000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.650000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.660000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.670000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.680000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.690000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.700000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.710000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.720000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.730000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.740000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.750000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.760000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.770000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.780000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.790000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.800000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.810000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.820000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.830000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.840000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.850000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.860000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.870000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.880000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.890000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.900000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.910000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.920000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.930000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.940000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.950000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.960000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.970000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.980000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.990000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.000000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.010000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.020000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.030000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.040000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.050000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.060000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.070000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.080000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.090000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.100000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.110000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.120000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.130000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.140000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.150000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.160000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.170000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.180000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.190000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.200000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.210000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.220000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.230000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.240000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.250000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.260000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.270000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.280000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.290000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.300000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.310000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.320000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.330000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.340000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.350000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.360000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.370000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.380000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.390000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.400000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.410000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.420000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.430000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.440000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.450000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.460000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.470000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.480000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.490000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.500000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.510000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.520000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.530000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.540000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.550000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.560000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.570000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.580000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.590000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.600000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.610000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.620000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.630000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.640000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.650000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.660000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.670000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.680000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.690000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.700000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.710000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.720000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.730000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.740000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.750000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.760000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.770000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.780000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.790000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.800000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.810000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.820000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.830000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.840000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.850000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.860000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.870000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.880000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.890000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.900000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.910000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.920000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.930000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.940000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.950000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.960000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.970000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.980000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 2.990000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.000000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.010000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.020000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.030000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.040000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.050000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.060000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.070000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.080000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.090000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.100000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.110000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.120000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.130000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.140000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.150000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.160000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.170000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.180000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.190000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.200000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.210000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.220000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.230000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.240000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.250000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.260000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.270000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.280000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.290000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.300000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.310000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.320000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.330000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.340000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.350000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.360000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.370000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.380000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.390000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.400000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.410000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.420000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.430000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.440000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.450000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.460000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.470000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.480000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.490000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.500000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.510000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.520000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.530000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.540000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.550000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.560000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.570000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.580000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.590000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.600000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.610000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.620000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.630000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.640000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.650000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.660000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.670000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.680000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.690000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.700000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.710000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.720000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.730000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.740000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.750000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.760000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.770000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.780000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.790000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.800000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.810000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.820000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.830000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.840000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.850000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.860000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.870000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.880000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.890000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.900000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.910000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.920000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.930000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.940000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.950000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.960000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.970000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.980000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 3.990000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.000000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.010000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.020000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.030000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.040000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.050000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.060000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.070000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.080000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.090000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.100000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.110000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.120000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.130000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.140000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.150000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.160000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.170000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.180000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.190000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.200000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.210000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.220000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.230000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.240000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.250000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.260000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.270000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.280000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.290000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.300000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.310000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.320000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.330000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.340000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.350000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.360000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.370000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.380000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.390000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.400000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.410000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.420000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.430000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.440000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.450000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.460000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.470000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.480000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.490000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.500000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.510000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.520000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.530000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.540000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.550000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.560000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.570000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.580000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.590000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.600000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.610000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.620000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 4.630000E-01 2.351225110450E-015 5.973557132420E-016 1.672348314940E-016 1.453756390013E-016 1.441258926712E-015 + 4.640000E-01 3.742554119970E-015 9.508388098381E-016 2.661954420395E-016 2.314011509444E-016 2.294118717148E-015 + 4.650000E-01 5.921506104484E-015 1.504426559069E-015 4.211770583655E-016 3.661251872325E-016 3.629777299817E-015 + 4.660000E-01 9.312933191097E-015 2.366057517852E-015 6.623980009428E-016 5.758162447376E-016 5.708661427564E-015 + 4.670000E-01 1.455898194909E-014 3.698876389005E-015 1.035532022077E-015 9.001780793556E-016 8.924395458656E-015 + 4.680000E-01 2.262380984011E-014 5.747838436747E-015 1.609156439147E-015 1.398824296972E-015 1.386799066724E-014 + 4.690000E-01 3.494545423464E-014 8.878293552636E-015 2.485554073253E-015 2.160668375381E-015 2.142093823337E-014 + 4.700000E-01 5.365446295511E-014 1.363153185321E-014 3.816263713467E-015 3.317441534076E-015 3.288922585436E-014 + 4.710000E-01 8.188629630336E-014 2.080415299907E-014 5.824300235269E-015 5.063008470623E-015 5.019483459841E-014 + 4.720000E-01 1.242243745618E-013 3.156062749525E-014 8.835667097531E-015 7.680760872784E-015 7.614731909621E-014 + 4.730000E-01 1.873236550959E-013 4.759172360809E-014 1.332370931034E-014 1.158217302911E-014 1.148260491484E-013 + 4.740000E-01 2.807815981633E-013 7.133578622081E-014 1.997106233970E-014 1.736065341909E-014 1.721140961837E-013 + 4.750000E-01 4.183452806622E-013 1.062854179299E-013 2.975551009851E-014 2.586618024328E-014 2.564381723905E-013 + 4.760000E-01 6.195713407499E-013 1.574092070185E-013 4.406805129306E-014 3.830793536870E-014 3.797861470696E-013 + 4.770000E-01 9.120906024900E-013 2.317270813289E-013 6.487397465125E-014 5.639432548365E-014 5.590952210262E-013 + 4.780000E-01 1.334672940813E-012 3.390889723663E-013 9.493085258598E-014 8.252248190362E-014 8.181306339573E-013 + 4.790000E-01 1.941341525573E-012 4.932200862013E-013 1.380811737075E-013 1.200326432146E-013 1.190007622449E-012 + 4.800000E-01 2.806850275603E-012 7.131125135124E-013 1.996419359351E-013 1.735468248374E-013 1.720549001318E-012 + 4.810000E-01 4.033915192940E-012 1.024862433004E-012 2.869189872779E-013 2.494159305480E-013 2.472717842110E-012 + 4.820000E-01 5.762679871193E-012 1.464074932401E-012 4.098802760016E-013 3.563050024054E-013 3.532419660384E-012 + 4.830000E-01 8.182997887248E-012 2.078984490966E-012 5.820294563493E-013 5.059526378472E-013 5.016031302085E-012 + 4.840000E-01 1.155022908000E-011 2.934468205332E-012 8.215294253735E-013 7.141476695079E-013 7.080083779788E-012 + 4.850000E-01 1.620537072396E-011 4.117160345107E-012 1.152634186440E-012 1.001973870464E-012 9.933602321951E-012 + 4.860000E-01 2.260047451153E-011 5.741909828813E-012 1.607496674743E-012 1.397381479656E-012 1.385368652832E-011 + 4.870000E-01 3.133043021413E-011 7.959855227627E-012 2.228429423542E-012 1.937152377423E-012 1.920499318554E-011 + 4.880000E-01 4.317231860103E-011 1.096842282588E-011 3.070703606542E-012 2.669333266261E-012 2.646385890235E-011 + 4.890000E-01 5.913363854834E-011 1.502357927135E-011 4.205979271959E-012 3.656217540476E-012 3.624786246455E-011 + 4.900000E-01 8.051078207991E-011 2.045468783030E-011 5.726464477921E-012 4.977960782802E-012 4.935166898888E-011 + 4.910000E-01 1.089591489554E-010 2.768232180289E-011 7.749902310206E-012 6.736915931200E-012 6.679000891111E-011 + 4.920000E-01 1.465762388679E-010 3.723937504925E-011 1.042548095423E-011 9.062770847894E-012 8.984861201651E-011 + 4.930000E-01 1.959989111465E-010 4.979577193277E-011 1.394075145460E-011 1.211856186157E-011 1.201438258975E-010 + 4.940000E-01 2.605157339747E-010 6.618701092788E-011 1.852961874181E-011 1.610762029043E-011 1.596914840146E-010 + 4.950000E-01 3.441949317407E-010 8.744667111219E-011 2.448144210222E-011 2.128148339366E-011 2.109853351326E-010 + 4.960000E-01 4.520278554701E-010 1.148428624760E-010 3.215123975334E-011 2.794876511112E-011 2.770849881296E-010 + 4.970000E-01 5.900871258854E-010 1.499184039808E-010 4.197093703434E-011 3.648493400770E-011 3.617128508626E-010 + 4.980000E-01 7.656976160191E-010 1.945342636534E-010 5.446152783127E-011 4.734288508395E-011 4.693589394505E-010 + 4.990000E-01 9.876172442236E-010 2.509154911247E-010 7.024593378332E-011 6.106411816102E-011 6.053917011545E-010 + 5.000000E-01 1.266223145209E-009 3.216985165173E-010 9.006224601027E-011 7.829024878767E-011 7.761721338937E-010 + 5.010000E-01 1.613697198889E-009 4.099782861773E-010 1.147769211630E-010 9.977447944073E-011 9.891675121083E-010 + 5.020000E-01 2.044203166207E-009 5.193532660628E-010 1.453973805064E-010 1.263925517871E-010 1.253059967850E-009 + 5.030000E-01 2.574045871693E-009 6.539658838999E-010 1.830833320456E-010 1.591525889005E-010 1.577844066847E-009 + 5.040000E-01 3.221801072065E-009 8.185355237887E-010 2.291560076487E-010 1.992031250027E-010 1.974906415625E-009 + 5.050000E-01 4.008402970349E-009 1.018380760171E-009 2.851043876349E-010 2.478385164394E-010 2.457079306103E-009 + 5.060000E-01 4.957174910040E-009 1.259427156035E-009 3.525873839483E-010 3.065008394923E-010 3.038659530565E-009 + 5.070000E-01 6.093787766191E-009 1.548196691691E-009 4.334308806546E-010 3.767773177102E-010 3.735382876136E-009 + 5.080000E-01 7.446130104843E-009 1.891774777286E-009 5.296184988123E-010 4.603922939012E-010 4.564344534843E-009 + 5.090000E-01 9.044074476675E-009 2.297750877029E-009 6.432749737166E-010 5.591927801291E-010 5.543855845801E-009 + 5.100000E-01 1.091912540452E-008 2.774129076373E-009 7.766411174208E-010 6.751266928728E-010 6.693228517855E-009 + 5.110000E-01 1.310393685494E-008 3.329205490138E-009 9.320394980917E-010 8.102130184185E-010 8.032478848290E-009 + 5.120000E-01 1.563169035149E-008 3.971410265053E-009 1.111830207273E-009 9.665033617656E-010 9.581946517395E-009 + 5.130000E-01 1.853532943950E-008 4.709113086748E-009 1.318356409909E-009 1.146034613781E-009 1.136182532906E-008 + 5.140000E-01 2.184665192870E-008 5.550392553574E-009 1.553879778575E-009 1.350772824796E-009 1.339160677175E-008 + 5.150000E-01 2.559526812095E-008 6.502771502420E-009 1.820506395677E-009 1.582548792097E-009 1.568944143075E-008 + 5.160000E-01 2.980744088605E-008 7.572922316656E-009 2.120104251904E-009 1.842986342117E-009 1.827142797538E-008 + 5.170000E-01 3.450483169580E-008 8.766348341694E-009 2.454214055784E-009 2.133424798040E-009 2.115084450028E-008 + 5.180000E-01 3.970318519205E-008 1.008704968443E-008 2.823955671390E-009 2.454837646990E-009 2.433734218925E-008 + 5.190000E-01 4.541099309481E-008 1.153718376374E-008 3.229933086558E-009 2.807749929813E-009 2.783612631470E-008 + 5.200000E-01 5.162818573414E-008 1.311673287919E-008 3.672141345896E-009 3.192157338836E-009 3.164715417022E-008 + 5.210000E-01 5.834490566369E-008 1.482319263344E-008 4.149879321991E-009 3.607450390705E-009 3.576438331755E-008 + 5.220000E-01 6.554042212726E-008 1.665129614005E-008 4.661672505022E-009 4.052347308140E-009 4.017510617405E-008 + 5.230000E-01 7.318224708395E-008 1.859278943951E-008 5.205210128561E-009 4.524839363996E-009 4.485940815188E-008 + 5.240000E-01 8.122551260778E-008 2.063627332050E-008 5.777300886081E-009 5.022152386039E-009 4.978978601515E-008 + 5.250000E-01 8.961266544129E-008 2.276712571769E-008 6.373851205569E-009 5.540727871285E-009 5.493096064674E-008 + 5.260000E-01 9.827352713118E-008 2.496751698991E-008 6.989869526769E-009 6.076226704159E-009 6.023991391034E-008 + 5.270000E-01 1.071257575289E-007 2.721652767780E-008 7.619499268446E-009 6.623557814626E-009 6.566617276807E-008 + 5.280000E-01 1.160757457318E-007 2.949037485757E-008 8.256082198053E-009 7.176933264837E-009 7.115235541131E-008 + 5.290000E-01 1.250199362161E-007 3.176274906046E-008 8.892252755205E-009 7.729950243617E-009 7.663498415687E-008 + 5.300000E-01 1.338465796351E-007 3.400525908283E-008 9.520062580073E-009 8.275699317816E-009 8.204555865433E-008 + 5.310000E-01 1.424378783537E-007 3.618797708415E-008 1.013113311821E-008 8.806897090211E-009 8.731187106110E-008 + 5.320000E-01 1.506724772723E-007 3.828007140911E-008 1.071683278450E-008 9.316040206448E-009 9.235953287221E-008 + 5.330000E-01 1.584282319080E-007 4.025050985057E-008 1.126847384765E-008 9.795576504820E-009 9.711367170495E-008 + 5.340000E-01 1.655851691792E-007 4.206881187078E-008 1.177752302088E-008 1.023808808080E-008 1.015007462068E-007 + 5.350000E-01 1.720285429098E-007 4.370582488726E-008 1.223581878988E-008 1.063648020805E-008 1.054504190246E-007 + 5.360000E-01 1.776518766740E-007 4.513449734257E-008 1.263578784019E-008 1.098416947679E-008 1.088974220144E-007 + 5.370000E-01 1.823598819763E-007 4.633062010122E-008 1.297065261767E-008 1.127526422403E-008 1.117833450334E-007 + 5.380000E-01 1.860711403783E-007 4.727350787486E-008 1.323462209925E-008 1.150473036885E-008 1.140582800353E-007 + 5.390000E-01 1.887204442447E-007 4.794659391571E-008 1.342305828246E-008 1.166853614005E-008 1.156822559065E-007 + 5.400000E-01 1.902607021369E-007 4.833791410350E-008 1.353261170970E-008 1.176376988620E-008 1.166264064375E-007 + 5.410000E-01 1.906643310733E-007 4.844046066533E-008 1.356132049511E-008 1.178872615869E-008 1.168738237541E-007 + 5.420000E-01 1.899240781485E-007 4.825239091739E-008 1.350866876364E-008 1.174295651227E-008 1.164200619552E-007 + 5.430000E-01 1.880532373150E-007 4.777708234083E-008 1.337560206996E-008 1.162728290857E-008 1.152732699956E-007 + 5.440000E-01 1.850852522746E-007 4.702303169172E-008 1.316449915348E-008 1.144377316300E-008 1.134539482664E-007 + 5.450000E-01 1.810727220532E-007 4.600360235608E-008 1.287910120820E-008 1.119567945970E-008 1.109943390292E-007 + 5.460000E-01 1.760858505735E-007 4.473663044583E-008 1.252440160590E-008 1.088734248900E-008 1.079374760327E-007 + 5.470000E-01 1.702104040740E-007 4.324390585783E-008 1.210650061423E-008 1.052406515520E-008 1.043359324468E-007 + 5.480000E-01 1.635452593900E-007 4.155054938639E-008 1.163243101402E-008 1.011196098739E-008 1.002503180022E-007 + 5.490000E-01 1.561996409428E-007 3.968431074883E-008 1.110996157552E-008 9.657783303228E-009 9.574758531524E-008 + 5.500000E-01 1.482901541168E-007 3.767481488076E-008 1.054738605237E-008 9.168741783384E-009 9.089921140026E-008 + 5.510000E-01 1.399377271533E-007 3.555278498925E-008 9.953305668665E-009 8.652313389682E-009 8.577932310574E-008 + 5.520000E-01 1.312645727364E-007 3.334927060871E-008 9.336413006628E-009 8.116054500684E-009 8.046283462041E-008 + 5.530000E-01 1.223912743448E-007 3.109490735528E-008 8.705284768536E-009 7.567420761619E-009 7.502366145938E-008 + 5.540000E-01 1.134340917781E-007 2.881923236483E-008 8.068190127725E-009 7.013600485755E-009 6.953306879980E-008 + 5.550000E-01 1.045025658192E-007 2.655007572992E-008 7.432920356197E-009 6.461366551299E-009 6.405820318175E-008 + 5.560000E-01 9.569748475061E-008 2.431304387002E-008 6.806644189679E-009 5.916950671632E-009 5.866084601927E-008 + 5.570000E-01 8.710925647160E-008 2.213110594911E-008 6.195792041713E-009 5.385942743722E-009 5.339641573706E-008 + 5.580000E-01 7.881671036476E-008 2.002428947619E-008 5.605970784416E-009 4.873216767859E-009 4.831323333630E-008 + 5.590000E-01 7.088633389765E-008 1.800948635516E-008 5.041909450489E-009 4.382883646924E-009 4.345205444508E-008 + 5.600000E-01 6.337193115984E-008 1.610036613222E-008 4.507434946091E-009 3.918270073827E-009 3.884586000770E-008 + 5.610000E-01 5.631467492468E-008 1.430738922280E-008 4.005475753816E-009 3.481921750469E-009 3.451988819760E-008 + 5.620000E-01 4.974351098306E-008 1.263790963714E-008 3.538090691615E-009 3.075628387596E-009 3.049188226670E-008 + 5.630000E-01 4.367586380763E-008 1.109635426243E-008 3.106519104344E-009 2.700467335836E-009 2.677252310502E-008 + 5.640000E-01 3.811858623831E-008 9.684464141253E-009 2.711248411742E-009 2.356862304503E-009 2.336601138081E-008 + 5.650000E-01 3.306909279559E-008 8.401582402884E-009 2.352094717240E-009 2.044653434069E-009 2.027076224139E-008 + 5.660000E-01 2.851661621071E-008 7.244973499173E-009 2.028292180780E-009 1.763174987100E-009 1.748017554366E-008 + 5.670000E-01 2.444352944746E-008 6.210159079343E-009 1.738587049831E-009 1.511337088515E-009 1.498344622977E-008 + 5.680000E-01 2.082668040826E-008 5.291257087401E-009 1.481332592603E-009 1.287708250125E-009 1.276638247814E-008 + 5.690000E-01 1.763869313417E-008 4.481312346908E-009 1.254581648077E-009 1.090595823484E-009 1.081220331570E-008 + 5.700000E-01 1.484919706391E-008 3.772608868357E-009 1.056174059119E-009 9.181220046639E-010 9.102292131775E-009 + 5.710000E-01 1.242595426831E-008 3.156956235995E-009 8.838168489178E-010 7.682935308611E-010 7.616887652541E-009 + 5.720000E-01 1.033586302117E-008 2.625944576528E-009 7.351556016514E-010 6.390637309264E-010 6.335699112062E-009 + 5.730000E-01 8.545824175782E-009 2.171164672016E-009 6.078360849681E-010 5.283860932011E-010 5.238437325597E-009 + 5.740000E-01 7.023464239246E-009 1.784391665187E-009 4.995556798600E-010 4.342589730116E-010 4.305257921188E-009 + 5.750000E-01 5.737715519423E-009 1.457732452436E-009 4.081046445901E-010 3.547614630077E-010 3.517116959390E-009 + 5.760000E-01 4.659259099704E-009 1.183738226643E-009 3.313976220154E-010 2.880807821767E-010 2.856042468868E-009 + 5.770000E-01 3.760840598340E-009 9.554846994558E-010 2.674960984995E-010 2.325317991611E-010 2.305328001224E-009 + 5.780000E-01 3.017471694018E-009 7.666233011703E-010 2.146227377567E-010 1.865694925324E-010 1.849656162558E-009 + 5.790000E-01 2.406532311957E-009 6.114071422850E-010 1.711686490104E-010 1.487952689315E-010 1.475161251730E-009 + 5.800000E-01 1.907789278050E-009 4.846957527971E-010 1.356947137995E-010 1.179581164490E-010 1.169440695004E-009 + 5.810000E-01 1.503347307764E-009 3.819426303711E-010 1.069280999822E-010 9.295157428172E-011 9.215250031289E-010 + 5.820000E-01 1.177547564959E-009 2.991694680429E-010 8.375504656141E-011 7.280746065081E-011 7.218155897036E-010 + 5.830000E-01 9.168278713827E-010 2.329306388384E-010 6.521092085070E-011 5.668722959110E-011 5.619990821025E-010 + 5.840000E-01 7.095571324084E-010 1.802711297323E-010 5.046844172697E-011 4.387173353727E-011 4.349458274119E-010 + 5.850000E-01 5.458548162165E-010 1.386806782636E-010 3.882483978436E-011 3.375006176853E-011 3.345992364000E-010 + 5.860000E-01 4.174045099896E-010 1.060464043477E-010 2.968859620575E-011 2.580801263650E-011 2.558614967996E-010 + 5.870000E-01 3.172687824601E-010 8.060577398291E-011 2.256627455075E-011 1.961664656451E-011 1.944800873619E-010 + 5.880000E-01 2.397108879948E-010 6.090130112750E-011 1.704983915957E-011 1.482126205736E-011 1.469384856504E-010 + 5.890000E-01 1.800273105396E-010 4.573800356778E-011 1.280474456002E-011 1.113104193684E-011 1.103535204749E-010 + 5.900000E-01 1.343938020219E-010 3.414428720810E-011 9.558984690613E-012 8.309533936122E-012 8.238099618706E-011 + 5.910000E-01 9.972643660785E-011 2.533664531065E-011 7.093210151377E-012 6.166059720420E-012 6.113052142540E-011 + 5.920000E-01 7.355828178049E-011 1.868832536815E-011 5.231956227364E-012 4.548089491792E-012 4.508991069319E-011 + 5.930000E-01 5.393157023835E-011 1.370193413757E-011 3.835973433992E-012 3.334575005556E-012 3.305908766123E-011 + 5.940000E-01 3.930472555068E-011 9.985816441293E-012 2.795614560756E-012 2.430200990669E-012 2.409309355797E-011 + 5.950000E-01 2.847322664907E-011 7.233949883261E-012 2.025206025398E-012 1.760492221753E-012 1.745357851866E-011 + 5.960000E-01 2.050306630745E-011 5.209039212494E-012 1.458314996636E-012 1.267699274171E-012 1.256801282414E-011 + 5.970000E-01 1.467544101933E-011 3.728464151851E-012 1.043815368874E-012 9.073787134754E-013 8.995782785133E-012 + 5.980000E-01 1.044127947677E-011 2.652726836441E-012 7.426535239518E-013 6.455816030459E-013 6.400317513329E-012 + 5.990000E-01 7.384251734029E-012 1.876053867295E-012 5.252172958520E-013 4.565663702763E-013 4.526414200606E-012 + 6.000000E-01 5.190981497228E-012 1.318828401807E-012 3.692172698052E-013 3.209570401615E-013 3.181978785454E-012 + 6.010000E-01 3.627293370489E-012 9.215554941278E-013 2.579973278174E-013 2.242746086864E-013 2.223465939857E-012 + 6.020000E-01 2.519452050724E-012 6.400956973667E-013 1.792002549171E-013 1.557770671040E-013 1.544379031336E-012 + 6.030000E-01 1.739481149710E-012 4.419351419130E-013 1.237235157391E-013 1.075516685093E-013 1.066270823549E-012 + 6.040000E-01 1.193777997489E-012 3.032929956274E-013 8.490946331088E-014 7.381098408626E-014 7.317645544644E-013 + 6.050000E-01 8.143622386627E-013 2.068980693306E-013 5.792288077930E-014 5.035180608523E-014 4.991894824676E-013 + 6.060000E-01 5.522069890476E-013 1.402945206453E-013 3.927664873634E-014 3.414281496781E-014 3.384930046981E-013 + 6.070000E-01 3.722000134662E-013 9.456168340694E-014 2.647335053435E-014 2.301303033616E-014 2.281519491888E-013 + 6.080000E-01 2.493682077989E-013 6.335485401528E-014 1.773673223626E-014 1.541837163709E-014 1.528582499103E-013 + 6.090000E-01 1.660718400483E-013 4.219245618829E-014 1.181213830311E-014 1.026817881446E-014 1.017990667424E-013 + 6.100000E-01 1.099363022485E-013 2.793057880719E-014 7.819403977910E-015 6.797333065979E-015 6.738898639747E-014 + 6.110000E-01 7.233966060382E-014 1.837872067784E-014 5.145279751245E-015 4.472742460378E-015 4.434291771436E-014 + 6.120000E-01 4.731534624554E-014 1.202100652897E-014 3.365383400036E-015 2.925495591401E-015 2.900346072513E-014 + 6.130000E-01 3.076222839379E-014 7.815497036595E-015 2.188015115589E-015 1.902020606183E-015 1.885669563543E-014 + 6.140000E-01 1.988033855522E-014 5.050828082929E-015 1.414022440281E-015 1.229196178699E-015 1.218629185331E-014 + 6.150000E-01 1.277085499554E-014 3.244582222546E-015 9.083484919082E-016 7.896186534065E-016 7.828305627677E-015 + 6.160000E-01 8.154669901698E-015 2.071787441250E-015 5.800145808408E-016 5.042011258450E-016 4.998666753762E-015 + 6.170000E-01 5.175865848895E-015 1.314988097937E-015 3.681421439524E-016 3.200224435439E-016 3.172713163462E-015 + 6.180000E-01 3.265501228039E-015 8.296380497547E-016 2.322642545741E-016 2.019050943169E-016 2.001693829393E-015 + 6.190000E-01 7.925705800841E-016 5.202902839930E-016 1.456597066752E-016 1.266205894159E-016 0.000000000000E+000 + 6.200000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.210000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.220000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.230000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.240000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.250000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.260000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.270000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.280000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.290000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.300000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.310000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.320000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.330000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.340000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.350000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.360000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.370000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.380000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.390000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.400000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.410000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.420000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.430000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.440000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.450000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.460000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.470000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.480000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.490000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.500000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.510000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.520000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.530000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.540000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.550000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.560000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.570000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.580000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.590000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.600000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.610000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.620000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.630000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.640000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.650000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.660000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.670000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.680000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.690000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.700000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.710000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.720000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.730000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.740000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.750000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.760000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.770000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.780000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.790000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.800000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.810000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.820000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.830000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.840000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.850000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.860000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.870000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.880000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.890000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.900000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.910000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.920000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.930000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.940000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.950000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.960000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.970000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.980000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 6.990000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.000000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.010000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.020000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.030000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.040000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.050000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.060000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.070000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.080000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.090000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.100000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.110000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.120000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.130000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.140000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.150000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.160000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.170000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.180000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.190000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.200000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.210000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.220000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.230000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.240000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.250000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.260000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.270000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.280000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.290000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.300000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.310000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.320000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.330000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.340000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.350000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.360000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.370000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.380000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.390000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.400000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.410000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.420000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.430000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.440000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.450000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.460000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.470000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.480000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.490000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.500000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.510000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.520000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.530000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.540000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.550000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.560000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.570000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.580000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.590000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.600000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.610000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.620000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.630000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.640000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.650000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.660000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.670000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.680000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.690000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.700000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.710000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.720000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.730000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.740000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.750000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.760000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.770000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.780000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.790000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.800000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.810000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.820000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.830000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.840000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.850000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.860000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.870000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.880000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.890000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.900000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.910000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.920000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.930000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.940000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.950000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.960000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.970000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.980000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 7.990000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.000000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.010000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.020000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.030000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.040000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.050000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.060000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.070000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.080000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.090000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.100000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.110000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.120000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.130000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.140000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.150000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.160000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.170000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.180000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.190000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.200000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.210000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.220000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.230000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.240000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.250000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.260000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.270000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.280000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.290000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.300000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.310000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.320000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.330000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.340000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.350000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.360000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.370000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.380000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.390000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.400000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.410000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.420000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.430000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.440000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.450000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.460000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.470000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.480000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.490000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.500000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.510000E-01 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 8.520000E-01 3.542946117753E-014 1.401033694924E-014 4.694239096036E-015 5.112244488629E-015 1.161264064363E-014 + 8.530000E-01 5.611812261116E-014 2.219152593942E-014 7.435390672115E-015 8.097485919799E-015 1.839372007983E-014 + 8.540000E-01 8.835516327407E-014 3.493944213466E-014 1.170664887336E-014 1.274908456063E-014 2.895998770542E-014 + 8.550000E-01 1.382773181569E-013 5.468081521499E-014 1.832110259128E-014 1.995253199330E-014 4.532286835735E-014 + 8.560000E-01 2.151097899455E-013 8.506368818634E-014 2.850104834624E-014 3.103896592129E-014 7.050608749160E-014 + 8.570000E-01 3.326286233963E-013 1.315357032779E-013 4.407174810206E-014 4.799618143209E-014 1.090249905843E-013 + 8.580000E-01 5.112687810340E-013 2.021777259896E-013 6.774073950734E-014 7.377281282806E-014 1.675775027089E-013 + 8.590000E-01 7.811404815241E-013 3.088966353737E-013 1.034974867242E-013 1.127135719481E-013 2.560327874781E-013 + 8.600000E-01 1.186312835871E-012 4.691192585310E-013 1.571809423341E-013 1.711773494545E-013 3.888352855513E-013 + 8.610000E-01 1.790851305724E-012 7.081798420090E-013 2.372794825298E-013 2.584083814249E-013 5.869835997600E-013 + 8.620000E-01 2.687262182228E-012 1.062659362932E-012 3.560497613527E-013 3.877547336032E-013 8.807983243397E-013 + 8.630000E-01 4.008212765475E-012 1.585020193425E-012 5.310695800494E-013 5.783594482817E-013 1.313763543720E-012 + 8.640000E-01 5.942671273851E-012 2.349988516845E-012 7.873763501177E-013 8.574894299196E-013 1.947816976969E-012 + 8.650000E-01 8.757958077072E-012 3.463274336356E-012 1.160388779294E-012 1.263717296936E-012 2.870577664486E-012 + 8.660000E-01 1.282963292019E-011 5.073390172270E-012 1.699866789957E-012 1.851233916845E-012 4.205142041120E-012 + 8.670000E-01 1.868167503086E-011 7.387540009342E-012 2.475235196772E-012 2.695646138571E-012 6.123253686172E-012 + 8.680000E-01 2.704005744551E-011 1.069280489590E-011 3.582682056149E-012 3.901707224824E-012 8.862863268632E-012 + 8.690000E-01 3.890358471732E-011 1.538415522866E-011 5.154544333624E-012 5.613538279977E-012 1.275134687506E-011 + 8.700000E-01 5.563676184880E-011 2.200117513389E-011 7.371612606210E-012 8.028028642646E-012 1.823594546606E-011 + 8.710000E-01 7.909049327996E-011 3.127579205287E-011 1.047912311788E-011 1.141225197717E-011 2.592332613204E-011 + 8.720000E-01 1.117575666326E-010 4.419376172004E-011 1.480735865374E-011 1.612590158279E-011 3.663054467602E-011 + 8.730000E-01 1.569711369575E-010 6.207315739460E-011 2.079794678115E-011 2.264993040012E-011 5.145010238160E-011 + 8.740000E-01 2.191557576169E-010 8.666363829785E-011 2.903712027602E-011 3.162277316085E-011 7.183222588214E-011 + 8.750000E-01 3.041418475495E-010 1.202708035321E-010 4.029738257530E-011 4.388572200140E-011 9.968793944068E-011 + 8.760000E-01 4.195557609406E-010 1.659104424512E-010 5.558919019699E-011 6.053921101972E-011 1.375169172727E-010 + 8.770000E-01 5.752987253873E-010 2.274979274665E-010 7.622440982325E-011 8.301192398720E-011 1.885644641104E-010 + 8.780000E-01 7.841286983205E-010 3.100783051706E-010 1.038934115745E-010 1.131447525064E-010 2.570122290691E-010 + 8.790000E-01 1.062359485639E-009 4.201027579966E-010 1.407576989822E-010 1.532916743550E-010 3.482073543047E-010 + 8.800000E-01 1.430691065823E-009 5.657569501834E-010 1.895599230788E-010 2.064395639419E-010 4.689346286189E-010 + 8.810000E-01 1.915183733068E-009 7.573462459821E-010 2.537529518389E-010 2.763487549254E-010 6.277357803212E-010 + 8.820000E-01 2.548386158451E-009 1.007741793694E-009 3.376493330467E-010 3.677158122208E-010 8.352792194892E-010 + 8.830000E-01 3.370623503464E-009 1.332889901314E-009 4.465919633577E-010 4.863593985379E-010 1.104782240254E-009 + 8.840000E-01 4.431446046835E-009 1.752384886053E-009 5.871460246260E-010 6.394293019607E-010 1.452485834195E-009 + 8.850000E-01 5.791231174330E-009 2.290102570195E-009 7.673112401146E-010 8.356375928212E-010 1.898179771199E-009 + 8.860000E-01 7.522921859291E-009 2.974887751279E-009 9.967522150945E-010 1.085509475316E-009 2.465772417602E-009 + 8.870000E-01 9.713872844795E-009 3.841284262147E-009 1.287043047408E-009 1.401649679774E-009 3.183895855465E-009 + 8.880000E-01 1.246776166549E-008 4.930290671399E-009 1.651920528990E-009 1.799018210877E-009 4.086532254223E-009 + 8.890000E-01 1.590650561711E-008 6.290118335810E-009 2.107538135424E-009 2.295206954093E-009 5.213642191785E-009 + 8.900000E-01 2.017210818704E-008 7.976921558607E-009 2.672710669423E-009 2.910706103784E-009 6.611769855226E-009 + 8.910000E-01 2.542833991560E-008 1.005546227452E-008 3.369136967141E-009 3.669146700739E-009 8.334593973198E-009 + 8.920000E-01 3.186214002343E-008 1.259966431369E-008 4.221585607297E-009 4.597502878029E-009 1.044338722441E-008 + 8.930000E-01 3.968460752140E-008 1.569300532929E-008 5.258026228633E-009 5.726234871823E-009 1.300734109165E-008 + 8.940000E-01 4.913143525739E-008 1.942868843832E-008 6.509687039099E-009 7.089351651566E-009 1.610370812841E-008 + 8.950000E-01 6.046262898992E-008 2.390953113119E-008 8.011017594408E-009 8.724370384096E-009 1.981770988022E-008 + 8.960000E-01 7.396134779139E-008 2.924750671721E-008 9.799535156861E-009 1.067214911126E-008 2.424215680606E-008 + 8.970000E-01 8.993170360409E-008 3.556287417409E-008 1.191553314673E-008 1.297656923991E-008 2.947672704337E-008 + 8.980000E-01 1.086953682668E-007 4.298283641992E-008 1.440163158902E-008 1.568404595761E-008 3.562685430029E-008 + 8.990000E-01 1.305868572665E-007 5.163967530518E-008 1.730215223249E-008 1.884284770809E-008 4.280218202071E-008 + 9.000000E-01 1.559473919603E-007 6.166832447072E-008 2.066230532259E-008 2.250221054931E-008 5.111455161771E-008 + 9.010000E-01 1.851172866631E-007 7.320335887365E-008 2.452718092584E-008 2.671123965875E-008 6.067550720489E-008 + 9.020000E-01 2.184268637264E-007 8.637540221786E-008 2.894054522001E-008 3.151759843759E-008 7.159331785091E-008 + 9.030000E-01 2.561859676851E-007 1.013069803955E-007 3.394345116730E-008 3.696599546913E-008 8.396954065319E-008 + 9.040000E-01 2.986722269269E-007 1.181078796445E-007 3.957268323995E-008 4.309649075279E-008 9.789517328970E-008 + 9.050000E-01 3.461182954118E-007 1.368701013746E-007 4.585906700737E-008 4.994265476594E-008 1.134464722639E-007 + 9.060000E-01 3.986983940566E-007 1.576625400500E-007 5.282568593209E-008 5.752962647182E-008 1.306805416027E-007 + 9.070000E-01 4.565145569646E-007 1.805255443558E-007 6.048605905900E-008 6.587212873848E-008 1.496308248113E-007 + 9.080000E-01 5.195830665020E-007 2.054655530417E-007 6.884234372604E-008 7.497251100715E-008 1.703026587271E-007 + 9.090000E-01 5.878216276694E-007 2.324500231158E-007 7.788363622790E-008 8.481889863614E-008 1.926690696896E-007 + 9.100000E-01 6.610378805277E-007 2.614028871621E-007 8.758444976584E-008 9.538353531739E-008 2.166670082824E-007 + 9.110000E-01 7.389198741777E-007 2.922007863411E-007 9.790345229418E-008 1.066214085327E-007 2.421942270097E-007 + 9.120000E-01 8.210291222083E-007 3.246703242151E-007 1.087825463995E-007 1.184692474995E-007 2.691070040943E-007 + 9.130000E-01 9.067968240385E-007 3.585865725029E-007 1.201463686460E-007 1.308449779343E-007 2.972189049553E-007 + 9.140000E-01 9.955237671274E-007 3.936730324105E-007 1.319022766185E-007 1.436477079427E-007 3.263007501558E-007 + 9.150000E-01 1.086384321476E-006 4.296032142284E-007 1.439408781759E-007 1.567583044001E-007 3.560819246716E-007 + 9.160000E-01 1.178434802150E-006 4.660039442343E-007 1.561371394462E-007 1.700405996103E-007 3.862531188589E-007 + 9.170000E-01 1.270626311929E-006 5.024604432307E-007 1.683520864182E-007 1.833432444179E-007 4.164705378621E-007 + 9.180000E-01 1.361821991031E-006 5.385231478294E-007 1.804350904494E-007 1.965021972323E-007 4.463615555199E-007 + 9.190000E-01 1.450818402489E-006 5.737161671519E-007 1.922267017296E-007 2.093438098018E-007 4.755317238061E-007 + 9.200000E-01 1.536370580157E-006 6.075471878907E-007 2.035619680253E-007 2.216884414793E-007 5.035729827616E-007 + 9.210000E-01 1.617220072395E-006 6.395185639935E-007 2.142741503375E-007 2.333545057480E-007 5.300728523157E-007 + 9.220000E-01 1.692125139650E-006 6.691392580875E-007 2.241987239413E-007 2.441628275378E-007 5.546243300835E-007 + 9.230000E-01 1.759892119316E-006 6.959372444973E-007 2.331775340839E-007 2.539411689743E-007 5.768361717600E-007 + 9.240000E-01 1.819406866329E-006 7.194719422148E-007 2.410629617177E-007 2.625287660560E-007 5.963431963405E-007 + 9.250000E-01 1.869665120948E-006 7.393462236260E-007 2.477219470900E-007 2.697807105294E-007 6.128162397023E-007 + 9.260000E-01 1.909800651450E-006 7.552175433492E-007 2.530397185198E-007 2.755720107012E-007 6.259713788794E-007 + 9.270000E-01 1.939110071721E-006 7.668077521793E-007 2.569230806130E-007 2.798011724572E-007 6.355780664713E-007 + 9.280000E-01 1.957073340956E-006 7.739112035535E-007 2.593031303776E-007 2.823931572374E-007 6.414658497871E-007 + 9.290000E-01 1.963369110890E-006 7.764008225092E-007 2.601372906607E-007 2.833015965441E-007 6.435294011761E-007 + 9.300000E-01 1.957884287771E-006 7.742318868989E-007 2.594105770652E-007 2.825101716726E-007 6.417316521346E-007 + 9.310000E-01 1.940717411522E-006 7.674433636579E-007 2.571360456733E-007 2.800331013031E-007 6.361049008877E-007 + 9.320000E-01 1.912175711029E-006 7.561567443383E-007 2.533544028859E-007 2.759147165975E-007 6.267498472074E-007 + 9.330000E-01 1.872765958508E-006 7.405724285302E-007 2.481327936687E-007 2.702281415431E-007 6.138325947664E-007 + 9.340000E-01 1.823179503333E-006 7.209638055921E-007 2.415628186032E-007 2.630731334296E-007 5.975797457078E-007 + 9.350000E-01 1.764272102847E-006 6.976692788854E-007 2.337578615642E-007 2.545731725647E-007 5.782717898329E-007 + 9.360000E-01 1.697039372140E-006 6.710825575546E-007 2.248498369279E-007 2.448719198335E-007 5.562350578237E-007 + 9.370000E-01 1.622588836197E-006 6.416416047447E-007 2.149854866125E-007 2.341291840030E-007 5.318325608370E-007 + 9.380000E-01 1.542109678838E-006 6.098166750246E-007 2.043223719520E-007 2.225165566870E-007 5.054540751741E-007 + 9.390000E-01 1.456841338862E-006 5.760978959503E-007 1.930247128326E-007 2.102128809717E-007 4.775058491071E-007 + 9.400000E-01 1.368042104009E-006 5.409828487615E-007 1.812592265370E-007 1.973997197244E-007 4.484003089859E-007 + 9.410000E-01 1.276958799801E-006 5.049645820427E-007 1.691911116576E-007 1.842569818880E-007 4.185461242131E-007 + 9.420000E-01 1.184798568504E-006 4.685204519067E-007 1.569803089392E-007 1.709588503652E-007 3.883389572926E-007 + 9.430000E-01 1.092703591058E-006 4.321021259580E-007 1.447781520532E-007 1.576701345555E-007 3.581531784910E-007 + 9.440000E-01 1.001729431734E-006 3.961270198335E-007 1.327244983640E-007 1.445431456273E-007 3.283347679093E-007 + 9.450000E-01 9.128274922740E-007 3.609713588135E-007 1.209454041849E-007 1.317151647626E-007 2.991955645130E-007 + 9.460000E-01 8.268318608502E-007 3.269649773342E-007 1.095513823257E-007 1.193065455462E-007 2.710089556441E-007 + 9.470000E-01 7.444506422647E-007 2.943878905734E-007 9.863625338465E-008 1.074194629691E-007 2.440070353376E-007 + 9.480000E-01 6.662616694339E-007 2.634685985868E-007 8.827657754023E-008 9.613729462271E-008 2.183791986841E-007 + 9.490000E-01 5.927123308754E-007 2.343840180894E-007 7.853163169365E-008 8.552459580679E-008 1.942720852856E-007 + 9.500000E-01 5.241231111360E-007 2.072608824927E-007 6.944387855921E-008 7.562761039017E-008 1.717907396939E-007 + 9.510000E-01 4.606943352360E-007 1.821784089495E-007 6.103986027195E-008 6.647524399119E-008 1.510008220233E-007 + 9.520000E-01 4.025155363951E-007 1.591720027561E-007 5.333143956776E-008 5.808041568039E-008 1.319316783908E-007 + 9.530000E-01 3.495768285108E-007 1.382377545213E-007 4.631730658394E-008 5.044169895646E-008 1.145800684491E-007 + 9.540000E-01 3.017816591827E-007 1.193374832618E-007 3.998466857578E-008 4.354516192599E-008 9.891434541909E-008 + 9.550000E-01 2.589603419997E-007 1.024040876525E-007 3.431104288170E-008 3.736631992588E-008 8.487889153958E-008 + 9.560000E-01 2.208838136663E-007 8.734698618731E-008 2.926607967868E-008 3.187212058871E-008 7.239862721165E-008 + 9.570000E-01 1.872771269214E-007 7.405745286122E-008 2.481334973125E-008 2.702289078439E-008 6.138343354453E-008 + 9.580000E-01 1.578322683551E-007 6.241368588806E-008 2.091204269284E-008 2.277418614930E-008 5.173235362494E-008 + 9.590000E-01 1.322199755080E-007 5.228548069088E-008 1.751853281641E-008 1.907849621788E-008 4.333746578277E-008 + 9.600000E-01 1.101003147661E-007 4.353841285818E-008 1.458778047657E-008 1.588677074537E-008 3.608735068600E-008 + 9.610000E-01 9.113186598273E-008 3.603747013913E-008 1.207454908917E-008 1.314974498975E-008 2.987010176469E-008 + 9.620000E-01 7.497943769021E-008 2.965010337133E-008 9.934427341149E-009 1.081905296757E-008 2.457585401017E-008 + 9.630000E-01 6.132030543722E-008 2.424869338827E-008 8.124655741218E-009 8.848127606053E-009 2.009882870168E-008 + 9.640000E-01 4.984902332754E-008 1.971245370935E-008 6.604764126409E-009 7.192895017308E-009 1.633891047448E-008 + 9.650000E-01 4.028090433036E-008 1.592880680461E-008 5.337032787030E-009 5.812276684877E-009 1.320278805385E-008 + 9.660000E-01 3.235429824865E-008 1.279428490172E-008 4.286794286895E-009 4.668518159966E-009 1.060470090007E-008 + 9.670000E-01 2.583181793434E-008 1.021501488431E-008 3.422595931151E-009 3.727365996462E-009 8.466841122422E-009 + 9.680000E-01 2.050067551022E-008 8.106851248624E-009 2.716244314104E-009 2.958116265589E-009 6.719463681904E-009 + 9.690000E-01 1.617229244487E-008 6.395221910345E-009 2.142753655972E-009 2.333558292223E-009 5.300758586335E-009 + 9.700000E-01 1.268134198864E-008 5.014749542451E-009 1.680218930087E-009 1.829836484529E-009 4.156537031571E-009 + 9.710000E-01 9.884371443242E-009 3.908706761227E-009 1.309633320025E-009 1.426251536287E-009 3.239779825704E-009 + 9.720000E-01 7.658136693221E-009 3.028357528152E-009 1.014667552746E-009 1.105020110436E-009 2.510091501887E-009 + 9.730000E-01 5.897763925057E-009 2.332230214370E-009 7.814263349214E-010 8.510095869093E-010 1.933097788856E-009 + 9.740000E-01 4.514834857407E-009 1.785360418141E-009 5.981946548266E-010 6.514617736125E-010 1.479818010827E-009 + 9.750000E-01 3.435473225441E-009 1.358534278219E-009 4.551842504023E-010 4.957167983614E-010 1.126037898458E-009 + 9.760000E-01 2.598492579833E-009 1.027556033695E-009 3.442882012201E-010 3.749458481298E-010 8.517024967873E-010 + 9.770000E-01 1.953649307965E-009 7.725571932374E-010 2.588494619051E-010 2.818990911917E-010 6.403435616304E-010 + 9.780000E-01 1.460030568800E-009 5.773590550127E-010 1.934472709908E-010 2.106730664397E-010 4.785511763565E-010 + 9.790000E-01 1.084594764430E-009 4.288955461923E-010 1.437037701767E-010 1.565000827720E-010 3.554953652885E-010 + 9.800000E-01 8.008722996002E-010 3.166994472336E-010 1.061118609983E-010 1.155607470069E-010 2.625002443614E-010 + 9.810000E-01 5.878266284379E-010 2.324520006353E-010 7.788429880651E-011 8.481962021503E-011 1.926707087811E-010 + 9.820000E-01 4.288697875198E-010 1.695936102554E-010 5.682325547082E-011 6.188316544250E-011 1.405697563511E-010 + 9.830000E-01 3.110225400014E-010 1.229917260777E-010 4.120904237599E-011 4.487856188370E-011 1.019432096641E-010 + 9.840000E-01 2.242066495868E-010 8.866097881732E-011 2.970634000918E-011 3.235158454487E-011 7.348774621542E-011 + 9.850000E-01 1.606554000978E-010 6.353007393495E-011 2.128609454006E-011 2.318154599086E-011 5.265768563189E-011 + 9.860000E-01 1.144280194797E-010 4.524977394691E-011 1.516118125624E-011 1.651123083692E-011 3.750583343962E-011 + 9.870000E-01 8.101392031549E-011 3.203639805616E-011 1.073396826902E-011 1.168979018788E-011 2.655376380243E-011 + 9.880000E-01 5.701342478104E-011 2.254556702993E-011 7.554014052458E-012 8.226672292707E-012 1.868717140594E-011 + 9.890000E-01 3.988272509975E-011 1.577134956418E-011 5.284275887844E-012 5.754821970367E-012 1.307227767736E-011 + 9.900000E-01 2.773209852063E-011 1.096646778331E-011 3.674374285242E-012 4.001564322693E-012 9.089692129387E-012 + 9.910000E-01 1.916773770512E-011 7.579750153626E-012 2.539636244172E-012 2.765781871518E-012 6.282569435801E-012 + 9.920000E-01 1.316889076400E-011 5.207547355204E-012 1.744816878983E-012 1.900186652354E-012 4.316339877462E-012 + 9.930000E-01 8.993272370554E-012 3.556327756619E-012 1.191566830543E-012 1.297671643402E-012 2.947706139989E-012 + 9.940000E-01 6.104871291335E-012 2.414129399110E-012 8.088670992894E-013 8.808938543133E-013 2.000980938622E-012 + 9.950000E-01 4.119319632588E-012 1.628956640491E-012 5.457907240381E-013 5.943914580884E-013 1.350180809970E-012 + 9.960000E-01 2.762896939187E-012 1.092568607805E-012 3.660710154541E-013 3.986683449469E-013 9.055889709806E-013 + 9.970000E-01 1.842018946434E-012 7.284137339009E-013 2.440589573368E-013 2.657915444910E-013 6.037547107057E-013 + 9.980000E-01 1.220713407376E-012 4.827227281298E-013 1.617388583260E-013 1.761411317486E-013 4.001106891715E-013 + 9.990000E-01 8.041249737790E-013 3.179856948850E-013 1.065428252238E-013 1.160300870728E-013 2.635663665973E-013 + 1.000000E+00 5.265305807739E-013 2.082128998168E-013 6.976285710761E-014 7.597499285039E-014 1.725798309991E-013 + 1.001000E+00 3.426998100764E-013 1.355182848407E-013 4.540613357352E-014 4.944938921138E-014 1.123260024508E-013 + 1.002000E+00 2.217146250255E-013 8.767552482989E-014 2.937615832604E-014 3.199200135038E-014 7.267094051914E-014 + 1.003000E+00 1.425821087091E-013 5.638311505607E-014 1.889146735097E-014 2.057368571802E-014 4.673384058406E-014 + 1.004000E+00 9.114354981715E-014 3.604209043116E-014 1.207609714298E-014 1.315143089227E-014 2.987393135074E-014 + 1.005000E+00 5.791313287359E-014 2.290135041228E-014 7.673221197097E-015 8.356494412058E-015 1.898206685216E-014 + 1.006000E+00 3.657786840711E-014 1.446446669625E-014 4.846397721545E-015 5.277952301704E-015 1.198905168761E-014 + 1.007000E+00 2.296412706059E-014 9.081006235229E-015 3.042640205958E-015 3.313576557471E-015 7.526904061934E-015 + 1.008000E+00 9.633651684263E-015 5.667032925574E-015 1.898770002045E-015 2.067848756644E-015 0.000000000000E+000 + 1.009000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.010000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.011000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.012000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.013000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.014000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.015000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.016000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.017000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.018000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.019000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.020000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.021000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.022000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.023000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.024000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.025000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.026000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.027000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.028000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.029000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.030000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.031000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.032000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.033000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.034000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.035000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.036000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.037000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.038000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.039000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.040000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.041000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.042000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.043000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.044000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.045000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.046000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.047000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.048000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.049000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.050000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.051000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.052000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.053000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.054000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.055000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.056000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.057000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.058000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.059000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.060000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.061000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.062000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.063000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.064000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.065000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.066000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.067000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.068000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.069000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.070000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.071000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.072000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.073000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.074000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.075000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.076000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.077000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.078000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.079000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.080000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.081000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.082000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.083000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.084000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.085000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.086000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.087000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.088000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.089000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.090000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.091000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.092000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.093000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.094000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.095000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.096000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.097000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.098000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.099000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.100000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.101000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.102000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.103000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.104000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.105000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.106000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.107000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.108000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.109000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.110000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.111000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.112000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.113000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.114000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.115000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.116000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.117000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.118000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.119000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.120000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.121000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.122000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.123000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.124000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.125000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.126000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.127000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.128000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.129000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.130000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.131000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.132000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.133000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.134000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.135000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.136000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.137000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.138000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.139000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.140000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.141000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.142000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.143000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.144000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.145000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.146000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.147000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.148000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.149000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.150000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.151000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.152000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.153000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.154000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.155000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.156000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.157000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.158000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.159000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.160000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.161000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.162000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.163000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.164000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.165000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.166000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.167000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.168000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.169000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.170000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.171000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.172000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.173000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.174000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.175000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.176000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.177000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.178000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.179000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.180000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.181000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.182000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.183000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.184000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.185000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.186000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.187000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.188000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.189000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.190000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.191000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.192000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.193000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.194000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.195000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.196000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.197000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.198000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.199000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.200000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.201000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.202000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.203000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.204000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.205000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.206000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.207000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.208000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.209000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.210000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.211000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.212000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.213000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.214000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.215000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.216000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.217000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.218000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.219000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.220000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.221000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.222000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.223000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.224000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.225000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.226000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.227000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.228000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.229000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.230000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.231000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.232000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.233000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.234000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.235000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.236000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.237000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.238000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.239000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.240000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.241000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.242000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.243000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.244000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.245000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.246000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.247000E+00 3.087145527429E-016 2.222901344672E-022 8.257611118286E-023 9.902790556737E-023 3.087141488488E-016 + 1.248000E+00 4.888937253031E-016 3.520282765170E-022 1.307711031389E-022 1.568248766754E-022 4.888930856789E-016 + 1.249000E+00 7.695946469497E-016 5.541471758804E-022 2.058540245920E-022 2.468667101896E-022 7.695936400817E-016 + 1.250000E+00 1.204203339170E-015 8.670874755063E-022 3.221047661620E-022 3.862783062726E-022 1.204201763699E-015 + 1.251000E+00 1.872957100418E-015 1.348624099525E-021 5.009854974139E-022 6.007977830134E-022 1.872954650011E-015 + 1.252000E+00 2.895649866465E-015 2.085014757055E-021 7.745391436697E-022 9.288520381846E-022 2.895646078059E-015 + 1.253000E+00 4.449943307718E-015 3.204184860918E-021 1.190287306091E-021 1.427430491182E-021 4.449937485815E-015 + 1.254000E+00 6.797561150516E-015 4.894588767428E-021 1.818236815693E-021 2.180487566008E-021 6.797552257203E-015 + 1.255000E+00 1.032148016406E-014 7.431989173119E-021 2.760827716175E-021 3.310872629491E-021 1.032146666037E-014 + 1.256000E+00 1.557833559695E-014 1.121719168680E-020 4.166950864052E-021 4.997140344324E-021 1.557831521567E-014 + 1.257000E+00 2.337170212766E-014 1.682881083034E-020 6.251549388515E-021 7.497057364748E-021 2.337167155024E-014 + 1.258000E+00 3.485377664878E-014 2.509648680022E-020 9.322817178913E-021 1.118021963000E-020 3.485373104926E-014 + 1.259000E+00 5.166537180103E-014 3.720168791172E-020 1.381964487336E-020 1.657295878784E-020 5.166530420674E-014 + 1.260000E+00 7.612713546853E-014 5.481539833334E-020 2.036276795709E-020 2.441968062507E-020 7.612703587068E-014 + 1.261000E+00 1.114986558046E-013 8.028468684585E-020 2.982407313376E-020 3.576597947783E-020 1.114985099299E-013 + 1.262000E+00 1.623267109328E-013 1.168834642885E-019 4.341974944439E-020 5.207034802374E-020 1.623264985593E-013 + 1.263000E+00 2.349094891732E-013 1.691467456651E-019 6.283445961172E-020 7.535308751738E-020 2.349091818389E-013 + 1.264000E+00 3.379102346459E-013 2.433125060995E-019 9.038548023739E-020 1.083931499485E-019 3.379097925547E-013 + 1.265000E+00 4.831615272674E-013 3.479008032222E-019 1.292378335923E-019 1.549861309449E-019 4.831608951426E-013 + 1.266000E+00 6.867102960038E-013 4.944662397105E-019 1.836838116292E-019 2.202794838811E-019 6.867093975743E-013 + 1.267000E+00 9.701636231704E-013 6.985670106369E-019 2.595029566980E-019 3.112042202307E-019 9.701623538962E-013 + 1.268000E+00 1.362406252529E-012 9.810015964031E-019 3.644214669684E-019 4.370258431977E-019 1.362404470080E-012 + 1.269000E+00 1.901772152270E-012 1.369372398217E-018 5.086930541335E-019 6.100409307961E-019 1.901769664163E-012 + 1.270000E+00 2.638764017707E-012 1.900043917955E-018 7.058263660572E-019 8.464494842837E-019 2.638760565388E-012 + 1.271000E+00 3.639425528668E-012 2.620570954505E-018 9.734870106602E-019 1.167436663968E-018 3.639420767174E-012 + 1.272000E+00 4.989480559873E-012 3.592679045161E-018 1.334604727234E-018 1.600500544349E-018 4.989474032089E-012 + 1.273000E+00 6.799360166573E-012 4.895884150226E-018 1.818718023166E-018 2.181064645354E-018 6.799351270906E-012 + 1.274000E+00 9.210240536676E-012 6.631840284762E-018 2.463589227718E-018 2.954414756334E-018 9.210228486831E-012 + 1.275000E+00 1.240121144235E-011 8.929501167286E-018 3.317121935999E-018 3.977998396003E-018 1.240119521773E-011 + 1.276000E+00 1.659768302021E-011 1.195117352786E-017 4.439609685636E-018 5.324121497217E-018 1.659766130530E-011 + 1.277000E+00 2.208111675927E-011 1.589952391292E-017 5.906338837461E-018 7.083069864477E-018 2.208108787033E-011 + 1.278000E+00 2.920013209934E-011 2.102557599942E-017 7.810559409544E-018 9.366671892843E-018 2.920009389654E-011 + 1.279000E+00 3.838299082437E-011 2.763769999112E-017 1.026682444894E-017 1.231230324900E-017 3.838294060755E-011 + 1.280000E+00 5.015139551786E-011 3.611154820637E-017 1.341468089361E-017 1.608731307057E-017 5.015132990432E-011 + 1.281000E+00 6.513545426690E-011 4.690083042385E-017 1.742267238684E-017 2.089382426880E-017 6.513536904957E-011 + 1.282000E+00 8.408956086044E-011 6.054874843079E-017 2.249258697147E-017 2.697382749891E-017 8.408945084528E-011 + 1.283000E+00 1.079088183013E-010 7.769982178448E-017 2.886385011167E-017 3.461444941188E-017 1.079086771232E-010 + 1.284000E+00 1.376454952926E-010 9.911173731699E-017 3.681792653475E-017 4.415323148358E-017 1.376453152097E-010 + 1.285000E+00 1.745248538959E-010 1.256667458521E-016 4.668255387197E-017 5.598320713167E-017 1.745246255634E-010 + 1.286000E+00 2.199595271460E-010 1.583820148166E-016 5.883558843584E-017 7.055751369453E-017 2.199592393709E-010 + 1.287000E+00 2.755614654706E-010 1.984182302687E-016 7.370820069295E-017 8.839322454408E-017 2.755611049509E-010 + 1.288000E+00 3.431503198894E-010 2.470856332263E-016 9.178711763295E-017 1.100740382061E-016 3.431498709426E-010 + 1.289000E+00 4.247569997119E-010 3.058465813903E-016 1.136155743948E-016 1.362514195811E-016 4.247564439984E-010 + 1.290000E+00 5.226210461186E-010 3.763136579889E-016 1.397926117423E-016 1.676437574540E-016 5.226203623686E-010 + 1.291000E+00 6.391804150316E-010 4.602423149274E-016 1.709703431490E-016 2.050330870957E-016 6.391795787859E-010 + 1.292000E+00 7.770522779296E-010 5.595170484006E-016 2.078488193287E-016 2.492589316442E-016 7.770512613048E-010 + 1.293000E+00 9.390035420128E-010 6.761301719165E-016 2.511681428602E-016 3.012088457110E-016 9.390023135057E-010 + 1.294000E+00 1.127909973907E-009 8.121523832908E-016 3.016975344443E-016 3.618053032880E-016 1.127908498252E-009 + 1.295000E+00 1.346703093365E-009 9.696945254173E-016 3.602211278345E-016 4.319886625756E-016 1.346701331461E-009 + 1.296000E+00 1.598304390162E-009 1.150860219099E-015 4.275203739294E-016 5.126960644085E-016 1.598302299086E-009 + 1.297000E+00 1.885546907830E-009 1.357689399355E-015 5.043530656979E-016 6.048362782784E-016 1.885544440951E-009 + 1.298000E+00 2.211084824234E-009 1.592093208857E-015 5.914291524595E-016 7.092606980469E-016 2.211081931451E-009 + 1.299000E+00 2.577292325824E-009 1.855781182255E-015 6.893836903931E-016 8.267309033330E-016 2.577288953928E-009 + 1.300000E+00 2.986153795772E-009 2.150182176072E-015 7.987474696540E-016 9.578834346161E-016 2.986149888959E-009 + 1.301000E+00 3.439148084433E-009 2.476361037563E-015 9.199160586088E-016 1.103192670094E-015 3.439143584963E-009 + 1.302000E+00 3.937130364343E-009 2.834933534324E-015 1.053118201973E-015 1.262932927724E-015 3.937125213358E-009 + 1.303000E+00 4.480215746432E-009 3.225982552062E-015 1.198384690043E-015 1.437141132211E-015 4.480209884923E-009 + 1.304000E+00 5.067669400679E-009 3.648978975897E-015 1.355518967766E-015 1.625581568469E-015 5.067662770600E-009 + 1.305000E+00 5.697808333804E-009 4.102710965311E-015 1.524070861870E-015 1.827714374355E-015 5.697800879308E-009 + 1.306000E+00 6.367920182030E-009 4.585225480830E-015 1.703314859254E-015 2.042669491424E-015 6.367911850820E-009 + 1.307000E+00 7.074204338096E-009 5.093785892475E-015 1.892234359419E-015 2.269227779944E-015 7.074195082848E-009 + 1.308000E+00 7.811740417933E-009 5.624849274181E-015 2.089513239824E-015 2.505810903797E-015 7.811730197760E-009 + 1.309000E+00 8.574488466774E-009 6.174066552197E-015 2.293535911014E-015 2.750481396591E-015 8.574477248690E-009 + 1.310000E+00 9.355324406111E-009 6.736308028700E-015 2.502396798100E-015 3.000954032161E-015 9.355312166452E-009 + 1.311000E+00 1.014611304934E-008 7.305715956757E-015 2.713919871260E-015 3.254619246157E-015 1.014609977508E-008 + 1.312000E+00 1.093781960194E-008 7.875784826115E-015 2.925688470216E-015 3.508578902518E-015 1.093780529189E-008 + 1.313000E+00 1.172065896699E-008 8.439468870733E-015 3.135085241027E-015 3.759694186937E-015 1.172064363274E-008 + 1.314000E+00 1.248428047088E-008 8.989315080685E-015 3.339341547206E-015 4.004644862261E-015 1.248426413758E-008 + 1.315000E+00 1.321798389318E-008 9.517618754588E-015 3.535595254187E-015 4.239998565454E-015 1.321796659997E-008 + 1.316000E+00 1.391096102252E-008 1.001659743212E-014 3.720955341592E-015 4.462288292696E-015 1.391094282268E-008 + 1.317000E+00 1.455255546551E-008 1.047857796961E-014 3.892571397875E-015 4.668095739571E-015 1.455253642627E-008 + 1.318000E+00 1.513253220105E-008 1.089619063278E-014 4.047705721708E-015 4.854137767353E-015 1.513251240302E-008 + 1.319000E+00 1.564134748330E-008 1.126256344062E-014 4.183805516632E-015 5.017352981128E-015 1.564132701957E-008 + 1.320000E+00 1.607040922023E-008 1.157150965113E-014 4.298572538071E-015 5.154985252721E-015 1.607038819516E-008 + 1.321000E+00 1.641231793804E-008 1.181770126789E-014 4.390027547384E-015 5.264661016040E-015 1.641229646565E-008 + 1.322000E+00 1.666107890480E-008 1.199682177990E-014 4.456567051489E-015 5.344457311053E-015 1.666105710696E-008 + 1.323000E+00 1.681227692266E-008 1.210569202078E-014 4.497010056920E-015 5.392957852739E-015 1.681225492700E-008 + 1.324000E+00 1.686320666902E-008 1.214236402106E-014 4.510632933978E-015 5.409294841288E-015 1.686318460673E-008 + 1.325000E+00 1.681295321084E-008 1.210617898257E-014 4.497190952986E-015 5.393174789069E-015 1.681293121430E-008 + 1.326000E+00 1.666241934399E-008 1.199778696409E-014 4.456925597123E-015 5.344887290410E-015 1.666239754439E-008 + 1.327000E+00 1.641429861618E-008 1.181912745660E-014 4.390557346504E-015 5.265296368038E-015 1.641427714120E-008 + 1.328000E+00 1.607299515994E-008 1.157337165886E-014 4.299264234795E-015 5.155814757487E-015 1.607297413149E-008 + 1.329000E+00 1.564449366913E-008 1.126482885398E-014 4.184647070063E-015 5.018362198836E-015 1.564447320129E-008 + 1.330000E+00 1.513618488246E-008 1.089882074864E-014 4.048682754452E-015 4.855309456173E-015 1.513616507965E-008 + 1.331000E+00 1.455665368275E-008 1.048152889386E-014 3.893667604190E-015 4.669410345138E-015 1.455663463814E-008 + 1.332000E+00 1.391543829503E-008 1.001982129540E-014 3.722152939014E-015 4.463724489711E-015 1.391542008933E-008 + 1.333000E+00 1.322277000533E-008 9.521064998063E-015 3.536875461179E-015 4.241533830500E-015 1.322275270585E-008 + 1.334000E+00 1.248930328834E-008 8.992931763989E-015 3.340685069011E-015 4.006256056449E-015 1.248928694847E-008 + 1.335000E+00 1.172584621877E-008 8.443203955087E-015 3.136472746332E-015 3.761358127541E-015 1.172583087774E-008 + 1.336000E+00 1.094310056770E-008 7.879587389285E-015 2.927101042483E-015 3.510272904222E-015 1.094308625074E-008 + 1.337000E+00 1.015142009879E-008 7.309537301505E-015 2.715339420488E-015 3.256321614855E-015 1.015140681759E-008 + 1.338000E+00 9.360594346560E-009 6.740102653088E-015 2.503806421276E-015 3.002644497221E-015 9.360582100006E-009 + 1.339000E+00 8.579663665550E-009 6.177792957777E-015 2.294920192337E-015 2.752141470893E-015 8.579652440695E-009 + 1.340000E+00 7.816769677810E-009 5.628470596352E-015 2.090858484871E-015 2.507424164551E-015 7.816759451057E-009 + 1.341000E+00 7.079043515558E-009 5.097270345667E-015 1.893528760517E-015 2.270780067015E-015 7.079034253979E-009 + 1.342000E+00 6.372532549274E-009 4.588546619162E-015 1.704548592315E-015 2.044149023451E-015 6.372524212030E-009 + 1.343000E+00 5.702164695551E-009 4.105847766702E-015 1.525236117634E-015 1.829111786223E-015 5.702157235355E-009 + 1.344000E+00 5.071747985565E-009 3.651915763860E-015 1.356609922747E-015 1.626889876469E-015 5.071741350149E-009 + 1.345000E+00 4.484001899724E-009 3.228708774448E-015 1.199397424339E-015 1.438355635471E-015 4.483996033262E-009 + 1.346000E+00 3.940616073784E-009 2.837443421899E-015 1.054050572435E-015 1.264051056112E-015 3.940610918239E-009 + 1.347000E+00 3.442331374067E-009 2.478653167540E-015 9.207675367022E-016 1.104213789774E-015 3.442326870433E-009 + 1.348000E+00 2.989038023794E-009 2.152258966522E-015 7.995189536406E-016 9.588086228125E-016 2.989034113208E-009 + 1.349000E+00 2.579885421878E-009 1.857648342924E-015 6.900773013233E-016 8.275627036771E-016 2.579882046590E-009 + 1.350000E+00 2.213398499496E-009 1.593759172384E-015 5.920480228820E-016 7.100028671910E-016 2.213395603686E-009 + 1.351000E+00 1.887595867890E-009 1.359164754511E-015 5.049011291184E-016 6.054935334079E-016 1.887593398330E-009 + 1.352000E+00 1.600105576515E-009 1.152157164620E-015 4.280021619215E-016 5.132738399310E-016 1.600103483082E-009 + 1.353000E+00 1.348274974552E-009 9.708263595898E-016 3.606415804322E-016 4.324928827373E-016 1.348273210591E-009 + 1.354000E+00 1.129271902346E-009 8.131330408373E-016 3.020618281040E-016 3.622421758606E-016 1.129270424909E-009 + 1.355000E+00 9.401751875909E-010 6.769738161528E-016 2.514815389559E-016 3.015846803020E-016 9.401739575509E-010 + 1.356000E+00 7.780531447363E-010 5.602377232604E-016 2.081165348866E-016 2.495799846776E-016 7.780521268021E-010 + 1.357000E+00 6.400294434089E-010 4.608536584176E-016 1.711974444018E-016 2.053054341595E-016 6.400286060523E-010 + 1.358000E+00 5.233362985708E-010 3.768286760285E-016 1.399839301155E-016 1.678731925476E-016 5.233356138850E-010 + 1.359000E+00 4.253554262836E-010 3.062774788711E-016 1.137756437490E-016 1.364433798547E-016 4.253548697871E-010 + 1.360000E+00 3.436475963777E-010 2.474436975174E-016 9.192013098857E-017 1.102335520635E-016 3.436471467803E-010 + 1.361000E+00 2.759718962891E-010 1.987137612731E-016 7.381798424738E-017 8.852488048312E-017 2.759715352325E-010 + 1.362000E+00 2.202960037444E-010 1.586242950319E-016 5.892559044175E-017 7.066544696984E-017 2.202957155291E-010 + 1.363000E+00 1.747988592936E-010 1.258640436346E-016 4.675584584988E-017 5.607110120857E-017 1.747986306026E-010 + 1.364000E+00 1.378671454067E-010 9.927133664014E-017 3.687721432764E-017 4.422433129527E-017 1.378669650338E-010 + 1.365000E+00 1.080869312508E-010 7.782807214113E-017 2.891149242263E-017 3.467158359032E-017 1.080867898397E-010 + 1.366000E+00 8.423174619826E-011 6.065112908496E-017 2.253061923189E-017 2.701943699830E-017 8.423163599708E-011 + 1.367000E+00 6.524821504875E-011 4.698202390546E-017 1.745283405812E-017 2.092999510673E-017 6.524812968389E-011 + 1.368000E+00 5.024023716720E-011 3.617551869950E-017 1.343844458679E-017 1.611581124917E-017 5.024017143743E-011 + 1.369000E+00 3.845253183168E-011 2.768777304316E-017 1.028542553496E-017 1.233461026447E-017 3.845248152387E-011 + 1.370000E+00 2.925421264147E-011 2.106451673245E-017 7.825025073115E-018 9.384019577851E-018 2.925417436791E-011 + 1.371000E+00 2.212290229920E-011 1.592961162083E-017 5.917515788338E-018 7.096473620359E-018 2.212287335560E-011 + 1.372000E+00 1.662976081961E-011 1.197427117026E-017 4.448189974148E-018 5.334411252793E-018 1.662973906274E-011 + 1.373000E+00 1.242567867174E-011 8.947118813303E-018 3.323666521073E-018 3.985846871106E-018 1.242566241511E-011 + 1.374000E+00 9.228783294049E-012 6.645192010469E-018 2.468549113091E-018 2.960362809025E-018 9.228771219945E-012 + 1.375000E+00 6.813323216772E-012 4.905938254507E-018 1.822452911513E-018 2.185543642552E-018 6.813314302837E-012 + 1.376000E+00 4.999927990425E-012 3.600201725000E-018 1.337399244626E-018 1.603851818712E-018 4.999921448972E-012 + 1.377000E+00 3.647192796109E-012 2.626163780980E-018 9.755646281035E-019 1.169928209053E-018 3.647188024452E-012 + 1.378000E+00 2.644502044917E-012 1.904175588551E-018 7.073611948129E-019 8.482900998673E-019 2.644498585090E-012 + 1.379000E+00 1.905984247692E-012 1.372405320538E-018 5.098197210069E-019 6.113920656358E-019 1.905981754075E-012 + 1.380000E+00 1.365478671381E-012 9.832138937943E-019 3.652432889345E-019 4.380113983041E-019 1.365476884912E-012 + 1.381000E+00 9.723905930663E-013 7.001705419029E-019 2.600986348482E-019 3.119185764623E-019 9.723893208785E-013 + 1.382000E+00 6.883142975949E-013 4.956212022032E-019 1.841128559115E-019 2.207940074651E-019 6.883133970669E-013 + 1.383000E+00 4.843095654632E-013 3.487274489460E-019 1.295449150980E-019 1.553543928783E-019 4.843089318364E-013 + 1.384000E+00 3.387267668443E-013 2.439004506929E-019 9.060388929197E-020 1.086550730510E-019 3.387263236848E-013 + 1.385000E+00 2.567706206792E-013 8.901432466592E-015 3.793554714529E-015 2.439969600484E-015 2.416356638976E-013 + 1.386000E+00 1.965367238389E-013 1.413768516123E-014 6.025115223354E-015 3.875251546200E-015 1.724986719081E-013 + 1.387000E+00 1.651506895069E-013 2.231976227168E-014 9.512110272557E-015 6.118005816766E-015 1.272008111459E-013 + 1.388000E+00 1.600750506109E-013 3.502613248130E-014 1.492724329385E-014 9.600900166880E-015 1.005207746689E-013 + 1.389000E+00 1.824439672048E-013 5.463683343897E-014 2.328482594417E-014 1.497631783524E-014 8.954598998638E-014 + 1.390000E+00 2.375145923414E-013 8.471675026896E-014 3.610412167104E-014 2.322141661984E-014 9.347230378154E-014 + 1.391000E+00 3.356437149696E-013 1.305699877141E-013 5.564560502577E-014 3.579008584534E-014 1.136380363843E-013 + 1.392000E+00 4.939312646179E-013 2.000357845146E-013 8.525016012704E-014 5.483111163953E-014 1.538142083368E-013 + 1.393000E+00 7.387406666862E-013 3.046226952011E-013 1.298224400854E-013 8.349906351662E-014 2.207964678831E-013 + 1.394000E+00 1.109394068509E-012 4.611126542131E-013 1.965144783152E-013 1.263939787688E-013 3.253729572114E-013 + 1.395000E+00 1.663453845409E-012 6.938123885421E-013 2.956851842675E-013 1.901784901218E-013 4.837777824772E-013 + 1.396000E+00 2.484147024723E-012 1.037689131312E-012 4.422367014996E-013 2.844373424244E-013 7.197838494874E-013 + 1.397000E+00 3.690675225038E-012 1.542704336987E-012 6.574613311787E-013 4.228652959054E-013 1.067644260967E-012 + 1.398000E+00 5.452385935759E-012 2.279755894392E-012 9.715739494502E-013 6.248959231849E-013 1.576160168732E-012 + 1.399000E+00 8.008074427558E-012 3.348761424758E-012 1.427156903986E-012 9.179172943816E-013 2.314238804433E-012 + 1.400000E+00 1.169204631200E-011 4.889565670579E-012 2.083808465576E-012 1.340261763379E-012 3.378410412470E-012 + 1.401000E+00 1.696901080534E-011 7.096538653680E-012 3.024364191660E-012 1.945207417962E-012 4.902900542037E-012 + 1.402000E+00 2.448040240534E-011 1.023795169134E-011 4.363154491386E-012 2.806289171934E-012 7.073007050681E-012 + 1.403000E+00 3.510522989610E-011 1.468147849697E-011 6.256872545891E-012 4.024288782810E-012 1.014259007042E-011 + 1.404000E+00 5.004016730510E-011 2.092746984721E-011 8.918755124771E-012 5.736355654622E-012 1.445758667850E-011 + 1.405000E+00 7.090157762171E-011 2.965199173782E-011 1.263692435312E-011 8.127803876670E-012 2.048485765410E-011 + 1.406000E+00 9.985809080436E-011 4.176199433291E-011 1.779789931406E-011 1.144723439157E-011 2.885096276581E-011 + 1.407000E+00 1.397979594614E-010 5.846538364979E-011 2.491645881806E-011 1.602574210030E-011 4.039037489320E-011 + 1.408000E+00 1.945398695449E-010 8.135918542102E-011 3.467321459793E-011 2.230108215083E-011 5.620638737511E-011 + 1.409000E+00 2.690956159453E-010 1.125393995540E-010 4.796142848474E-011 3.084778176078E-011 7.774700614573E-011 + 1.410000E+00 3.699941338915E-010 1.547365144123E-010 6.594476514695E-011 4.241428556437E-011 1.068985687678E-010 + 1.411000E+00 5.056770792181E-010 2.114809437928E-010 9.012779712164E-011 5.796830296537E-011 1.461000353383E-010 + 1.412000E+00 6.869765509901E-010 2.873028169395E-010 1.224411502360E-010 7.875157188121E-011 1.984810119334E-010 + 1.413000E+00 9.276855070446E-010 3.879705339789E-010 1.653431698658E-010 1.063452483418E-010 2.680265548581E-010 + 1.414000E+00 1.245230772237E-009 5.207722270007E-010 2.219398724884E-010 1.427470568057E-010 3.597716159418E-010 + 1.415000E+00 1.661457097291E-009 6.948436639915E-010 2.961246899997E-010 1.904611707650E-010 4.800275725346E-010 + 1.416000E+00 2.203528298258E-009 9.215451174481E-010 3.927390815318E-010 2.526015148888E-010 6.366425843898E-010 + 1.417000E+00 2.904947896824E-009 1.214888209848E-009 5.177544441378E-010 3.330087661497E-010 8.392964766883E-010 + 1.418000E+00 3.806696707977E-009 1.592011668078E-009 6.784748672303E-010 4.363807612145E-010 1.099829411454E-009 + 1.419000E+00 4.958478333955E-009 2.073702205706E-009 8.837591193633E-010 5.684152736744E-010 1.432601735211E-009 + 1.420000E+00 6.420055426487E-009 2.684953365779E-009 1.144258812823E-009 7.359631965016E-010 1.854880051383E-009 + 1.421000E+00 8.262649857306E-009 3.455551090903E-009 1.472667958715E-009 9.471890506337E-010 2.387241757055E-009 + 1.422000E+00 1.057036867999E-008 4.420670079606E-009 1.883977118886E-009 1.211734450149E-009 3.053987031349E-009 + 1.423000E+00 1.344160519741E-008 5.621459731525E-009 2.395723120880E-009 1.540878713676E-009 3.883543631332E-009 + 1.424000E+00 1.699035094757E-008 7.105592837451E-009 3.028222895700E-009 1.947689263926E-009 4.908845950493E-009 + 1.425000E+00 2.134734054009E-008 8.927744365283E-009 3.804777524233E-009 2.447152866074E-009 6.167665784502E-009 + 1.426000E+00 2.666093775341E-008 1.114996203771E-008 4.751830168065E-009 3.056277205535E-009 7.702868342103E-009 + 1.427000E+00 3.309765905641E-008 1.384188527591E-008 5.899059377766E-009 3.794150901911E-009 9.562563500824E-009 + 1.428000E+00 4.084222082839E-008 1.708076494755E-008 7.279387509015E-009 4.681948922064E-009 1.180011944977E-008 + 1.429000E+00 5.009699022303E-008 2.095123371057E-008 8.928882849051E-009 5.742869629930E-009 1.447400403348E-008 + 1.430000E+00 6.108071813173E-008 2.554477612144E-008 1.088653379032E-008 7.001989539766E-009 1.764741868020E-008 + 1.431000E+00 7.402643731790E-008 3.095884960654E-008 1.319387421094E-008 8.486022368763E-009 2.138769113166E-008 + 1.432000E+00 8.917842068586E-008 3.729561236929E-008 1.589444134114E-008 1.022297034816E-008 2.576539662727E-008 + 1.433000E+00 1.067881147752E-007 4.466022272284E-008 1.903305098218E-008 1.224165805932E-008 3.085318301084E-008 + 1.434000E+00 1.271089925669E-007 5.315868646439E-008 2.265488011216E-008 1.457114238507E-008 3.672428360530E-008 + 1.435000E+00 1.503903077393E-007 6.289524482095E-008 2.680435369499E-008 1.723999652872E-008 4.345071269460E-008 + 1.436000E+00 1.768697792515E-007 7.396931504411E-008 3.152384083980E-008 2.027547141119E-008 5.110115195639E-008 + 1.437000E+00 2.067652895581E-007 8.647201849166E-008 3.685217515767E-008 2.370254399562E-008 5.973855191314E-008 + 1.438000E+00 2.402657401526E-007 1.004823562932E-007 4.282302492768E-008 2.754286901243E-008 6.941748991926E-008 + 1.439000E+00 2.775212720963E-007 1.160631194441E-007 4.946315008297E-008 3.181365788947E-008 8.018134467986E-008 + 1.440000E+00 3.186331236120E-007 1.332566471146E-007 5.679059451008E-008 3.652651607694E-008 9.205936591033E-008 + 1.441000E+00 3.636434580560E-007 1.520805725722E-007 6.481287306898E-008 4.168627697684E-008 1.050637354380E-007 + 1.442000E+00 4.125255495604E-007 1.725237186847E-007 7.352522236105E-008 4.728987687364E-008 1.191867316410E-007 + 1.443000E+00 4.651747560893E-007 1.945423227317E-007 8.290899183961E-008 5.332532013047E-008 1.343981213875E-007 + 1.444000E+00 5.214007364162E-007 2.180567814407E-007 9.293025662667E-008 5.977078698192E-008 1.506429113669E-007 + 1.445000E+00 5.809213747894E-007 2.429491102004E-007 1.035387346943E-007 6.659393708787E-008 1.678395928068E-007 + 1.446000E+00 6.433588617365E-007 2.690613040014E-007 1.146670883388E-007 7.375146025630E-008 1.858790091400E-007 + 1.447000E+00 7.082383394869E-007 2.961947709341E-007 1.262306827516E-007 8.118892116103E-008 2.046239646402E-007 + 1.448000E+00 7.749894550826E-007 3.241109817208E-007 1.381278628330E-007 8.884093738251E-008 2.239096731463E-007 + 1.449000E+00 8.429510741473E-007 3.525334410785E-007 1.502407933360E-007 9.663171977055E-008 2.435451199622E-007 + 1.450000E+00 9.113792958356E-007 3.811510396781E-007 1.624368873863E-007 1.044759912381E-007 2.633153775331E-007 + 1.451000E+00 9.794587787266E-007 4.096227907866E-007 1.745708251174E-007 1.122802851049E-007 2.829848777177E-007 + 1.452000E+00 1.046317243897E-006 4.375838956469E-007 1.864871385813E-007 1.199446076577E-007 3.023016020110E-007 + 1.453000E+00 1.111042872008E-006 4.646530191746E-007 1.980233124647E-007 1.273644324653E-007 3.210021079039E-007 + 1.454000E+00 1.172704163792E-006 4.904405958793E-007 2.090133238608E-007 1.344329770852E-007 3.388172669669E-007 + 1.455000E+00 1.230371696181E-006 5.145579285716E-007 2.192915199068E-007 1.410436970790E-007 3.554785506234E-007 + 1.456000E+00 1.283141087849E-006 5.366267928612E-007 2.286967109760E-007 1.470929186665E-007 3.707246653456E-007 + 1.457000E+00 1.330156395858E-006 5.562892219469E-007 2.370763407065E-007 1.524825208013E-007 3.843083124033E-007 + 1.458000E+00 1.370633106035E-006 5.732171215035E-007 2.442905836214E-007 1.571225706730E-007 3.960028302375E-007 + 1.459000E+00 1.403879858685E-006 5.871213556637E-007 2.502162173429E-007 1.609338142349E-007 4.056084714431E-007 + 1.460000E+00 1.429318071034E-006 5.977599533894E-007 2.547501199399E-007 1.638499256236E-007 4.129580720807E-007 + 1.461000E+00 1.446498679094E-006 6.049451101420E-007 2.578122538615E-007 1.658194263629E-007 4.179218887280E-007 + 1.462000E+00 1.455115322325E-006 6.085487018836E-007 2.593480158652E-007 1.668071967878E-007 4.204114077883E-007 + 1.463000E+00 1.455013430277E-006 6.085060852338E-007 2.593298565477E-007 1.667955176934E-007 4.203819708018E-007 + 1.464000E+00 1.446194834673E-006 6.048180263020E-007 2.577581023645E-007 1.657845990405E-007 4.178341069657E-007 + 1.465000E+00 1.428817714635E-006 5.975506777793E-007 2.546609458686E-007 1.637925736773E-007 4.128135173103E-007 + 1.466000E+00 1.403191877357E-006 5.868336052499E-007 2.500936045756E-007 1.608549563396E-007 4.054097111924E-007 + 1.467000E+00 1.369769570940E-006 5.728559449959E-007 2.441366835183E-007 1.570235904810E-007 3.957533519449E-007 + 1.468000E+00 1.329132210057E-006 5.558608524898E-007 2.368938093373E-007 1.523651265690E-007 3.840124216609E-007 + 1.469000E+00 1.281973558774E-006 5.361384692225E-007 2.284886329226E-007 1.469590942480E-007 3.703873623807E-007 + 1.470000E+00 1.229080049903E-006 5.140176919922E-007 2.190613216945E-007 1.408956462486E-007 3.551053899674E-007 + 1.471000E+00 1.171309020115E-006 4.898570705347E-007 2.087646804068E-007 1.342730633691E-007 3.384142058042E-007 + 1.472000E+00 1.109565700328E-006 4.640351845937E-007 1.977600500991E-007 1.271951167689E-007 3.205753488659E-007 + 1.473000E+00 1.044779819752E-006 4.369408594189E-007 1.862131381914E-007 1.197683859727E-007 3.018574361689E-007 + 1.474000E+00 9.778826599955E-007 4.089635694834E-007 1.742899287932E-007 1.120996284673E-007 2.825295332516E-007 + 1.475000E+00 9.097853357436E-007 3.804843551727E-007 1.621528116270E-007 1.042932899074E-007 2.628548790364E-007 + 1.476000E+00 8.413589857564E-007 3.518675383943E-007 1.499570514324E-007 9.644923330948E-008 2.430851626202E-007 + 1.477000E+00 7.734174389215E-007 3.234534732885E-007 1.378476985026E-007 8.866075197444E-008 2.234555151560E-007 + 1.478000E+00 7.067027826203E-007 2.955525107263E-007 1.259570165064E-007 8.101291511680E-008 2.041803402708E-007 + 1.479000E+00 6.418741130841E-007 2.684402935585E-007 1.144024774428E-007 7.358127826102E-008 1.854500638219E-007 + 1.480000E+00 5.794995980586E-007 2.423544371163E-007 1.032853469534E-007 6.643097334455E-008 1.674288406443E-007 + 1.481000E+00 5.200518387970E-007 2.174925895365E-007 9.268985768175E-008 5.961617703939E-008 1.502532145394E-007 + 1.482000E+00 4.639063880092E-007 1.940118119486E-007 8.268294512394E-008 5.317994085664E-008 1.340316900800E-007 + 1.483000E+00 4.113431684310E-007 1.720291717417E-007 7.331450046247E-008 4.715435376379E-008 1.188451424630E-007 + 1.484000E+00 3.625504471301E-007 1.516234046734E-007 6.461807891417E-008 4.156099777889E-008 1.047479657637E-007 + 1.485000E+00 3.176309558509E-007 1.328374744820E-007 5.661199057053E-008 3.641164957595E-008 9.176984122236E-008 + 1.486000E+00 2.766097083142E-007 1.156818421874E-007 4.930069368983E-008 3.170917662091E-008 7.991799581599E-008 + 1.487000E+00 2.394430506292E-007 1.001382510958E-007 4.267640776907E-008 2.744857466542E-008 6.917981709894E-008 + 1.488000E+00 2.060284887270E-007 8.616383676511E-008 3.672086510605E-008 2.361809431459E-008 5.952569254127E-008 + 1.489000E+00 1.762148638981E-007 7.369538255257E-008 3.140712440482E-008 2.020040749977E-008 5.091194944089E-008 + 1.490000E+00 1.498124902883E-007 6.265355925177E-008 2.670137760095E-008 1.717376959042E-008 4.328378384512E-008 + 1.491000E+00 1.266029224011E-007 5.294700999363E-008 2.256469074206E-008 1.451313909186E-008 3.657808257353E-008 + 1.492000E+00 1.063480820072E-007 4.447616724266E-008 1.895463069446E-008 1.219122390872E-008 3.072606016138E-008 + 1.493000E+00 8.879853831664E-008 3.713671567596E-008 1.582674093415E-008 1.017943054267E-008 2.565565116386E-008 + 1.494000E+00 7.370079917283E-008 3.082264145836E-008 1.313584107042E-008 8.448699918680E-009 2.129361672538E-008 + 1.495000E+00 6.080353131256E-008 2.542883363812E-008 1.083713549481E-008 6.970220444809E-009 1.756734173482E-008 + 1.496000E+00 4.986268199433E-008 2.085322608032E-008 8.887126218925E-009 5.716015130306E-009 1.440631456478E-008 + 1.497000E+00 4.064552084653E-008 1.699848782136E-008 7.244333260929E-009 4.659404923161E-009 1.174329484109E-008 + 1.498000E+00 3.293365862793E-008 1.377328555460E-008 5.869832685202E-009 3.775354765968E-009 9.515185622161E-009 + 1.499000E+00 2.652512837774E-008 1.109315399460E-008 4.727627529888E-009 3.040712168820E-009 7.663634684428E-009 + 1.500000E+00 2.123563435907E-008 8.881018201421E-009 3.784870408651E-009 2.434350382167E-009 6.135395366835E-009 + 1.501000E+00 1.689908590997E-008 7.067416843658E-009 3.011958660138E-009 1.937229595035E-009 4.882480811135E-009 + 1.502000E+00 1.336753777620E-008 5.590477244296E-009 2.382523713534E-009 1.532390095266E-009 3.862146723103E-009 + 1.503000E+00 1.051065688233E-008 4.395692376668E-009 1.873336050282E-009 1.204891142965E-009 3.036737312420E-009 + 1.504000E+00 8.214829071946E-009 3.435547290774E-009 1.464145996800E-009 9.417085717938E-010 2.373427212578E-009 + 1.505000E+00 6.382009389768E-009 2.669038285461E-009 1.137478808166E-009 7.316029911673E-010 1.843889304973E-009 + 1.506000E+00 4.928407190959E-009 2.061123003141E-009 8.784003127026E-010 5.649690538261E-010 1.423914821289E-009 + 1.507000E+00 3.783083822269E-009 1.582133960982E-009 6.742669740642E-010 4.336747010673E-010 1.093008186156E-009 + 1.508000E+00 2.886526740646E-009 1.207182227976E-009 5.144717537111E-010 3.308977068607E-010 8.339750520981E-010 + 1.509000E+00 2.189250449535E-009 9.155723175933E-010 3.901947531318E-010 2.509652961927E-010 6.325180826173E-010 + 1.510000E+00 1.650462091282E-009 6.902441205273E-010 2.941653798353E-010 1.892011752468E-010 4.768514156723E-010 + 1.511000E+00 1.236818310983E-009 5.172530084386E-010 2.204407808159E-010 1.417830244748E-010 3.573414972534E-010 + 1.512000E+00 9.212903224489E-010 3.852951893063E-010 1.642035610787E-010 1.056123954074E-010 2.661791766565E-010 + 1.513000E+00 6.821460481133E-010 2.852820247056E-010 1.215803684715E-010 7.819802822939E-011 1.970856267068E-010 + 1.514000E+00 5.020517537807E-010 2.099643214541E-010 8.948177630501E-011 5.755286764228E-011 1.450527883793E-010 + 1.515000E+00 3.672906590512E-010 1.536055440706E-010 6.546301476894E-011 4.210448822976E-011 1.061176119819E-010 + 1.516000E+00 2.670924242079E-010 1.117013972698E-010 4.760446406980E-011 3.061823014668E-011 7.716833272160E-011 + 1.517000E+00 1.930650116898E-010 8.074222288720E-011 3.441039398693E-011 2.213207051898E-011 5.578032429672E-011 + 1.518000E+00 1.387189990127E-010 5.801406124115E-011 2.472418122720E-011 1.590209301713E-011 4.007866352719E-011 + 1.519000E+00 9.907378540929E-011 4.143396154569E-011 1.765812285552E-011 1.135734531870E-011 2.862435568938E-011 + 1.520000E+00 7.033510364730E-011 2.941511310028E-011 1.253595858527E-011 8.062870642953E-012 2.032116131879E-011 + 1.521000E+00 4.963365745040E-011 2.075754002100E-011 8.846287604441E-012 5.689746422531E-012 1.434008340243E-011 + 1.522000E+00 3.481541263474E-011 1.456039824084E-011 6.205191744573E-012 3.991044302233E-012 1.005877834709E-011 + 1.523000E+00 2.427495979826E-011 1.015228560349E-011 4.326535377691E-012 2.782727648853E-012 7.013411168218E-012 + 1.524000E+00 1.682434550706E-011 7.036385350144E-012 2.998586933775E-012 1.928614995546E-012 4.860758227590E-012 + 1.525000E+00 1.159076700700E-011 4.847680712045E-012 2.065784821968E-012 1.328652259580E-012 3.348649213405E-012 + 1.526000E+00 7.937491830701E-012 3.319882458585E-012 1.414642771521E-012 9.098473488311E-013 2.293119251764E-012 + 1.527000E+00 5.403264220557E-012 2.260087873345E-012 9.629501152753E-013 6.193240069624E-013 1.560902224975E-012 + 1.528000E+00 3.656274551186E-012 1.529530166353E-012 6.515676660505E-013 4.190450902001E-013 1.056131628583E-012 + 1.529000E+00 2.459485978140E-012 1.029077626210E-012 4.382478145690E-013 2.818377815298E-013 7.103227558317E-013 + 1.530000E+00 1.644732290116E-012 6.884010037958E-013 2.930179368155E-013 1.884242932219E-013 4.748890562825E-013 + 1.531000E+00 1.093525846599E-012 4.579471414283E-013 1.947597535192E-013 1.252217810604E-013 3.155971705910E-013 + 1.532000E+00 7.229515793525E-013 3.030396609191E-013 1.286951889968E-013 8.272530022696E-014 2.084914292097E-013 + 1.533000E+00 4.753814216095E-013 1.995774055280E-013 8.455315234114E-014 5.432871633636E-014 1.369221474040E-013 + 1.534000E+00 3.110332011623E-013 1.309224755457E-013 5.524329282299E-014 3.547169174535E-014 8.939574104830E-014 + 1.535000E+00 2.026290566497E-013 8.566631408030E-014 3.590395710012E-014 2.302735062884E-014 5.803143484045E-014 + 1.536000E+00 1.315903771631E-013 5.603838955746E-014 2.322400352771E-014 1.486608314963E-014 3.746190092832E-014 + 1.537000E+00 8.534784766451E-014 3.678123291333E-014 1.496336340476E-014 9.547179389529E-015 2.405607195688E-014 + 1.538000E+00 5.545410753308E-014 2.436114109836E-014 9.616652917450E-015 6.102470355791E-015 1.537384316149E-014 + 1.539000E+00 3.626941585501E-014 1.641852247313E-014 6.178912571092E-015 3.885655096727E-015 9.786325714061E-015 + 1.540000E+00 2.405312628571E-014 1.138795985520E-014 3.983674263083E-015 2.468147288659E-015 6.213344878765E-015 + 1.541000E+00 1.253385068206E-014 8.237519133750E-015 2.591846288248E-015 1.567606715128E-015 1.368785449376E-016 + 1.542000E+00 3.322213241991E-015 2.864012968502E-015 2.554503299580E-016 5.984542315617E-017 1.429045203746E-016 + 1.543000E+00 3.466611160855E-015 2.989841807862E-015 2.662591131024E-016 6.213601920465E-017 1.483742206861E-016 + 1.544000E+00 3.596464731977E-015 3.103204763487E-015 2.759348687672E-016 6.414755204812E-017 1.531775476751E-016 + 1.545000E+00 3.709674647860E-015 3.202300757649E-015 2.843139928321E-016 6.584028441817E-017 1.572196129611E-016 + 1.546000E+00 3.804382692612E-015 3.285526581065E-015 2.912536733742E-016 6.718109996299E-017 1.604213382099E-016 + 1.547000E+00 3.879017175497E-015 3.351518163107E-015 2.966348987081E-016 6.814384425608E-017 1.627202694262E-016 + 1.548000E+00 3.932332653206E-015 3.399186478650E-015 3.003651305377E-016 6.870966195801E-017 1.640713820602E-016 + 1.549000E+00 3.963441965858E-015 3.427746549447E-015 3.023804530451E-016 6.886725820082E-017 1.644477051657E-016 + 1.550000E+00 3.971839024771E-015 3.436738302478E-015 3.026470523412E-016 6.861303140317E-017 1.638406385486E-016 + 1.551000E+00 3.957405332251E-015 3.426038400168E-015 3.011619247979E-016 6.795104195092E-017 1.622539653339E-016 + 1.552000E+00 3.920428966071E-015 3.395858007072E-015 2.979504773257E-016 6.689125720766E-017 1.597292244650E-016 + 1.553000E+00 3.861588515276E-015 3.346755344883E-015 2.930755529017E-016 6.545589224726E-017 1.563017252443E-016 + 1.554000E+00 3.781904083644E-015 3.279585982277E-015 2.866190345164E-016 6.366759815195E-017 1.520314686983E-016 + 1.555000E+00 3.682743352639E-015 3.195502433365E-015 2.786918183516E-016 6.155715250099E-017 1.469919484206E-016 + 1.556000E+00 3.565769130181E-015 3.095913997303E-015 2.694269819158E-016 5.916010282360E-017 1.412680481389E-016 + 1.557000E+00 3.432893067750E-015 2.982447552450E-015 2.589760754334E-016 5.651577233860E-017 1.349536675273E-016 + 1.558000E+00 3.286223903933E-015 2.856903529970E-015 2.475050144119E-016 5.366619067386E-017 1.281491688774E-016 + 1.559000E+00 3.128012183425E-015 2.721208723885E-015 2.351897282470E-016 5.065499003258E-017 1.209587412607E-016 + 1.560000E+00 2.960593459854E-015 2.577367651657E-015 2.222117230401E-016 4.752630699908E-017 1.134877781573E-016 + 1.561000E+00 2.786331957589E-015 2.427414157313E-015 2.087537128076E-016 4.432372804126E-017 1.058403594277E-016 + 1.562000E+00 2.607566547781E-015 2.273364852855E-015 1.949954625157E-016 4.108931297089E-017 9.811691943932E-017 + 1.563000E+00 2.426560698039E-015 2.117175831993E-015 1.811099697809E-016 3.786272545209E-017 9.041217081357E-017 + 1.564000E+00 2.245457797695E-015 1.960703874959E-015 1.672600908245E-016 3.468049345195E-017 8.281333845986E-017 + 1.565000E+00 2.066242958177E-015 1.805673108517E-015 1.535956917211E-016 3.157541569281E-017 7.539874224691E-017 + 1.566000E+00 1.890712058917E-015 1.653647806456E-015 1.402513796053E-016 2.857612309095E-017 6.823674976481E-017 + 1.567000E+00 1.720448471610E-015 1.506011728552E-015 1.273448417474E-016 2.570679723345E-017 6.138510407765E-017 + 1.568000E+00 1.556807566868E-015 1.363954114751E-015 1.149757946434E-016 2.298704149936E-017 5.489061597451E-017 + 1.569000E+00 1.400908802728E-015 1.228462189616E-015 1.032255216675E-016 2.043189476021E-017 4.878919668482E-017 + 1.570000E+00 1.253634926723E-015 1.100319800558E-015 9.215695739326E-017 1.805197291735E-017 4.310619585457E-017 + 1.571000E+00 1.115637601834E-015 9.801116206484E-016 8.181526007376E-017 1.585371999105E-017 3.785700112041E-017 + 1.572000E+00 9.873485975689E-016 8.682321979832E-016 7.222880143406E-017 1.383974813160E-017 3.304785002004E-017 + 1.573000E+00 8.689955733269E-016 7.648990313543E-016 6.341049499200E-017 1.200924476577E-017 2.867680221485E-017 + 1.574000E+00 7.606214213730E-016 6.701687959463E-016 5.535938048940E-017 1.035842504626E-017 2.473481989106E-017 + 1.575000E+00 6.621061278187E-016 5.839558303176E-016 4.806238235246E-017 8.881008707566E-018 2.120690644104E-017 + 1.576000E+00 5.731901461185E-016 5.060520223304E-016 4.149616390436E-017 7.568702180975E-018 1.807325770273E-017 + 1.577000E+00 4.934983514481E-016 4.361472908609E-016 3.562900570220E-017 6.411669191001E-018 1.531038569398E-017 + 1.578000E+00 4.225637474303E-016 3.738499449801E-016 3.042264516826E-017 5.398975844289E-018 1.289218143765E-017 + 1.579000E+00 3.598502202308E-016 3.187063054168E-016 2.583402491884E-017 4.518999232746E-018 1.079089066249E-017 + 1.580000E+00 3.047737703763E-016 2.702190871298E-016 2.181690817230E-017 3.759791623674E-018 8.977983450589E-018 + 1.581000E+00 2.567217917438E-016 2.278641598761E-016 1.832333071370E-017 3.109395244386E-018 7.424905909589E-018 + 1.582000E+00 2.150701029928E-016 1.911054196920E-016 1.530486956546E-017 2.556105360241E-018 6.103708375141E-018 + 1.583000E+00 1.791975635015E-016 1.594076132014E-016 1.271371832809E-017 2.088681699958E-018 4.987550272119E-018 + 1.584000E+00 1.484982192082E-016 1.322470547361E-016 1.050356779232E-017 1.696510240373E-018 4.051086439449E-018 + 1.585000E+00 1.223910206671E-016 1.091202607101E-016 8.630297675826E-018 1.369718896194E-018 3.270743384968E-018 + 1.586000E+00 1.003272344290E-016 8.955059497180E-017 7.052491106522E-018 1.099251768259E-018 2.624896582384E-018 + 1.587000E+00 8.179572910350E-017 7.309307243764E-017 5.731787750684E-018 8.769073089448E-019 2.093961606232E-018 + 1.588000E+00 6.632635969686E-017 5.933750653096E-017 4.633094341403E-018 6.953461059033E-019 1.660412718599E-018 + 1.589000E+00 5.349169941404E-017 4.791020986921E-017 3.724672929674E-018 5.480740172945E-019 1.308742597857E-018 + 1.590000E+00 4.290737900083E-017 3.847446882464E-017 2.978127629099E-018 4.294061720293E-019 1.025376375059E-018 + 1.591000E+00 3.423129218576E-017 3.073001293465E-017 2.368310150397E-018 3.344169377995E-019 7.985521629059E-019 + 1.592000E+00 2.716191433693E-017 2.441169172810E-017 1.873163227097E-018 2.588804165322E-019 6.181789652046E-019 + 1.593000E+00 2.143596254920E-017 1.928755645727E-017 1.473519317551E-018 1.992054049047E-019 4.756813694784E-019 + 1.594000E+00 1.682560136431E-017 1.515652448358E-017 1.152869914834E-018 1.523681031535E-019 3.638388627433E-019 + 1.595000E+00 1.313537131212E-017 1.184578147627E-017 8.971185676046E-019 1.158452067387E-019 2.766260615032E-019 + 1.596000E+00 1.019898925813E-017 9.208052726167E-018 6.943284479673E-019 8.754940193483E-020 2.090586820638E-019 + 1.597000E+00 7.876141637495E-018 7.118851056275E-018 5.344731057596E-019 6.576872907224E-020 1.570487463877E-019 + 1.598000E+00 6.049365193711E-018 5.473786047574E-018 4.091970034829E-019 4.911078917880E-020 1.172713534751E-019 + 1.599000E+00 4.621085647728E-018 4.185998339739E-018 3.115905881190E-019 3.645235766922E-020 8.704436220042E-020 + 1.600000E+00 3.510863327524E-018 3.183764105090E-018 2.359830578923E-019 2.689463349994E-020 6.422153104223E-020 + 1.601000E+00 2.652876466248E-018 2.408298702857E-018 1.777546372485E-019 1.972409062589E-020 4.709903551626E-020 + 1.602000E+00 1.993657692498E-018 1.811775087689E-018 1.331690799524E-019 1.437870441632E-020 3.433482044000E-020 + 1.603000E+00 1.490087091033E-018 1.355561713559E-018 9.922626472467E-020 1.041919076664E-020 2.487992198356E-020 + 1.604000E+00 1.107635887598E-018 1.008676276040E-018 7.353410862780E-020 7.504810878424E-021 1.792069205166E-020 + 1.605000E+00 8.188480103214E-019 7.464454329449E-019 5.419857391593E-020 5.373250770202E-021 1.283075269038E-020 + 1.606000E+00 6.020421605690E-019 5.493563529109E-019 3.973025543447E-020 3.824072606574E-021 9.131479616979E-021 + 1.607000E+00 4.402142307340E-019 4.020832629836E-019 2.896587881150E-020 2.705246750054E-021 6.459842188810E-021 + 1.608000E+00 3.201185844652E-019 2.926708004760E-019 2.100298690363E-020 1.902301929284E-021 4.542495156273E-021 + 1.609000E+00 2.315065378727E-019 2.118556387375E-019 1.514611793870E-020 1.329670096260E-021 3.175111100253E-021 + 1.610000E+00 1.665010535588E-019 1.525082946594E-019 1.086286131491E-020 9.238475834655E-022 2.206050001014E-021 + 1.611000E+00 1.190879273614E-019 1.091780138050E-019 7.748297232340E-021 6.380413299516E-022 1.523574994164E-021 + 1.612000E+00 8.470539667363E-020 7.772497791453E-020 5.496468833625E-021 4.380154671621E-022 1.045934458315E-021 + 1.613000E+00 5.991595636155E-020 5.502563508704E-020 3.877688154697E-021 2.988975311248E-022 7.137355886862E-022 + 1.614000E+00 4.214609925416E-020 3.873859407988E-020 2.720630734089E-021 2.027437878041E-022 4.841306523886E-022 + 1.615000E+00 2.948160289065E-020 2.712015971098E-020 1.898321580091E-021 1.366989682802E-022 3.264226312981E-022 + 1.616000E+00 2.050779227633E-020 1.888015111777E-020 1.317252902617E-021 9.161687641519E-023 2.187713795283E-022 + 1.617000E+00 1.418587403081E-020 1.307009529008E-020 9.089988962985E-022 6.103492348569E-023 1.457449209451E-022 + 1.618000E+00 9.757934489986E-021 8.997199206231E-021 6.238036060079E-022 4.041793578614E-023 9.651374196114E-023 + 1.619000E+00 6.674512270834E-021 6.158663212523E-021 4.257142407752E-022 2.660497064817E-023 6.352984688795E-023 + 1.620000E+00 4.539795003084E-021 4.191904454268E-021 2.889146861589E-022 1.740782461004E-023 4.156803804647E-023 + 1.621000E+00 3.070458706339E-021 2.837117954885E-021 1.949833458509E-022 1.132190287969E-023 2.703550272387E-023 + 1.622000E+00 2.064980035211E-021 1.909324928485E-021 1.308570585157E-022 7.319605928332E-024 1.747844228271E-023 + 1.623000E+00 1.380922572022E-021 1.277656510724E-021 8.733006271795E-023 4.703806875670E-024 1.123219170409E-023 + 1.624000E+00 9.182459337479E-022 8.501110132471E-022 5.795522623589E-023 3.004726414588E-024 7.174967850308E-024 + 1.625000E+00 6.071280539849E-022 5.624189404166E-022 3.824537135657E-023 1.907893936210E-024 4.555848275450E-024 + 1.626000E+00 3.991431079118E-022 3.699666458564E-022 2.509677040406E-023 1.204196997387E-024 2.875494653936E-024 + 1.627000E+00 2.591186515213E-022 2.419798450286E-022 1.637588292080E-023 7.555010276548E-025 7.422544257716E-027 + 1.628000E+00 1.457360072156E-022 1.369746285776E-022 8.754486047139E-024 2.034476617428E-027 4.858114286672E-027 + 1.629000E+00 9.481390033026E-023 8.911386437611E-023 5.695551726541E-024 1.323603321612E-027 3.160624286132E-027 + 1.630000E+00 6.131509026993E-023 5.762894068792E-023 3.683249682098E-024 8.559594834042E-028 2.043940421589E-027 + 1.631000E+00 3.941422083853E-023 3.704471093437E-023 2.367645806841E-024 5.502230520938E-028 1.313874264926E-027 + 1.632000E+00 2.518423326559E-023 2.367020383962E-023 1.512838336550E-024 3.515722345193E-028 8.395171911459E-028 + 1.633000E+00 1.599538637133E-023 1.503377338948E-023 9.608564793409E-025 2.232958085029E-028 5.332066970685E-028 + 1.634000E+00 1.009836236718E-023 9.491267538565E-024 6.066172261162E-025 1.409732742296E-028 3.366292203641E-028 + 1.635000E+00 6.336988267869E-024 5.956218829293E-024 3.806809711860E-025 8.846739036507E-029 0.000000000000E+000 + 1.636000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.637000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.638000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.639000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.640000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.641000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.642000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.643000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.644000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.645000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.646000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.647000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.648000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.649000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.650000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.651000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.652000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.653000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.654000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.655000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.656000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.657000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.658000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.659000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.660000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.661000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.662000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.663000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.664000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.665000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.666000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.667000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.668000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.669000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.670000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.671000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.672000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.673000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.674000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.675000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.676000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.677000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.678000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.679000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.680000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.681000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.682000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.683000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.684000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.685000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.686000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.687000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.688000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.689000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.690000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.691000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.692000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.693000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.694000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.695000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.696000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.697000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.698000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.699000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.700000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.701000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.702000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.703000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.704000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.705000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.706000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.707000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.708000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.709000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.710000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.711000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.712000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.713000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.714000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.715000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.716000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.717000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.718000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.719000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.720000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.721000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.722000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.723000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.724000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.725000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.726000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.727000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.728000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.729000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.730000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.731000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.732000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.733000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.734000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.735000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.736000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.737000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.738000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.739000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.740000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.741000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.742000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.743000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.744000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.745000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.746000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.747000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.748000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.749000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.750000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.751000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.752000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.753000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.754000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.755000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.756000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.757000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.758000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.759000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.760000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.761000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.762000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.763000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.764000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.765000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.766000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.767000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.768000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.769000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.770000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.771000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.772000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.773000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.774000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.775000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.776000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.777000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.778000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 + 1.779000E+00 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 diff --git a/optados/test-suite/tests/testopt_photo_3s_field/.gitignore b/optados/test-suite/tests/testopt_photo_3s_field/.gitignore new file mode 100644 index 00000000..2fd73d48 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_field/.gitignore @@ -0,0 +1,9 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin +*.dat +*.agr \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.odi new file mode 100644 index 00000000..eaa0a216 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.odi @@ -0,0 +1,40 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +# 1E-7 V/A -> 1E3 V/m +photo_elec_field : 5E9 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_field/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_field/Makefile b/optados/test-suite/tests/testopt_photo_3s_field/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_field/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_field/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_field/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..2e50b3e6 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_field/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,221 @@ + OptaDOS: Execution started on 25 Mar 2026 at 18:58:49 + Parallelised over 1 thread(s) + + +===========================================================================+ + | | + | OOO PPPP TTTTT AA DDD OOO SSS | + | O O P P T A A D D O O S | + | O O PPPP T AAAA D D O O SS | + | O O P T A A D D O O S | + | OOO P T A A DDD OOO SSS | + | | + +---------------------------------------------------------------------------+ + | | + | Welcome to OptaDOS version 1.3 | + | | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard | + | and Jonathan R. Yates | + | | + | Copyright (c) 2010-2022 | + | | + | Please cite: | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard and Jonathan Yates | + | Comp. Phys. Comm. 185, 5, 1477 (2014) | + | | + | Additionally when using the linear broadening: | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999) | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000) | + | | + | Additionally when using the adaptive broadening: | + | J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)| + | | + | in all your publications arising from your use of OptaDOS | + | | + +===========================================================================+ + + +------------------------------ JOB CONTROL ---------------------------------+ + | Output Density of States : False | + | Output Partial Density of States : False | + | Output Projected Bandstructure : False | + | Output Joint Density of States : False | + | Output Optical Response : False | + | Output Core-level Spectra : False | + | Photoemission Calculation : True | + | iprint level : 2 | + | Use CASTEP < 6.0 file format : False | + +-------------------------------- UNITS -------------------------------------+ + | Length Unit : Ang | + +-------------------------- SPECTRAL PARAMETERS -----------------------------+ + | Adaptive Width Smearing : True | + | Adaptive Smearing ratio : 0.40000 | + | Finite Bin Correction : True | + | Shift energy scale so fermi_energy=0 : False | + | Fermi energy : -0.98750 | + | Compute the band energy : True | + | Compute the band gap : True | + | JDOS bin spacing : 0.0100 eV | + | JDOS max energy bin : -1.0000 eV | + +-------------------------------- OPTICS ------------------------------------+ + | Geometry for Optics Calculation : Unpolarised | + | Direction of q-vector (un-normalised) : 1.00 1.00 0.00 | + | Include Intraband Contribution : False | + | Include Loss Function Broadening : False | + +----------------------- PHOTOEMISSION PARAMETERS ---------------------------+ + | Photoemission Model : 3-Step Model | + | Photoemission Final State : Bloch State | + | *** Including transmission probability across surface *** | + | Photon Energy (eV) : 6.0000 | + | Work Function (eV) : 4.2202 | + | Slab Max Z-Coord. (Ang) : 18.2820 | + | Slab Min Z-Coord. (Ang) : 7.5590 | + | Slab middle and layers will be inferred from boundaries, check printout! | + | IMFP Constant (Ang) : 5.3000 | + | Bulk cutoff dist. (int. multiple of IMFP) : 10.0 | + | Electric Field Strength (V/m) : 0.5000E+10 | + | Smearing Temperature (K) : 300.00 | + | Transverse Momentum Scheme : crystal | + | Theta - min - (deg) : 0.00 | + | Theta - max - (deg) : 90.00 | + | Phi - min - (deg) : 0.00 | + | Phi - max - (deg) : 90.00 | + +----------------------------------------------------------------------------+ + Time to read parameters 0.001 (sec) + Time to read band energies 0.000 (sec) + + +----------------------------------------------------------------------------+ + | Species Sites Total Atoms | + +----------------------------------------------------------------------------+ + | Cu 1 to 5 5 | + +----------------------------------------------------------------------------+ + + Lattice Vectors (Ang) + a_1 2.519427 0.000000 0.000000 + a_2 0.000000 2.519427 0.000000 + a_3 0.000000 0.000000 23.907520 + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.493895 0.000000 0.000000 + b_2 0.000000 2.493895 0.000000 + b_3 0.000000 0.000000 0.262812 + + Unit Cell Volume: 151.75328 (Ang^3) + + + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 65 | + | Grid size : 9 x 9 x 1 | + | Number of K-points : 4 | + | Spin-Polarised Calculation : False | + | Number of electrons : 55.00 | + +----------------------------------------------------------------------------+ + +============================================================================+ + + Photoemission Calculation + + +============================================================================+ + | | + +--------------------------- Setting Fermi Energy --------------------------+ + | Fermi energy from user : -0.9875 eV <- EfU + +----------------------------------------------------------------------------+ + + +------------------------------- Atomic Order ------------------------------+ + | Atom | Atom Order | Box/Layer | Atom Z-Coordinate (Ang) | + | Cu 1 1 16.4075200 | + | Cu 2 2 14.6260160 | + | Cu 3 3 12.8445120 | + | Cu 4 11.0630080 | + | Cu 5 9.2815040 | + +----------------------------------------------------------------------------+ + | Max number of atoms: 3 Total number of boxes: 3 | + | Volume of box for layer selection (Ang^3) : 11.30812 | + +----------------------------------------------------------------------------+ + + Time to calculate Band Energy Info 0.000 (sec) + + Reading optical matrix elements from file: Cu100_5L.ome_bin + Generated by CASTEP23.100 on '19:25:38 (GMT-0.0) 22nd March 2026' + + Time to read Optical Matrix Elements 0.001 (sec) + + Reading pdos weights from file: Cu100_5L.pdos_bin + Generated by CASTEP23.100 on '22:24:50 (GMT-0.0) 22nd March 2026' + +--------------------- Starting BOX/Layer # 1 of 3 ---------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.323 (sec) + + +--------------------- Starting BOX/Layer # 2 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.310 (sec) + + +--------------------- Starting BOX/Layer # 3 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.368 (sec) + + + Time to calculate Photoemission Optical Properties 1.160 (sec) + + +------------------ Starting Photoemission with 6.0000 eV ------------------+ + + Time to calculate Field Emission Probabilities 0.000 (sec) + + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.283094E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.280761E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.277298E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.594995E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.529909E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.469994E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.001 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.004 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 6.0000 eV | + | Effective Work Function 1.5370 eV Electric Field 0.5000E+10 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1492E-003 | + | Cu 2 2 0.3463E-004 | + | Cu 3 3 0.2206E-004 | + | Bulk 0.1569E-003 | + | Total Quantum Efficiency (electrons/photon): 0.3628E-003 | + | Weighted Mean Transverse Energy (eV): 0.7577E+000 | + | Total field emission (electrons/A^2): 0.2230E-016 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.005 (sec) + + | End of Photoemission Calculation | + | | + + Time to calculate Photoemission 1.166 (sec) + + +============================================================================+ + + + + OptaDOS: Execution complete on 25 Mar 2026 at 18:58:50 diff --git a/optados/test-suite/tests/testopt_photo_3s_general/.gitignore b/optados/test-suite/tests/testopt_photo_3s_general/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_general/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.odi new file mode 100644 index 00000000..3c737f32 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_general/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_general/Makefile b/optados/test-suite/tests/testopt_photo_3s_general/Makefile new file mode 100644 index 00000000..ce41bd39 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_general/Makefile @@ -0,0 +1,38 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt && rm $(SEEDNAME).log + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt && rm $(SEEDNAME).log + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt && rm $(SEEDNAME).log + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt && rm $(SEEDNAME).log + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.gkgrid_bin: %.gkgrid_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.gkgrid_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).gkgrid_fmt && ../../../od2od -i gkgrid_fmt -o gkgrid_bin $(SEEDNAME) && rm $(SEEDNAME).gkgrid_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_general/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_general/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..ced49ecb --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_general/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,219 @@ + OptaDOS: Execution started on 25 Mar 2026 at 21:31:31 + Parallelised over 1 thread(s) + + +===========================================================================+ + | | + | OOO PPPP TTTTT AA DDD OOO SSS | + | O O P P T A A D D O O S | + | O O PPPP T AAAA D D O O SS | + | O O P T A A D D O O S | + | OOO P T A A DDD OOO SSS | + | | + +---------------------------------------------------------------------------+ + | | + | Welcome to OptaDOS version 1.3 | + | | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard | + | and Jonathan R. Yates | + | | + | Copyright (c) 2010-2022 | + | | + | Please cite: | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard and Jonathan Yates | + | Comp. Phys. Comm. 185, 5, 1477 (2014) | + | | + | Additionally when using the linear broadening: | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999) | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000) | + | | + | Additionally when using the adaptive broadening: | + | J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)| + | | + | in all your publications arising from your use of OptaDOS | + | | + +===========================================================================+ + + +------------------------------ JOB CONTROL ---------------------------------+ + | Output Density of States : False | + | Output Partial Density of States : False | + | Output Projected Bandstructure : False | + | Output Joint Density of States : False | + | Output Optical Response : False | + | Output Core-level Spectra : False | + | Photoemission Calculation : True | + | iprint level : 2 | + | Use CASTEP < 6.0 file format : False | + +-------------------------------- UNITS -------------------------------------+ + | Length Unit : Ang | + +-------------------------- SPECTRAL PARAMETERS -----------------------------+ + | Adaptive Width Smearing : True | + | Adaptive Smearing ratio : 0.40000 | + | Finite Bin Correction : True | + | Shift energy scale so fermi_energy=0 : False | + | Fermi energy : -0.98750 | + | Compute the band energy : True | + | Compute the band gap : True | + | JDOS bin spacing : 0.0100 eV | + | JDOS max energy bin : -1.0000 eV | + +-------------------------------- OPTICS ------------------------------------+ + | Geometry for Optics Calculation : Unpolarised | + | Direction of q-vector (un-normalised) : 1.00 1.00 0.00 | + | Include Intraband Contribution : False | + | Include Loss Function Broadening : False | + +----------------------- PHOTOEMISSION PARAMETERS ---------------------------+ + | Photoemission Model : 3-Step Model | + | Photoemission Final State : Bloch State | + | *** Including transmission probability across surface *** | + | Photon Energy (eV) : 6.0000 | + | Work Function (eV) : 4.2202 | + | Slab Max Z-Coord. (Ang) : 18.2820 | + | Slab Min Z-Coord. (Ang) : 7.5590 | + | Slab middle and layers will be inferred from boundaries, check printout! | + | IMFP Constant (Ang) : 5.3000 | + | Bulk cutoff dist. (int. multiple of IMFP) : 10.0 | + | Electric Field Strength (V/m) : 0.0000E+00 | + | Smearing Temperature (K) : 300.00 | + | Transverse Momentum Scheme : crystal | + | Theta - min - (deg) : 0.00 | + | Theta - max - (deg) : 90.00 | + | Phi - min - (deg) : 0.00 | + | Phi - max - (deg) : 90.00 | + +----------------------------------------------------------------------------+ + Time to read parameters 0.002 (sec) + Time to read band energies 0.000 (sec) + + +----------------------------------------------------------------------------+ + | Species Sites Total Atoms | + +----------------------------------------------------------------------------+ + | Cu 1 to 5 5 | + +----------------------------------------------------------------------------+ + + Lattice Vectors (Ang) + a_1 2.519427 0.000000 0.000000 + a_2 0.000000 2.519427 0.000000 + a_3 0.000000 0.000000 23.907520 + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.493895 0.000000 0.000000 + b_2 0.000000 2.493895 0.000000 + b_3 0.000000 0.000000 0.262812 + + Unit Cell Volume: 151.75328 (Ang^3) + + + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 65 | + | Grid size : 9 x 9 x 1 | + | Number of K-points : 4 | + | Spin-Polarised Calculation : False | + | Number of electrons : 55.00 | + +----------------------------------------------------------------------------+ + +============================================================================+ + + Photoemission Calculation + + +============================================================================+ + | | + +--------------------------- Setting Fermi Energy --------------------------+ + | Fermi energy from user : -0.9875 eV <- EfU + +----------------------------------------------------------------------------+ + + +------------------------------- Atomic Order ------------------------------+ + | Atom | Atom Order | Box/Layer | Atom Z-Coordinate (Ang) | + | Cu 1 1 16.4075200 | + | Cu 2 2 14.6260160 | + | Cu 3 3 12.8445120 | + | Cu 4 11.0630080 | + | Cu 5 9.2815040 | + +----------------------------------------------------------------------------+ + | Max number of atoms: 3 Total number of boxes: 3 | + | Volume of box for layer selection (Ang^3) : 11.30812 | + +----------------------------------------------------------------------------+ + + Time to calculate Band Energy Info 0.000 (sec) + + Reading optical matrix elements from file: Cu100_5L.ome_bin + Generated by CASTEP23.100 on '19:25:38 (GMT-0.0) 22nd March 2026' + + Time to read Optical Matrix Elements 0.002 (sec) + + Reading pdos weights from file: Cu100_5L.pdos_bin + Generated by CASTEP23.100 on '22:24:50 (GMT-0.0) 22nd March 2026' + +--------------------- Starting BOX/Layer # 1 of 3 ---------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.205 (sec) + + +--------------------- Starting BOX/Layer # 2 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.228 (sec) + + +--------------------- Starting BOX/Layer # 3 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.304 (sec) + + + Time to calculate Photoemission Optical Properties 0.783 (sec) + + +------------------ Starting Photoemission with 6.0000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.283094E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.280761E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.277298E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.594995E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.529909E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.469994E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.001 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.002 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 6.0000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000E+00 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4636E-004 | + | Cu 2 2 0.1724E-004 | + | Cu 3 3 0.1494E-004 | + | Bulk 0.4177E-004 | + | Total Quantum Efficiency (electrons/photon): 0.1203E-003 | + | Weighted Mean Transverse Energy (eV): 0.5011E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.003 (sec) + + | End of Photoemission Calculation | + | | + + Time to calculate Photoemission 0.788 (sec) + + +============================================================================+ + + + + OptaDOS: Execution complete on 25 Mar 2026 at 21:31:32 diff --git a/optados/test-suite/tests/testopt_photo_3s_gkgrid/.gitignore b/optados/test-suite/tests/testopt_photo_3s_gkgrid/.gitignore new file mode 100644 index 00000000..13788cd3 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_gkgrid/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.bands +*.tmprob_bin +*.gkgrid_bin \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.gkgrid_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.gkgrid_fmt.bz2 new file mode 120000 index 00000000..689b6a67 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.gkgrid_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.gkgrid_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.odi new file mode 100644 index 00000000..07a5c923 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : gkgrid + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_gkgrid/Makefile b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Makefile new file mode 100644 index 00000000..ce41bd39 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_gkgrid/Makefile @@ -0,0 +1,38 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt && rm $(SEEDNAME).log + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt && rm $(SEEDNAME).log + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt && rm $(SEEDNAME).log + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt && rm $(SEEDNAME).log + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.gkgrid_bin: %.gkgrid_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.gkgrid_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).gkgrid_fmt && ../../../od2od -i gkgrid_fmt -o gkgrid_bin $(SEEDNAME) && rm $(SEEDNAME).gkgrid_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_gkgrid/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_gkgrid/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..fa35e1f6 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_gkgrid/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,222 @@ + OptaDOS: Execution started on 25 Mar 2026 at 21:31:32 + Parallelised over 1 thread(s) + + +===========================================================================+ + | | + | OOO PPPP TTTTT AA DDD OOO SSS | + | O O P P T A A D D O O S | + | O O PPPP T AAAA D D O O SS | + | O O P T A A D D O O S | + | OOO P T A A DDD OOO SSS | + | | + +---------------------------------------------------------------------------+ + | | + | Welcome to OptaDOS version 1.3 | + | | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard | + | and Jonathan R. Yates | + | | + | Copyright (c) 2010-2022 | + | | + | Please cite: | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard and Jonathan Yates | + | Comp. Phys. Comm. 185, 5, 1477 (2014) | + | | + | Additionally when using the linear broadening: | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999) | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000) | + | | + | Additionally when using the adaptive broadening: | + | J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)| + | | + | in all your publications arising from your use of OptaDOS | + | | + +===========================================================================+ + + +------------------------------ JOB CONTROL ---------------------------------+ + | Output Density of States : False | + | Output Partial Density of States : False | + | Output Projected Bandstructure : False | + | Output Joint Density of States : False | + | Output Optical Response : False | + | Output Core-level Spectra : False | + | Photoemission Calculation : True | + | iprint level : 2 | + | Use CASTEP < 6.0 file format : False | + +-------------------------------- UNITS -------------------------------------+ + | Length Unit : Ang | + +-------------------------- SPECTRAL PARAMETERS -----------------------------+ + | Adaptive Width Smearing : True | + | Adaptive Smearing ratio : 0.40000 | + | Finite Bin Correction : True | + | Shift energy scale so fermi_energy=0 : False | + | Fermi energy : -0.98750 | + | Compute the band energy : True | + | Compute the band gap : True | + | JDOS bin spacing : 0.0100 eV | + | JDOS max energy bin : -1.0000 eV | + +-------------------------------- OPTICS ------------------------------------+ + | Geometry for Optics Calculation : Unpolarised | + | Direction of q-vector (un-normalised) : 1.00 1.00 0.00 | + | Include Intraband Contribution : False | + | Include Loss Function Broadening : False | + +----------------------- PHOTOEMISSION PARAMETERS ---------------------------+ + | Photoemission Model : 3-Step Model | + | Photoemission Final State : Bloch State | + | *** Including transmission probability across surface *** | + | Photon Energy (eV) : 6.0000 | + | Work Function (eV) : 4.2202 | + | Slab Max Z-Coord. (Ang) : 18.2820 | + | Slab Min Z-Coord. (Ang) : 7.5590 | + | Slab middle and layers will be inferred from boundaries, check printout! | + | IMFP Constant (Ang) : 5.3000 | + | Bulk cutoff dist. (int. multiple of IMFP) : 10.0 | + | Electric Field Strength (V/m) : 0.0000E+00 | + | Smearing Temperature (K) : 300.00 | + | Transverse Momentum Scheme : gkgrid | + | Theta - min - (deg) : 0.00 | + | Theta - max - (deg) : 90.00 | + | Phi - min - (deg) : 0.00 | + | Phi - max - (deg) : 90.00 | + +----------------------------------------------------------------------------+ + Time to read parameters 0.004 (sec) + Time to read band energies 0.000 (sec) + + +----------------------------------------------------------------------------+ + | Species Sites Total Atoms | + +----------------------------------------------------------------------------+ + | Cu 1 to 5 5 | + +----------------------------------------------------------------------------+ + + Lattice Vectors (Ang) + a_1 2.519427 0.000000 0.000000 + a_2 0.000000 2.519427 0.000000 + a_3 0.000000 0.000000 23.907520 + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.493895 0.000000 0.000000 + b_2 0.000000 2.493895 0.000000 + b_3 0.000000 0.000000 0.262812 + + Unit Cell Volume: 151.75328 (Ang^3) + + + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 65 | + | Grid size : 9 x 9 x 1 | + | Number of K-points : 4 | + | Spin-Polarised Calculation : False | + | Number of electrons : 55.00 | + +----------------------------------------------------------------------------+ + +============================================================================+ + + Photoemission Calculation + + +============================================================================+ + | | + +--------------------------- Setting Fermi Energy --------------------------+ + | Fermi energy from user : -0.9875 eV <- EfU + +----------------------------------------------------------------------------+ + + +------------------------------- Atomic Order ------------------------------+ + | Atom | Atom Order | Box/Layer | Atom Z-Coordinate (Ang) | + | Cu 1 1 16.4075200 | + | Cu 2 2 14.6260160 | + | Cu 3 3 12.8445120 | + | Cu 4 11.0630080 | + | Cu 5 9.2815040 | + +----------------------------------------------------------------------------+ + | Max number of atoms: 3 Total number of boxes: 3 | + | Volume of box for layer selection (Ang^3) : 11.30812 | + +----------------------------------------------------------------------------+ + + Time to calculate Band Energy Info 0.000 (sec) + + Reading optical matrix elements from file: Cu100_5L.ome_bin + Generated by CASTEP23.100 on '19:25:38 (GMT-0.0) 22nd March 2026' + + Time to read Optical Matrix Elements 0.002 (sec) + + Reading pdos weights from file: Cu100_5L.pdos_bin + Generated by CASTEP23.100 on '22:24:50 (GMT-0.0) 22nd March 2026' + +--------------------- Starting BOX/Layer # 1 of 3 ---------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.252 (sec) + + +--------------------- Starting BOX/Layer # 2 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.194 (sec) + + +--------------------- Starting BOX/Layer # 3 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.205 (sec) + + + Time to calculate Photoemission Optical Properties 0.705 (sec) + + +------------------ Starting Photoemission with 6.0000 eV ------------------+ + Reading gkgrid contributions from file: Cu100_5L.gkgrid_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Gkgrid Contributions 0.001 (sec) + + + Time to calculate Photoemission Angle 0.003 (sec) + + + Time to calculate Photoemission Escape 0.001 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.283094E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.280761E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.277298E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.594995E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.529909E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.469994E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.003 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.001 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.001 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.006 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 6.0000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000E+00 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1046E-004 | + | Cu 2 2 0.3463E-005 | + | Cu 3 3 0.3724E-005 | + | Bulk 0.1112E-004 | + | Total Quantum Efficiency (electrons/photon): 0.2877E-004 | + | Weighted Mean Transverse Energy (eV): 0.6516E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.013 (sec) + + | End of Photoemission Calculation | + | | + + Time to calculate Photoemission 0.721 (sec) + + +============================================================================+ + + + + OptaDOS: Execution complete on 25 Mar 2026 at 21:31:33 diff --git a/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/.gitignore b/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/Cu100_5L.odi new file mode 100644 index 00000000..28209c73 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : con +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : gkgrid + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/Makefile b/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/Makefile new file mode 100644 index 00000000..ce41bd39 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/Makefile @@ -0,0 +1,38 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt && rm $(SEEDNAME).log + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt && rm $(SEEDNAME).log + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt && rm $(SEEDNAME).log + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt && rm $(SEEDNAME).log + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.gkgrid_bin: %.gkgrid_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.gkgrid_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).gkgrid_fmt && ../../../od2od -i gkgrid_fmt -o gkgrid_bin $(SEEDNAME) && rm $(SEEDNAME).gkgrid_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..4488ecf6 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_invalid_imfp_choice_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 10:34:54 + Exiting....... + Error: value of photoemission imfp model not recognised in param_read \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_invalid_model_fail/.gitignore b/optados/test-suite/tests/testopt_photo_3s_invalid_model_fail/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_invalid_model_fail/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_invalid_model_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_invalid_model_fail/Cu100_5L.odi new file mode 100644 index 00000000..794e729e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_invalid_model_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 4step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : gkgrid + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_invalid_model_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_invalid_model_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..f63dcf30 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_invalid_model_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 08:12:00 + Exiting....... + Error: value of photoemission model not recognised in param_read \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_invalid_momentum_fail/.gitignore b/optados/test-suite/tests/testopt_photo_3s_invalid_momentum_fail/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_invalid_momentum_fail/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_invalid_momentum_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_invalid_momentum_fail/Cu100_5L.odi new file mode 100644 index 00000000..5dc26f9d --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_invalid_momentum_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystle + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_invalid_momentum_fail/Makefile b/optados/test-suite/tests/testopt_photo_3s_invalid_momentum_fail/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_invalid_momentum_fail/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_invalid_momentum_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_invalid_momentum_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..240da343 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_invalid_momentum_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 08:12:00 + Exiting....... + Error: value of photoemission momentum not recognised in param_read \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_layers/.gitignore b/optados/test-suite/tests/testopt_photo_3s_layers/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_layers/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.odi new file mode 100644 index 00000000..428994ba --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : layers +photo_imfp_value : 19.0 6.9 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_layers/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_layers/Makefile b/optados/test-suite/tests/testopt_photo_3s_layers/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_layers/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_layers/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_layers/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..654124a4 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_layers/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,226 @@ + OptaDOS: Execution started on 25 Mar 2026 at 22:07:44 + Parallelised over 1 thread(s) + + +===========================================================================+ + | | + | OOO PPPP TTTTT AA DDD OOO SSS | + | O O P P T A A D D O O S | + | O O PPPP T AAAA D D O O SS | + | O O P T A A D D O O S | + | OOO P T A A DDD OOO SSS | + | | + +---------------------------------------------------------------------------+ + | | + | Welcome to OptaDOS version 1.3 | + | | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard | + | and Jonathan R. Yates | + | | + | Copyright (c) 2010-2022 | + | | + | Please cite: | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard and Jonathan Yates | + | Comp. Phys. Comm. 185, 5, 1477 (2014) | + | | + | Additionally when using the linear broadening: | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999) | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000) | + | | + | Additionally when using the adaptive broadening: | + | J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)| + | | + | in all your publications arising from your use of OptaDOS | + | | + +===========================================================================+ + + +------------------------------ JOB CONTROL ---------------------------------+ + | Output Density of States : False | + | Output Partial Density of States : False | + | Output Projected Bandstructure : False | + | Output Joint Density of States : False | + | Output Optical Response : False | + | Output Core-level Spectra : False | + | Photoemission Calculation : True | + | iprint level : 2 | + | Use CASTEP < 6.0 file format : False | + +-------------------------------- UNITS -------------------------------------+ + | Length Unit : Ang | + +-------------------------- SPECTRAL PARAMETERS -----------------------------+ + | Adaptive Width Smearing : True | + | Adaptive Smearing ratio : 0.40000 | + | Finite Bin Correction : True | + | Shift energy scale so fermi_energy=0 : False | + | Fermi energy : -0.98750 | + | Compute the band energy : True | + | Compute the band gap : True | + | JDOS bin spacing : 0.0100 eV | + | JDOS max energy bin : -1.0000 eV | + +-------------------------------- OPTICS ------------------------------------+ + | Geometry for Optics Calculation : Unpolarised | + | Direction of q-vector (un-normalised) : 1.00 1.00 0.00 | + | Include Intraband Contribution : False | + | Include Loss Function Broadening : False | + +----------------------- PHOTOEMISSION PARAMETERS ---------------------------+ + | Photoemission Model : 3-Step Model | + | Photoemission Final State : Bloch State | + | *** Including transmission probability across surface *** | + | Photon Energy (eV) : 6.0000 | + | Work Function (eV) : 4.2202 | + | Slab Max Z-Coord. (Ang) : 18.2820 | + | Slab Min Z-Coord. (Ang) : 7.5590 | + | Slab middle and layers will be inferred from boundaries, check printout! | + | Layer by Layer IMFP Constants (Ang) : Layer values provided by user | + | will be printed later | + | Bulk cutoff dist. (int. multiple of IMFP) : 10.0 | + | Electric Field Strength (V/m) : 0.0000E+00 | + | Smearing Temperature (K) : 300.00 | + | Transverse Momentum Scheme : crystal | + | Theta - min - (deg) : 0.00 | + | Theta - max - (deg) : 90.00 | + | Phi - min - (deg) : 0.00 | + | Phi - max - (deg) : 90.00 | + +----------------------------------------------------------------------------+ + Time to read parameters 0.001 (sec) + Time to read band energies 0.000 (sec) + + +----------------------------------------------------------------------------+ + | Species Sites Total Atoms | + +----------------------------------------------------------------------------+ + | Cu 1 to 5 5 | + +----------------------------------------------------------------------------+ + + Lattice Vectors (Ang) + a_1 2.519427 0.000000 0.000000 + a_2 0.000000 2.519427 0.000000 + a_3 0.000000 0.000000 23.907520 + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.493895 0.000000 0.000000 + b_2 0.000000 2.493895 0.000000 + b_3 0.000000 0.000000 0.262812 + + Unit Cell Volume: 151.75328 (Ang^3) + + + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 65 | + | Grid size : 9 x 9 x 1 | + | Number of K-points : 4 | + | Spin-Polarised Calculation : False | + | Number of electrons : 55.00 | + +----------------------------------------------------------------------------+ + +============================================================================+ + + Photoemission Calculation + + +============================================================================+ + | | + +--------------------------- Setting Fermi Energy --------------------------+ + | Fermi energy from user : -0.9875 eV <- EfU + +----------------------------------------------------------------------------+ + + +------------------------------- Atomic Order ------------------------------+ + | Atom | Atom Order | Box/Layer | Atom Z-Coordinate (Ang) | + | Cu 1 1 16.4075200 | + | Cu 2 2 14.6260160 | + | Cu 3 3 12.8445120 | + | Cu 4 11.0630080 | + | Cu 5 9.2815040 | + +----------------------------------------------------------------------------+ + | Max number of atoms: 3 Total number of boxes: 3 | + | Volume of box for layer selection (Ang^3) : 11.30812 | + +----------------------------------------------------------------------------+ + + Time to calculate Band Energy Info 0.000 (sec) + + Reading optical matrix elements from file: Cu100_5L.ome_bin + Generated by CASTEP23.100 on '19:25:38 (GMT-0.0) 22nd March 2026' + + Time to read Optical Matrix Elements 0.001 (sec) + + Reading pdos weights from file: Cu100_5L.pdos_bin + Generated by CASTEP23.100 on '22:24:50 (GMT-0.0) 22nd March 2026' + +--------------------- Starting BOX/Layer # 1 of 3 ---------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.175 (sec) + + +--------------------- Starting BOX/Layer # 2 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.180 (sec) + + +--------------------- Starting BOX/Layer # 3 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.150 (sec) + + + Time to calculate Photoemission Optical Properties 0.538 (sec) + + +------------------ Starting Photoemission with 6.0000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + +--------------- User Supplied and Calculated IMFP Constants ----------------+ + | Atom | Atom Order | Layer | Layer Thickness | User Input IMFP | Calc. IMFP | + | Cu 1 1 0.178150E+001 19.0000 19.0000 | + | Cu 2 2 0.178150E+001 6.9000 12.9500 | + | Cu 3 3 0.178150E+001 5.3000 10.4000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 58 | + | Vol. per layer = 11.3081 | + | Total Volume = 655.8709 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.283094E+00 P_esc = 0.598161E+00 | + | Layer # 2 I_light = 0.280761E+00 P_esc = 0.503993E+00 | + | Layer # 3 I_light = 0.277298E+00 P_esc = 0.424649E+00 | + | ...... | + | Layer # 56 I_light = 0.385419E-03 P_esc = 0.484339E-04 | + | Layer # 57 I_light = 0.304448E-03 P_esc = 0.408089E-04 | + | Layer # 58 I_light = 0.239494E-03 P_esc = 0.343844E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.001 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 6.0000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000E+00 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4636E-004 | + | Cu 2 2 0.2147E-004 | + | Cu 3 3 0.2156E-004 | + | Bulk 0.1153E-003 | + | Total Quantum Efficiency (electrons/photon): 0.2047E-003 | + | Weighted Mean Transverse Energy (eV): 0.5165E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.002 (sec) + + | End of Photoemission Calculation | + | | + + Time to calculate Photoemission 0.541 (sec) + + +============================================================================+ + + + + OptaDOS: Execution complete on 25 Mar 2026 at 22:07:44 diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/.gitignore b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/.gitignore new file mode 100644 index 00000000..c9c11628 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/.gitignore @@ -0,0 +1,8 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin +*.odo \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.odi new file mode 100644 index 00000000..03ba3a26 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.odi @@ -0,0 +1,41 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_output : qe_tensor + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Makefile b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..e54325cc --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_mpi/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,28 @@ +## OptaDOS Photoemission: Printing Full QE tensor on 23 Mar 2026 at 17:59:30 +## Seedname: Cu100_5L +## Photoemission Model: 3step +## Transverse Momentum Model : crystal +## Photon Energy [eV]: 6.000 +## Optics Geometry : unpolar +## Optics q-dir vector [unnormalised] : 1.00000 1.00000 0.00000 +## Find band energies and fractional k-point coordinates in: Cu100_5L.bands +## (Reduced) QE Matrix where each row contains the contributions from each band +## at a certain k-point, spin, and atom +## (Reduced) QE Matrix Shape: ( 65 1 4 3 ) + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.56644892E-006 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.70232806E-014 9.67710180E-014 1.34422211E-011 1.34400016E-011 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.96918145E-005 3.92629482E-013 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 2.51054021E-005 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 4.38540748E-007 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.08801224E-015 8.87840043E-015 6.75507651E-012 6.75395884E-012 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 8.39215022E-006 1.45853597E-013 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 8.41170062E-006 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 3.81219276E-007 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 2.52845849E-019 2.22652703E-015 4.56230929E-012 4.56155177E-012 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 5.39765445E-006 1.74912285E-013 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 9.16073281E-006 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 +## Bulk Contribution: + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 4.48564322E-006 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 6.08759096E-017 4.84318069E-023 0.00000000E+000 0.00000000E+000 6.03769059E-019 5.31671030E-015 1.08943105E-011 1.08925016E-011 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 2.58059560E-016 4.40301105E-014 1.47576859E-008 1.42126380E-005 5.70126184E-007 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 2.24831529E-005 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_serial/.gitignore b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/.gitignore new file mode 100644 index 00000000..c9c11628 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/.gitignore @@ -0,0 +1,8 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin +*.odo \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.odi new file mode 100644 index 00000000..03ba3a26 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.odi @@ -0,0 +1,41 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_output : qe_tensor + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Makefile b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_qemat_serial/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..e54325cc --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_qemat_serial/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,28 @@ +## OptaDOS Photoemission: Printing Full QE tensor on 23 Mar 2026 at 17:59:30 +## Seedname: Cu100_5L +## Photoemission Model: 3step +## Transverse Momentum Model : crystal +## Photon Energy [eV]: 6.000 +## Optics Geometry : unpolar +## Optics q-dir vector [unnormalised] : 1.00000 1.00000 0.00000 +## Find band energies and fractional k-point coordinates in: Cu100_5L.bands +## (Reduced) QE Matrix where each row contains the contributions from each band +## at a certain k-point, spin, and atom +## (Reduced) QE Matrix Shape: ( 65 1 4 3 ) + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.56644892E-006 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.70232806E-014 9.67710180E-014 1.34422211E-011 1.34400016E-011 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.96918145E-005 3.92629482E-013 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 2.51054021E-005 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 4.38540748E-007 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.08801224E-015 8.87840043E-015 6.75507651E-012 6.75395884E-012 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 8.39215022E-006 1.45853597E-013 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 8.41170062E-006 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 3.81219276E-007 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 2.52845849E-019 2.22652703E-015 4.56230929E-012 4.56155177E-012 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 5.39765445E-006 1.74912285E-013 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 9.16073281E-006 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 +## Bulk Contribution: + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 4.48564322E-006 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 6.08759096E-017 4.84318069E-023 0.00000000E+000 0.00000000E+000 6.03769059E-019 5.31671030E-015 1.08943105E-011 1.08925016E-011 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 2.58059560E-016 4.40301105E-014 1.47576859E-008 1.42126380E-005 5.70126184E-007 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 2.24831529E-005 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/.gitignore b/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/Cu100_5L.odi new file mode 100644 index 00000000..2fede33a --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +# photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/Makefile b/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..3363f698 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_imfp_value_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 08:12:02 + Exiting....... + Error: IMFP choice set to const, but no value was found in input \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/.gitignore b/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/Cu100_5L.odi new file mode 100644 index 00000000..7b1d5d36 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +# photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/Makefile b/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..81a5584f --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_photon_energy_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 08:12:03 + Exiting....... + Error: please set photon energy for photoemission calculation \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/.gitignore b/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/Cu100_5L.odi new file mode 100644 index 00000000..301f3433 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +# photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/Makefile b/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..6ef37ac9 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_slab_max_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 08:12:03 + Exiting....... + Error: the supplied slab_max value is less than the slab_min value, max > min must be true diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/.gitignore b/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/Cu100_5L.odi new file mode 100644 index 00000000..a76ae37b --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +# photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/Makefile b/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..4650d36c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_slab_min_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 08:12:03 + Exiting....... + Error: both slab middle < 0 and slab min < 0, so something is wrong with the slab boundaries diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/.gitignore b/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/.gitignore new file mode 100644 index 00000000..430ccdf3 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/.gitignore @@ -0,0 +1,8 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin +*.odo diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/Cu100_5L.odi new file mode 100644 index 00000000..912a2944 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +# task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/Makefile b/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..9e6ad89f --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_task_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 08:12:03 + Exiting....... + Error: no task was found in odi file. A task must be set! \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/.gitignore b/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/Cu100_5L.odi new file mode 100644 index 00000000..482ccf25 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +# photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/Makefile b/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..e330fc58 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_rm_work_function_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 08:12:03 + Exiting....... + Error: work function not found, please set workfunction for photoemission calculation \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep/.gitignore b/optados/test-suite/tests/testopt_photo_3s_sweep/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.odi new file mode 100644 index 00000000..b04f1c15 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photo_energy_sweep + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep/Makefile b/optados/test-suite/tests/testopt_photo_3s_sweep/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_sweep/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..f77554f4 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,11219 @@ + OptaDOS: Execution started on 26 Mar 2026 at 15:31:13 + Parallelised over 1 thread(s) + + +===========================================================================+ + | | + | OOO PPPP TTTTT AA DDD OOO SSS | + | O O P P T A A D D O O S | + | O O PPPP T AAAA D D O O SS | + | O O P T A A D D O O S | + | OOO P T A A DDD OOO SSS | + | | + +---------------------------------------------------------------------------+ + | | + | Welcome to OptaDOS version 1.3 | + | | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard | + | and Jonathan R. Yates | + | | + | Copyright (c) 2010-2022 | + | | + | Please cite: | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard and Jonathan Yates | + | Comp. Phys. Comm. 185, 5, 1477 (2014) | + | | + | Additionally when using the linear broadening: | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999) | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000) | + | | + | Additionally when using the adaptive broadening: | + | J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)| + | | + | in all your publications arising from your use of OptaDOS | + | | + +===========================================================================+ + + +------------------------------ JOB CONTROL ---------------------------------+ + | Output Density of States : False | + | Output Partial Density of States : False | + | Output Projected Bandstructure : False | + | Output Joint Density of States : False | + | Output Optical Response : False | + | Output Core-level Spectra : False | + | Photoemission Calculation : True | + | iprint level : 2 | + | Use CASTEP < 6.0 file format : False | + +-------------------------------- UNITS -------------------------------------+ + | Length Unit : Ang | + +-------------------------- SPECTRAL PARAMETERS -----------------------------+ + | Adaptive Width Smearing : True | + | Adaptive Smearing ratio : 0.40000 | + | Finite Bin Correction : True | + | Shift energy scale so fermi_energy=0 : False | + | Fermi energy : -0.98750 | + | Compute the band energy : True | + | Compute the band gap : True | + | JDOS bin spacing : 0.0100 eV | + | JDOS max energy bin : -1.0000 eV | + +-------------------------------- OPTICS ------------------------------------+ + | Geometry for Optics Calculation : Unpolarised | + | Direction of q-vector (un-normalised) : 1.00 1.00 0.00 | + | Include Intraband Contribution : False | + | Include Loss Function Broadening : False | + +----------------------- PHOTOEMISSION PARAMETERS ---------------------------+ + | Photoemission Model : 3-Step Model | + | Photoemission Final State : Bloch State | + | *** Including transmission probability across surface *** | + | Photon Energy Sweep : 4.0000 -> 6.0000 eV | + | Work Function (eV) : 4.2202 | + | Slab Max Z-Coord. (Ang) : 18.2820 | + | Slab Min Z-Coord. (Ang) : 7.5590 | + | Slab middle and layers will be inferred from boundaries, check printout! | + | IMFP Constant (Ang) : 5.3000 | + | Bulk cutoff dist. (int. multiple of IMFP) : 10.0 | + | Electric Field Strength (V/m) : 0.0000 | + | Smearing Temperature (K) : 300.00 | + | Transverse Momentum Scheme : crystal | + | Theta - min - (deg) : 0.00 | + | Theta - max - (deg) : 90.00 | + | Phi - min - (deg) : 0.00 | + | Phi - max - (deg) : 90.00 | + +----------------------------------------------------------------------------+ + Time to read parameters 0.001 (sec) + Time to read band energies 0.000 (sec) + + +----------------------------------------------------------------------------+ + | Species Sites Total Atoms | + +----------------------------------------------------------------------------+ + | Cu 1 to 5 5 | + +----------------------------------------------------------------------------+ + + Lattice Vectors (Ang) + a_1 2.519427 0.000000 0.000000 + a_2 0.000000 2.519427 0.000000 + a_3 0.000000 0.000000 23.907520 + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.493895 0.000000 0.000000 + b_2 0.000000 2.493895 0.000000 + b_3 0.000000 0.000000 0.262812 + + Unit Cell Volume: 151.75328 (Ang^3) + + + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 65 | + | Grid size : 9 x 9 x 1 | + | Number of K-points : 4 | + | Spin-Polarised Calculation : False | + | Number of electrons : 55.00 | + +----------------------------------------------------------------------------+ + +============================================================================+ + + Photoemission Calculation + + +============================================================================+ + | | + +--------------------------- Setting Fermi Energy --------------------------+ + | Fermi energy from user : -0.9875 eV <- EfU + +----------------------------------------------------------------------------+ + + +------------------------------- Atomic Order ------------------------------+ + | Atom | Atom Order | Box/Layer | Atom Z-Coordinate (Ang) | + | Cu 1 1 16.4075200 | + | Cu 2 2 14.6260160 | + | Cu 3 3 12.8445120 | + | Cu 4 11.0630080 | + | Cu 5 9.2815040 | + +----------------------------------------------------------------------------+ + | Max number of atoms: 3 Total number of boxes: 3 | + | Volume of box for layer selection (Ang^3) : 11.30812 | + +----------------------------------------------------------------------------+ + + Time to calculate Band Energy Info 0.000 (sec) + + Reading optical matrix elements from file: Cu100_5L.ome_bin + Generated by CASTEP23.100 on '19:25:38 (GMT-0.0) 22nd March 2026' + + Time to read Optical Matrix Elements 0.001 (sec) + + Reading pdos weights from file: Cu100_5L.pdos_bin + Generated by CASTEP23.100 on '22:24:50 (GMT-0.0) 22nd March 2026' + +--------------------- Starting BOX/Layer # 1 of 3 ---------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.091 (sec) + + +--------------------- Starting BOX/Layer # 2 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.099 (sec) + + +--------------------- Starting BOX/Layer # 3 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.092 (sec) + + + Time to calculate Photoemission Optical Properties 0.302 (sec) + + +------------------ Starting Photoemission with 4.0000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.189993E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.184668E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.176958E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.893800E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.600310E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.397500E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.001 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.189993E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.184668E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.176958E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.893800E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.600310E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.397500E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190053E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.184734E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.177034E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.901686E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.605988E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.401521E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190214E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.184907E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.177223E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.917805E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.617595E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.409743E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190320E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185018E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.177342E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.926171E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.623618E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.414011E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190447E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185150E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.177480E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.934820E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.629845E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.418422E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190447E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185150E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.177480E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.934820E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.629845E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.418422E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190777E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185489E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.177830E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.953207E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.643081E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.427799E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190986E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185701E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.178046E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.963071E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.650179E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.432827E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.191229E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185946E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.178295E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.973484E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.657673E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.438135E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.191229E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185946E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.178295E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.973484E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.657673E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.438135E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.191829E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.186550E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.178903E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.996416E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.674173E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.449824E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.192196E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.186917E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.179270E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.100932E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.683459E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.456404E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.192613E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.187335E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.179688E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.102369E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.693805E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.463740E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.192613E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.187335E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.179688E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.102369E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.693805E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.463740E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1751E-024 | + | Total Quantum Efficiency (electrons/photon): 0.1751E-024 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.193658E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.188383E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.180738E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.106182E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.721319E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.483288E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.4740E-020 | + | Total Quantum Efficiency (electrons/photon): 0.4740E-020 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.194402E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.189126E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.181481E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.108777E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.740064E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.496622E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.6270E-018 | + | Total Quantum Efficiency (electrons/photon): 0.6270E-018 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.195386E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.190083E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.182397E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.109200E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.742876E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.498464E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2629E-016 | + | Total Quantum Efficiency (electrons/photon): 0.2629E-016 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.195386E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.190083E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.182397E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.109200E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.742876E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.498464E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2930E-015 | + | Total Quantum Efficiency (electrons/photon): 0.2930E-015 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.196366E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.190954E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.183114E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.101173E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.684123E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.456178E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1459E-014 | + | Total Quantum Efficiency (electrons/photon): 0.1459E-014 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.196709E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.191302E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.183470E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.102882E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.696455E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.464937E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1939E-014 | + | Total Quantum Efficiency (electrons/photon): 0.1939E-014 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.197542E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.192143E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.184320E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.106429E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.722057E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.483130E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.8181E-015 | + | Total Quantum Efficiency (electrons/photon): 0.8181E-015 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.197542E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.192143E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.184320E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.106429E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.722057E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.483130E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.5012E-014 | + | Total Quantum Efficiency (electrons/photon): 0.5012E-014 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.199670E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.194252E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.186398E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.111710E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.760006E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.509999E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.4639E-017 | + | Total Quantum Efficiency (electrons/photon): 0.4639E-017 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.200851E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.195414E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.187533E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.113819E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.775092E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.520635E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.6229E-019 | + | Total Quantum Efficiency (electrons/photon): 0.6229E-019 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.202126E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.196667E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.188752E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.115853E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.789609E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.530851E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2651E-021 | + | Total Quantum Efficiency (electrons/photon): 0.2651E-021 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.202126E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.196667E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.188752E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.115853E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.789609E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.530851E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.8926E-021 | + | Total Quantum Efficiency (electrons/photon): 0.8926E-021 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.203507E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.198021E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.190068E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.117876E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.804027E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.540981E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.206623E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.201073E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.193027E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.122015E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.833456E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.561616E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.208381E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.202794E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.194693E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.124169E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.848734E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.572308E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.210290E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.204661E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.196499E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.126397E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.864524E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.583344E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.210290E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.204661E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.196499E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.126397E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.864524E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.583344E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.214623E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.208897E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.200592E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.131134E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.898011E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.606704E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.217086E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.211303E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.202915E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.133671E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.915915E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.619169E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.219779E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.213932E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.205452E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.136345E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.934755E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.632269E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.219779E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.213932E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.205452E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.136345E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.934755E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.632269E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.225980E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.219985E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.211289E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.142193E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.975873E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.660801E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.229569E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.223486E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.214663E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.145425E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.998557E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.676511E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.233553E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.227373E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.218408E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.148915E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.102301E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.693426E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.233553E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.227373E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.218408E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.148915E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.102301E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.693426E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.243007E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.236592E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.227286E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.156883E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.107875E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.731906E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.248678E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.242121E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.232609E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.161511E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.111107E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.754181E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.255166E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.248446E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.238697E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.166707E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.114732E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.779143E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.255166E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.248446E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.238697E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.166707E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.114732E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.779143E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.271469E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.264336E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.253986E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.179459E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.123615E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.840232E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.281940E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.274541E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.263805E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.187505E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.129216E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.878705E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.294641E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.286918E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.275711E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.197178E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.135945E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.924907E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.294641E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.286918E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.275711E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.197178E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.135945E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.924907E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.330509E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.321869E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.309331E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.224252E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.154769E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.105410E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.357077E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.347758E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.334233E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.244234E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.168660E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.114942E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.393756E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.383498E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.368611E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.271841E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.187855E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.128114E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.393756E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.383498E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.368611E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.271841E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.187855E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.128114E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.447236E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.435611E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.418738E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.312253E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.215961E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.147410E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3838E-013 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.4684E-015 | + | Bulk 0.1027E-014 | + | Total Quantum Efficiency (electrons/photon): 0.3988E-013 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.662187E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.645090E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.620269E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.478147E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.331526E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.226878E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1923E-007 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.2348E-009 | + | Bulk 0.5152E-009 | + | Total Quantum Efficiency (electrons/photon): 0.1998E-007 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.822564E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.801450E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.770790E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.611400E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.424830E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.291378E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3101E-005 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.3786E-007 | + | Bulk 0.8314E-007 | + | Total Quantum Efficiency (electrons/photon): 0.3222E-005 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.847768E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.826221E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.794922E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.661711E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.461461E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.317696E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1526E-003 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1863E-005 | + | Bulk 0.4097E-005 | + | Total Quantum Efficiency (electrons/photon): 0.1586E-003 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.731250E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.712916E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.686273E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.610055E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.427546E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.295858E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2312E-002 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.2824E-004 | + | Bulk 0.6217E-004 | + | Total Quantum Efficiency (electrons/photon): 0.2402E-002 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.547680E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.533781E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.513590E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.430566E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.300427E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.206945E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1119E-001 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1367E-003 | + | Bulk 0.3006E-003 | + | Total Quantum Efficiency (electrons/photon): 0.1163E-001 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.374492E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.364350E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.349649E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.211723E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.144156E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.968131E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1823E-001 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.2225E-003 | + | Bulk 0.4856E-003 | + | Total Quantum Efficiency (electrons/photon): 0.1894E-001 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.292813E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.284523E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.272526E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.130436E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.872513E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.575322E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1249E-001 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1523E-003 | + | Bulk 0.3306E-003 | + | Total Quantum Efficiency (electrons/photon): 0.1297E-001 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.292813E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.284523E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.272526E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.130436E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.872513E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.575322E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1249E-001 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1523E-003 | + | Bulk 0.3306E-003 | + | Total Quantum Efficiency (electrons/photon): 0.1297E-001 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.744241E-01 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.723752E-01 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.694071E-01 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.385840E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.261022E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.174134E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1208E-003 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1474E-005 | + | Bulk 0.3211E-005 | + | Total Quantum Efficiency (electrons/photon): 0.1255E-003 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.703042E-01 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.683978E-01 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.656347E-01 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.394857E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.268715E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.180373E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4967E-005 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.6063E-007 | + | Bulk 0.1323E-006 | + | Total Quantum Efficiency (electrons/photon): 0.5160E-005 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.854943E-01 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.831949E-01 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.798612E-01 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.501189E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.342164E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.230435E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.9674E-007 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1181E-008 | + | Bulk 0.2580E-008 | + | Total Quantum Efficiency (electrons/photon): 0.1005E-006 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.854943E-01 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.831949E-01 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.798612E-01 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.501189E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.342164E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.230435E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.9674E-007 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1181E-008 | + | Bulk 0.2580E-008 | + | Total Quantum Efficiency (electrons/photon): 0.1005E-006 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.109927E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.106996E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.102746E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.674237E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.461854E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.312125E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1589E-011 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1941E-013 | + | Bulk 0.4244E-013 | + | Total Quantum Efficiency (electrons/photon): 0.1651E-011 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.119449E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.116274E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.111668E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.743547E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.509890E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.344980E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1377E-014 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1682E-016 | + | Bulk 0.3680E-016 | + | Total Quantum Efficiency (electrons/photon): 0.1431E-014 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.127801E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.124411E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.119495E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.805458E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.552855E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.374406E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.127801E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.124411E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.119495E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.805458E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.552855E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.374406E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.142048E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.138296E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.132853E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.914341E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.628575E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.426377E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.148305E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.144396E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.138724E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.963894E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.663117E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.450142E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.154158E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.150102E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.144216E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.101148E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.696346E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.473044E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.154158E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.150102E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.144216E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.101148E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.696346E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.473044E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.165022E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.160696E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.154418E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.110373E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.760940E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.517687E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.170182E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.165730E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.159269E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.114967E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.793199E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.540049E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.175247E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.170671E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.164031E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.119626E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.825978E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.562816E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.175247E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.170671E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.164031E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.119626E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.825978E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.562816E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.180271E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.175574E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.168758E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.124405E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.859669E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.586264E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190412E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185475E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.178308E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.134549E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.931404E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.636342E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.195638E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.190578E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.183233E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.140037E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.970321E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.663589E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.201044E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.195858E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.188329E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.145892E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.101192E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.692768E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.206692E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.201376E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.193658E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.152192E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.105677E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.724282E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.212653E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.207201E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.199284E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.159029E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.110551E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.758591E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.219005E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.213409E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.205282E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.166503E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.115889E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.796232E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.225839E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.220089E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.211737E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.174739E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.121779E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.837832E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.225839E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.220089E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.211737E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.174739E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.121779E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.837832E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.241383E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.235285E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.226425E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.194086E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.135650E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.936023E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.250348E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.244051E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.234900E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.205566E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.143898E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.994544E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.260311E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.253793E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.244320E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.218555E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.153243E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.106095E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.260311E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.253793E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.244320E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.218555E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.153243E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.106095E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.283959E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.276920E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.266687E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.250224E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.176079E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.122359E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.298060E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.290712E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.280028E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.269613E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.190092E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.132363E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.313980E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.306284E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.295092E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.291934E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.206251E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.143919E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.313980E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.306284E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.295092E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.291934E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.206251E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.143919E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.352184E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.343659E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.331257E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.347353E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.246482E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.172774E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.374847E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.365834E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.352720E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.381508E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.271351E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.190666E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.400017E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.390467E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.376568E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.420634E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.299905E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.211260E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.400017E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.390467E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.376568E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.420634E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.299905E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.211260E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.457435E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.446676E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.431011E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.515141E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.369162E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.261421E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.488905E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.477497E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.460881E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.570567E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.409966E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.291113E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.521252E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.509187E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.491611E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.630839E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.454498E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.323639E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.521252E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.509187E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.491611E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.630839E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.454498E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.323639E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.553429E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.540725E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.522214E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.694918E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.502037E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.358505E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.612467E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.598643E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.578490E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.828243E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.601661E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.432104E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.637115E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.622856E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.602063E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.893799E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.651056E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.468901E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.657492E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.642900E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.621616E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.956236E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.698403E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.504398E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.673303E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.658482E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.636860E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.101411E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.742602E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.537765E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.684611E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.669660E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.647845E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.106636E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.782814E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.568352E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.691745E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.676753E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.654872E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.111228E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.818447E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.595677E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.695191E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.680231E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.658393E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.115141E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.849108E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.619402E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.695191E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.680231E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.658393E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.115141E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.849108E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.619402E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.693194E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.678462E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.656948E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.120853E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.894631E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.655190E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.688783E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.674219E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.652950E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.122642E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.909296E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.667011E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1543E-018 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1891E-020 | + | Bulk 0.4238E-020 | + | Total Quantum Efficiency (electrons/photon): 0.1605E-018 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.682690E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.668319E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.647327E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.123730E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.918576E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.674737E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.9793E-016 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1200E-017 | + | Bulk 0.2689E-017 | + | Total Quantum Efficiency (electrons/photon): 0.1018E-015 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.675281E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.661116E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.640422E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.124139E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.922587E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.678425E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2282E-013 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.2794E-015 | + | Bulk 0.6265E-015 | + | Total Quantum Efficiency (electrons/photon): 0.2372E-013 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.666858E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.652906E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.632523E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.123901E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.921546E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.678214E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1952E-011 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.2389E-013 | + | Bulk 0.5360E-013 | + | Total Quantum Efficiency (electrons/photon): 0.2030E-011 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.657668E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.643932E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.623864E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.123060E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.915767E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.674327E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.6138E-010 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.7509E-012 | + | Bulk 0.1685E-011 | + | Total Quantum Efficiency (electrons/photon): 0.6382E-010 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.647912E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.634392E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.614639E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.121669E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.905659E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.667067E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.7092E-009 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.8671E-011 | + | Bulk 0.1946E-010 | + | Total Quantum Efficiency (electrons/photon): 0.7373E-009 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.637754E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.624447E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.605005E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.119794E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.891715E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.656811E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3012E-008 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.3681E-010 | + | Bulk 0.8258E-010 | + | Total Quantum Efficiency (electrons/photon): 0.3131E-008 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.637754E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.624447E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.605005E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.119794E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.891715E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.656811E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3012E-008 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.3681E-010 | + | Bulk 0.8258E-010 | + | Total Quantum Efficiency (electrons/photon): 0.3131E-008 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.616735E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.603840E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.585000E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.114879E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.854598E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.629066E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2699E-008 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.3295E-010 | + | Bulk 0.7393E-010 | + | Total Quantum Efficiency (electrons/photon): 0.2806E-008 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.606066E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.593369E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.574820E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.111994E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.832641E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.612526E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.5698E-009 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.6953E-011 | + | Bulk 0.1559E-010 | + | Total Quantum Efficiency (electrons/photon): 0.5924E-009 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.595390E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.582885E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.564619E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.108926E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.809230E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.594847E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4424E-010 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.5395E-012 | + | Bulk 0.1210E-011 | + | Total Quantum Efficiency (electrons/photon): 0.4599E-010 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.584762E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.572445E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.554455E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.105748E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.784945E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.576481E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1263E-011 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1540E-013 | + | Bulk 0.3452E-013 | + | Total Quantum Efficiency (electrons/photon): 0.1313E-011 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.574227E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.562095E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.544374E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.102527E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.760316E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.557845E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1327E-013 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1616E-015 | + | Bulk 0.3622E-015 | + | Total Quantum Efficiency (electrons/photon): 0.1379E-013 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.563823E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.551871E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.534415E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.993223E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.735816E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.539310E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.5125E-016 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.6241E-018 | + | Bulk 0.1398E-017 | + | Total Quantum Efficiency (electrons/photon): 0.5327E-016 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.553578E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.541803E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.524609E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.961856E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.711851E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.521193E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.7283E-019 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.8864E-021 | + | Bulk 0.1985E-020 | + | Total Quantum Efficiency (electrons/photon): 0.7570E-019 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.543515E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.531916E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.514980E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.931595E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.688758E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.503758E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.533653E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.522228E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.505547E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.902787E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.666810E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.487214E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.524005E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.512753E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.496327E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.875697E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.646214E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.471721E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.514583E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.503504E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.487331E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.850522E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.627123E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.457397E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.505393E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.494487E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.478568E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.827395E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.609638E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.444318E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.496442E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.485709E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.470043E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.806396E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.593820E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.432528E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.487731E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.477172E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.461759E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.787559E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.579692E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.422046E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.479262E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.468875E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.453717E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.770882E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.567254E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.412866E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.471031E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.460819E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.445915E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.756335E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.556478E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.404969E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.463036E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.452999E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.438349E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.743867E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.547324E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.398323E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.455272E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.445409E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.431014E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.733410E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.539741E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.392887E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.447729E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.438042E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.423902E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.724887E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.533667E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.388616E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.440399E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.430887E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.417002E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.718216E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.529041E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.385463E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.433269E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.423932E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.410303E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.713316E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.525802E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.383382E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.426327E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.417166E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.403791E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.710110E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.523892E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.382332E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.419558E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.410572E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.397452E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.708531E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.523262E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.382277E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.412944E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.404134E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.391269E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.708524E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.523874E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.383192E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.412944E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.404134E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.391269E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.708524E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.523874E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.383192E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.400119E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.391661E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.379308E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.713126E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.528769E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.387905E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.393873E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.385593E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.373497E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.717762E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.533084E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.391740E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.387718E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.379617E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.367780E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.724046E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.538729E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.396634E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.381643E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.373721E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.362146E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.732133E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.545836E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.402699E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.375639E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.367900E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.356589E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.742293E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.554631E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.410121E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.369708E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.362154E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.351112E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.754997E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.565502E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.419219E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1151E-020 | + | Total Quantum Efficiency (electrons/photon): 0.1151E-020 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.363869E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.356505E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.345737E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.771066E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.579126E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.430542E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2976E-018 | + | Total Quantum Efficiency (electrons/photon): 0.2976E-018 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.358176E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.351005E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.340518E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.791668E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.596464E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.444871E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.001 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2438E-016 | + | Total Quantum Efficiency (electrons/photon): 0.2438E-016 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.352735E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.345759E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.335555E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.817343E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.617972E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.462590E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.6332E-015 | + | Total Quantum Efficiency (electrons/photon): 0.6332E-015 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.347668E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.340873E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.330930E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.842400E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.639033E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.480002E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.5218E-014 | + | Total Quantum Efficiency (electrons/photon): 0.5218E-014 | + | Weighted Mean Transverse Energy (eV): 0.6208E-003 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.342812E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.336148E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.326394E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.847156E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.643581E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.484151E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1370E-013 | + | Total Quantum Efficiency (electrons/photon): 0.1370E-013 | + | Weighted Mean Transverse Energy (eV): 0.4913E-002 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.337260E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.330672E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.321030E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.818243E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.620768E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.466328E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1306E-013 | + | Total Quantum Efficiency (electrons/photon): 0.1306E-013 | + | Weighted Mean Transverse Energy (eV): 0.8388E-001 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.330036E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.323549E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.314058E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.782697E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.592798E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.444538E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2669E-013 | + | Total Quantum Efficiency (electrons/photon): 0.2669E-013 | + | Weighted Mean Transverse Energy (eV): 0.5215E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.321707E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.315421E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.306223E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.780168E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.591863E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.444600E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2368E-012 | + | Total Quantum Efficiency (electrons/photon): 0.2368E-012 | + | Weighted Mean Transverse Energy (eV): 0.5845E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.314094E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.308077E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.299268E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.819959E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.625464E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.472511E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1852E-011 | + | Total Quantum Efficiency (electrons/photon): 0.1852E-011 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.308141E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.302393E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.293971E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.885608E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.680382E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.517816E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1144E-010 | + | Total Quantum Efficiency (electrons/photon): 0.1144E-010 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.303428E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.297919E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.289843E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.959706E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.742572E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.569325E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.5570E-010 | + | Total Quantum Efficiency (electrons/photon): 0.5570E-010 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.299468E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.294171E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.286399E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.103542E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.806472E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.622567E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2134E-009 | + | Total Quantum Efficiency (electrons/photon): 0.2134E-009 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.296292E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.291171E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.283655E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.110781E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.867885E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.674021E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.6434E-009 | + | Total Quantum Efficiency (electrons/photon): 0.6434E-009 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.294151E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.289155E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.281820E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.116486E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.916484E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.714917E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1528E-008 | + | Total Quantum Efficiency (electrons/photon): 0.1528E-008 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.293438E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.288496E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.281238E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.119381E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.941146E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.735680E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2862E-008 | + | Total Quantum Efficiency (electrons/photon): 0.2862E-008 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.295939E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.290954E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.283632E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.120297E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.948305E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.741228E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.4260E-008 | + | Total Quantum Efficiency (electrons/photon): 0.4260E-008 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.307856E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.302654E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.295016E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.123977E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.976636E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.762825E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.5155E-008 | + | Total Quantum Efficiency (electrons/photon): 0.5155E-008 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.323989E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.318529E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.310511E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.131554E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.103696E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.810457E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.5019E-008 | + | Total Quantum Efficiency (electrons/photon): 0.5019E-008 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.323989E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.318529E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.310511E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.131554E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.103696E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.810457E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1050E-007 | + | Total Quantum Efficiency (electrons/photon): 0.1050E-007 | + | Weighted Mean Transverse Energy (eV): 0.5850E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.261876E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.257652E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.251444E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.122172E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.972992E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.768626E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2067E-008 | + | Total Quantum Efficiency (electrons/photon): 0.2067E-008 | + | Weighted Mean Transverse Energy (eV): 0.5833E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.232908E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.229301E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.223995E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.122891E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.987704E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.787671E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1368E-008 | + | Total Quantum Efficiency (electrons/photon): 0.1368E-008 | + | Weighted Mean Transverse Energy (eV): 0.5698E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.228598E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.225219E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.220242E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.137933E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.111970E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.902197E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1498E-008 | + | Total Quantum Efficiency (electrons/photon): 0.1498E-008 | + | Weighted Mean Transverse Energy (eV): 0.5117E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.229021E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.225791E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.221032E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.157473E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.129079E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.105056E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2806E-008 | + | Total Quantum Efficiency (electrons/photon): 0.2806E-008 | + | Weighted Mean Transverse Energy (eV): 0.4108E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.229275E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.226187E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.221633E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.177959E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.147190E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.120918E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1916E-024 | + | Cu 2 2 0.6374E-025 | + | Cu 3 3 0.6905E-025 | + | Bulk 0.7313E-008 | + | Total Quantum Efficiency (electrons/photon): 0.7313E-008 | + | Weighted Mean Transverse Energy (eV): 0.3378E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.229540E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.226583E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.222219E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.199266E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.166188E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.137706E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2082E-024 | + | Cu 2 2 0.6928E-025 | + | Cu 3 3 0.7508E-025 | + | Bulk 0.2015E-007 | + | Total Quantum Efficiency (electrons/photon): 0.2015E-007 | + | Weighted Mean Transverse Energy (eV): 0.3092E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.230050E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.227213E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.223023E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.221805E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.186433E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.155733E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2264E-024 | + | Cu 2 2 0.7538E-025 | + | Cu 3 3 0.8172E-025 | + | Bulk 0.4981E-007 | + | Total Quantum Efficiency (electrons/photon): 0.4981E-007 | + | Weighted Mean Transverse Energy (eV): 0.2994E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.230954E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.228227E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.224196E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.246051E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.208352E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.175384E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2467E-024 | + | Cu 2 2 0.8215E-025 | + | Cu 3 3 0.8909E-025 | + | Bulk 0.1051E-006 | + | Total Quantum Efficiency (electrons/photon): 0.1051E-006 | + | Weighted Mean Transverse Energy (eV): 0.2959E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.232370E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.229742E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.225857E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.272406E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.232313E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.196998E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2692E-024 | + | Cu 2 2 0.8971E-025 | + | Cu 3 3 0.9733E-025 | + | Bulk 0.1869E-006 | + | Total Quantum Efficiency (electrons/photon): 0.1869E-006 | + | Weighted Mean Transverse Energy (eV): 0.2945E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.234393E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.231855E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.228100E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.301184E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.258612E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.220852E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2946E-024 | + | Cu 2 2 0.9821E-025 | + | Cu 3 3 0.1066E-024 | + | Bulk 0.2799E-006 | + | Total Quantum Efficiency (electrons/photon): 0.2799E-006 | + | Weighted Mean Transverse Energy (eV): 0.2939E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.237104E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.234646E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.231008E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.332660E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.287510E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.247197E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3232E-024 | + | Cu 2 2 0.1078E-024 | + | Cu 3 3 0.1170E-024 | + | Bulk 0.3546E-006 | + | Total Quantum Efficiency (electrons/photon): 0.3546E-006 | + | Weighted Mean Transverse Energy (eV): 0.2937E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.240575E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.238188E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.234651E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.367125E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.319283E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.276295E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3557E-024 | + | Cu 2 2 0.1187E-024 | + | Cu 3 3 0.1289E-024 | + | Bulk 0.3837E-006 | + | Total Quantum Efficiency (electrons/photon): 0.3837E-006 | + | Weighted Mean Transverse Energy (eV): 0.2937E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.244883E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.242556E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.239107E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.404943E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.354281E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.308480E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3926E-024 | + | Cu 2 2 0.1311E-024 | + | Cu 3 3 0.1424E-024 | + | Bulk 0.3604E-006 | + | Total Quantum Efficiency (electrons/photon): 0.3604E-006 | + | Weighted Mean Transverse Energy (eV): 0.2945E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.250115E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.247840E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.244465E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.446638E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.392995E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.344219E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4348E-024 | + | Cu 2 2 0.1452E-024 | + | Cu 3 3 0.1578E-024 | + | Bulk 0.3014E-006 | + | Total Quantum Efficiency (electrons/photon): 0.3014E-006 | + | Weighted Mean Transverse Energy (eV): 0.2989E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.256392E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.254159E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.250846E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.492996E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.436175E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.384220E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1515E-012 | + | Cu 2 2 0.5617E-013 | + | Cu 3 3 0.6729E-013 | + | Bulk 0.2365E-006 | + | Total Quantum Efficiency (electrons/photon): 0.2365E-006 | + | Weighted Mean Transverse Energy (eV): 0.3214E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.263893E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.261694E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.258431E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.545252E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.484992E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.429591E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1633E-012 | + | Cu 2 2 0.6055E-013 | + | Cu 3 3 0.7256E-013 | + | Bulk 0.2107E-006 | + | Total Quantum Efficiency (electrons/photon): 0.2107E-006 | + | Weighted Mean Transverse Energy (eV): 0.4083E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.272912E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.270740E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.267515E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.605407E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.541348E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.482137E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1778E-012 | + | Cu 2 2 0.6596E-013 | + | Cu 3 3 0.7905E-013 | + | Bulk 0.2486E-006 | + | Total Quantum Efficiency (electrons/photon): 0.2486E-006 | + | Weighted Mean Transverse Energy (eV): 0.6066E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.283965E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.281813E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.278616E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.676870E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.608489E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.544939E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2638E-012 | + | Cu 2 2 0.1070E-012 | + | Cu 3 3 0.1101E-012 | + | Bulk 0.4014E-006 | + | Total Quantum Efficiency (electrons/photon): 0.4014E-006 | + | Weighted Mean Transverse Energy (eV): 0.8372E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.298045E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.295904E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.292722E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.765912E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.692391E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.623676E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4642E-010 | + | Cu 2 2 0.2331E-010 | + | Cu 3 3 0.1579E-010 | + | Bulk 0.7697E-006 | + | Total Quantum Efficiency (electrons/photon): 0.7698E-006 | + | Weighted Mean Transverse Energy (eV): 0.9852E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.317298E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.315157E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.311973E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.885605E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.805522E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.730204E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1154E-007 | + | Cu 2 2 0.5806E-008 | + | Cu 3 3 0.3924E-008 | + | Bulk 0.1516E-005 | + | Total Quantum Efficiency (electrons/photon): 0.1537E-005 | + | Weighted Mean Transverse Energy (eV): 0.1027E+001 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.347589E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.345419E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.342190E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.106769E+00 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.978078E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.893185E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1091E-005 | + | Cu 2 2 0.5492E-006 | + | Cu 3 3 0.3713E-006 | + | Bulk 0.3724E-005 | + | Total Quantum Efficiency (electrons/photon): 0.5736E-005 | + | Weighted Mean Transverse Energy (eV): 0.5198E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.411245E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.408812E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.405190E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.134390E+00 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.123678E+00 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.113482E+00 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4098E-004 | + | Cu 2 2 0.2065E-004 | + | Cu 3 3 0.1396E-004 | + | Bulk 0.3900E-004 | + | Total Quantum Efficiency (electrons/photon): 0.1146E-003 | + | Weighted Mean Transverse Energy (eV): 0.4646E-001 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.546546E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.541944E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.535114E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.111031E+00 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.986359E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.872550E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.6386E-003 | + | Cu 2 2 0.3217E-003 | + | Cu 3 3 0.2173E-003 | + | Bulk 0.5282E-003 | + | Total Quantum Efficiency (electrons/photon): 0.1706E-002 | + | Weighted Mean Transverse Energy (eV): 0.5443E-002 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.557926E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.547713E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.532743E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.171446E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.132373E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.101264E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2845E-002 | + | Cu 2 2 0.1427E-002 | + | Cu 3 3 0.9588E-003 | + | Bulk 0.2190E-002 | + | Total Quantum Efficiency (electrons/photon): 0.7421E-002 | + | Weighted Mean Transverse Energy (eV): 0.1452E-002 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.557926E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.547713E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.532743E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.171446E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.132373E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.101264E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2847E-002 | + | Cu 2 2 0.1428E-002 | + | Cu 3 3 0.9595E-003 | + | Bulk 0.2194E-002 | + | Total Quantum Efficiency (electrons/photon): 0.7429E-002 | + | Weighted Mean Transverse Energy (eV): 0.2237E-002 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.341998E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.332739E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.319319E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.193738E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.131930E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.886157E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1631E-002 | + | Cu 2 2 0.8136E-003 | + | Cu 3 3 0.5443E-003 | + | Bulk 0.1201E-002 | + | Total Quantum Efficiency (electrons/photon): 0.4190E-002 | + | Weighted Mean Transverse Energy (eV): 0.2648E-002 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.230170E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.225507E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.218690E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.486016E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.364937E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.271232E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2338E-003 | + | Cu 2 2 0.1167E-003 | + | Cu 3 3 0.7840E-004 | + | Bulk 0.1877E-003 | + | Total Quantum Efficiency (electrons/photon): 0.6166E-003 | + | Weighted Mean Transverse Energy (eV): 0.1354E-001 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.217060E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.214136E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.209823E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.168326E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.139212E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.114356E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1820E-004 | + | Cu 2 2 0.8885E-005 | + | Cu 3 3 0.6042E-005 | + | Bulk 0.2664E-004 | + | Total Quantum Efficiency (electrons/photon): 0.5976E-004 | + | Weighted Mean Transverse Energy (eV): 0.1437E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.239865E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.237440E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.233848E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.353249E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.306405E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.264426E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1586E-004 | + | Cu 2 2 0.6588E-005 | + | Cu 3 3 0.4363E-005 | + | Bulk 0.1603E-004 | + | Total Quantum Efficiency (electrons/photon): 0.4285E-004 | + | Weighted Mean Transverse Energy (eV): 0.4008E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.261164E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.258890E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.255515E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.502169E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.444291E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.391368E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2252E-004 | + | Cu 2 2 0.8973E-005 | + | Cu 3 3 0.6542E-005 | + | Bulk 0.2130E-004 | + | Total Quantum Efficiency (electrons/photon): 0.5934E-004 | + | Weighted Mean Transverse Energy (eV): 0.4423E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 6.0000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.283094E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.280761E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.277298E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.594995E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.529909E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.469994E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 6.0000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4636E-004 | + | Cu 2 2 0.1724E-004 | + | Cu 3 3 0.1494E-004 | + | Bulk 0.4177E-004 | + | Total Quantum Efficiency (electrons/photon): 0.1203E-003 | + | Weighted Mean Transverse Energy (eV): 0.5011E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + | End of Photoemission Calculation | + | | + + Time to calculate Photoemission 0.421 (sec) + + +============================================================================+ + + + + OptaDOS: Execution complete on 26 Mar 2026 at 15:31:13 diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/.gitignore b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.odi new file mode 100644 index 00000000..8d9889fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photo_energy_sweep + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +# photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Makefile b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..cbc5a567 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_max_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 08:12:05 + Exiting....... + Error: max photon value < min photon value or they have not been set \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/.gitignore b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.odi new file mode 100644 index 00000000..00567f49 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photo_energy_sweep + +photo_model : 3step + +photo_photon_energy : 6.0 +# photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Makefile b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..dfa3e7a8 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_missing_min_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 08:12:05 + Exiting....... + Error: both max and min photon values < 0. Something has gone wrong. \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/.gitignore b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.odi new file mode 100644 index 00000000..b04f1c15 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photo_energy_sweep + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Makefile b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..f77554f4 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_mpi/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,11219 @@ + OptaDOS: Execution started on 26 Mar 2026 at 15:31:13 + Parallelised over 1 thread(s) + + +===========================================================================+ + | | + | OOO PPPP TTTTT AA DDD OOO SSS | + | O O P P T A A D D O O S | + | O O PPPP T AAAA D D O O SS | + | O O P T A A D D O O S | + | OOO P T A A DDD OOO SSS | + | | + +---------------------------------------------------------------------------+ + | | + | Welcome to OptaDOS version 1.3 | + | | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard | + | and Jonathan R. Yates | + | | + | Copyright (c) 2010-2022 | + | | + | Please cite: | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard and Jonathan Yates | + | Comp. Phys. Comm. 185, 5, 1477 (2014) | + | | + | Additionally when using the linear broadening: | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999) | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000) | + | | + | Additionally when using the adaptive broadening: | + | J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)| + | | + | in all your publications arising from your use of OptaDOS | + | | + +===========================================================================+ + + +------------------------------ JOB CONTROL ---------------------------------+ + | Output Density of States : False | + | Output Partial Density of States : False | + | Output Projected Bandstructure : False | + | Output Joint Density of States : False | + | Output Optical Response : False | + | Output Core-level Spectra : False | + | Photoemission Calculation : True | + | iprint level : 2 | + | Use CASTEP < 6.0 file format : False | + +-------------------------------- UNITS -------------------------------------+ + | Length Unit : Ang | + +-------------------------- SPECTRAL PARAMETERS -----------------------------+ + | Adaptive Width Smearing : True | + | Adaptive Smearing ratio : 0.40000 | + | Finite Bin Correction : True | + | Shift energy scale so fermi_energy=0 : False | + | Fermi energy : -0.98750 | + | Compute the band energy : True | + | Compute the band gap : True | + | JDOS bin spacing : 0.0100 eV | + | JDOS max energy bin : -1.0000 eV | + +-------------------------------- OPTICS ------------------------------------+ + | Geometry for Optics Calculation : Unpolarised | + | Direction of q-vector (un-normalised) : 1.00 1.00 0.00 | + | Include Intraband Contribution : False | + | Include Loss Function Broadening : False | + +----------------------- PHOTOEMISSION PARAMETERS ---------------------------+ + | Photoemission Model : 3-Step Model | + | Photoemission Final State : Bloch State | + | *** Including transmission probability across surface *** | + | Photon Energy Sweep : 4.0000 -> 6.0000 eV | + | Work Function (eV) : 4.2202 | + | Slab Max Z-Coord. (Ang) : 18.2820 | + | Slab Min Z-Coord. (Ang) : 7.5590 | + | Slab middle and layers will be inferred from boundaries, check printout! | + | IMFP Constant (Ang) : 5.3000 | + | Bulk cutoff dist. (int. multiple of IMFP) : 10.0 | + | Electric Field Strength (V/m) : 0.0000 | + | Smearing Temperature (K) : 300.00 | + | Transverse Momentum Scheme : crystal | + | Theta - min - (deg) : 0.00 | + | Theta - max - (deg) : 90.00 | + | Phi - min - (deg) : 0.00 | + | Phi - max - (deg) : 90.00 | + +----------------------------------------------------------------------------+ + Time to read parameters 0.001 (sec) + Time to read band energies 0.000 (sec) + + +----------------------------------------------------------------------------+ + | Species Sites Total Atoms | + +----------------------------------------------------------------------------+ + | Cu 1 to 5 5 | + +----------------------------------------------------------------------------+ + + Lattice Vectors (Ang) + a_1 2.519427 0.000000 0.000000 + a_2 0.000000 2.519427 0.000000 + a_3 0.000000 0.000000 23.907520 + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.493895 0.000000 0.000000 + b_2 0.000000 2.493895 0.000000 + b_3 0.000000 0.000000 0.262812 + + Unit Cell Volume: 151.75328 (Ang^3) + + + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 65 | + | Grid size : 9 x 9 x 1 | + | Number of K-points : 4 | + | Spin-Polarised Calculation : False | + | Number of electrons : 55.00 | + +----------------------------------------------------------------------------+ + +============================================================================+ + + Photoemission Calculation + + +============================================================================+ + | | + +--------------------------- Setting Fermi Energy --------------------------+ + | Fermi energy from user : -0.9875 eV <- EfU + +----------------------------------------------------------------------------+ + + +------------------------------- Atomic Order ------------------------------+ + | Atom | Atom Order | Box/Layer | Atom Z-Coordinate (Ang) | + | Cu 1 1 16.4075200 | + | Cu 2 2 14.6260160 | + | Cu 3 3 12.8445120 | + | Cu 4 11.0630080 | + | Cu 5 9.2815040 | + +----------------------------------------------------------------------------+ + | Max number of atoms: 3 Total number of boxes: 3 | + | Volume of box for layer selection (Ang^3) : 11.30812 | + +----------------------------------------------------------------------------+ + + Time to calculate Band Energy Info 0.000 (sec) + + Reading optical matrix elements from file: Cu100_5L.ome_bin + Generated by CASTEP23.100 on '19:25:38 (GMT-0.0) 22nd March 2026' + + Time to read Optical Matrix Elements 0.001 (sec) + + Reading pdos weights from file: Cu100_5L.pdos_bin + Generated by CASTEP23.100 on '22:24:50 (GMT-0.0) 22nd March 2026' + +--------------------- Starting BOX/Layer # 1 of 3 ---------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.091 (sec) + + +--------------------- Starting BOX/Layer # 2 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.099 (sec) + + +--------------------- Starting BOX/Layer # 3 of 3 ---------------------+ + +------------------------------ Calculate JDOS ------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Joint Density of States 0.092 (sec) + + + Time to calculate Photoemission Optical Properties 0.302 (sec) + + +------------------ Starting Photoemission with 4.0000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.189993E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.184668E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.176958E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.893800E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.600310E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.397500E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.001 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.189993E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.184668E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.176958E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.893800E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.600310E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.397500E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190053E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.184734E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.177034E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.901686E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.605988E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.401521E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190214E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.184907E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.177223E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.917805E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.617595E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.409743E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190320E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185018E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.177342E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.926171E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.623618E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.414011E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190447E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185150E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.177480E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.934820E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.629845E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.418422E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190447E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185150E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.177480E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.934820E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.629845E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.418422E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190777E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185489E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.177830E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.953207E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.643081E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.427799E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190986E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185701E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.178046E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.963071E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.650179E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.432827E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.0900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.191229E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185946E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.178295E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.973484E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.657673E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.438135E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.0900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.191229E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185946E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.178295E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.973484E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.657673E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.438135E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.191829E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.186550E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.178903E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.996416E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.674173E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.449824E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.192196E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.186917E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.179270E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.100932E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.683459E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.456404E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.192613E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.187335E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.179688E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.102369E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.693805E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.463740E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.192613E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.187335E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.179688E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.102369E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.693805E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.463740E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1751E-024 | + | Total Quantum Efficiency (electrons/photon): 0.1751E-024 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.193658E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.188383E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.180738E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.106182E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.721319E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.483288E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.4740E-020 | + | Total Quantum Efficiency (electrons/photon): 0.4740E-020 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.194402E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.189126E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.181481E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.108777E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.740064E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.496622E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.6270E-018 | + | Total Quantum Efficiency (electrons/photon): 0.6270E-018 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.195386E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.190083E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.182397E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.109200E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.742876E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.498464E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2629E-016 | + | Total Quantum Efficiency (electrons/photon): 0.2629E-016 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.195386E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.190083E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.182397E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.109200E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.742876E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.498464E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2930E-015 | + | Total Quantum Efficiency (electrons/photon): 0.2930E-015 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.1900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.196366E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.190954E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.183114E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.101173E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.684123E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.456178E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.1900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1459E-014 | + | Total Quantum Efficiency (electrons/photon): 0.1459E-014 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.196709E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.191302E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.183470E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.102882E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.696455E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.464937E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1939E-014 | + | Total Quantum Efficiency (electrons/photon): 0.1939E-014 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.197542E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.192143E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.184320E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.106429E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.722057E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.483130E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.8181E-015 | + | Total Quantum Efficiency (electrons/photon): 0.8181E-015 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.197542E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.192143E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.184320E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.106429E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.722057E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.483130E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.5012E-014 | + | Total Quantum Efficiency (electrons/photon): 0.5012E-014 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.199670E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.194252E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.186398E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.111710E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.760006E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.509999E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.4639E-017 | + | Total Quantum Efficiency (electrons/photon): 0.4639E-017 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.200851E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.195414E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.187533E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.113819E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.775092E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.520635E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.6229E-019 | + | Total Quantum Efficiency (electrons/photon): 0.6229E-019 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.202126E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.196667E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.188752E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.115853E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.789609E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.530851E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2651E-021 | + | Total Quantum Efficiency (electrons/photon): 0.2651E-021 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.202126E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.196667E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.188752E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.115853E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.789609E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.530851E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.8926E-021 | + | Total Quantum Efficiency (electrons/photon): 0.8926E-021 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.203507E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.198021E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.190068E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.117876E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.804027E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.540981E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.206623E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.201073E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.193027E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.122015E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.833456E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.561616E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.2900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.208381E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.202794E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.194693E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.124169E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.848734E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.572308E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.2900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.210290E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.204661E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.196499E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.126397E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.864524E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.583344E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.210290E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.204661E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.196499E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.126397E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.864524E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.583344E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.214623E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.208897E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.200592E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.131134E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.898011E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.606704E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.217086E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.211303E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.202915E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.133671E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.915915E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.619169E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.219779E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.213932E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.205452E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.136345E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.934755E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.632269E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.219779E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.213932E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.205452E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.136345E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.934755E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.632269E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.225980E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.219985E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.211289E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.142193E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.975873E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.660801E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.229569E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.223486E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.214663E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.145425E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.998557E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.676511E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.233553E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.227373E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.218408E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.148915E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.102301E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.693426E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.3900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.233553E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.227373E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.218408E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.148915E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.102301E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.693426E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.3900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.243007E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.236592E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.227286E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.156883E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.107875E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.731906E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.248678E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.242121E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.232609E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.161511E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.111107E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.754181E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.255166E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.248446E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.238697E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.166707E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.114732E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.779143E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.255166E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.248446E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.238697E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.166707E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.114732E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.779143E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.271469E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.264336E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.253986E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.179459E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.123615E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.840232E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.281940E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.274541E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.263805E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.187505E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.129216E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.878705E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.294641E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.286918E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.275711E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.197178E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.135945E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.924907E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.294641E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.286918E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.275711E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.197178E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.135945E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.924907E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.330509E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.321869E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.309331E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.224252E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.154769E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.105410E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.4900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.357077E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.347758E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.334233E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.244234E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.168660E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.114942E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.4900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.393756E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.383498E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.368611E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.271841E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.187855E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.128114E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.393756E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.383498E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.368611E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.271841E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.187855E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.128114E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.447236E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.435611E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.418738E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.312253E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.215961E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.147410E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3838E-013 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.4684E-015 | + | Bulk 0.1027E-014 | + | Total Quantum Efficiency (electrons/photon): 0.3988E-013 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.662187E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.645090E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.620269E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.478147E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.331526E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.226878E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1923E-007 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.2348E-009 | + | Bulk 0.5152E-009 | + | Total Quantum Efficiency (electrons/photon): 0.1998E-007 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.822564E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.801450E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.770790E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.611400E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.424830E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.291378E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3101E-005 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.3786E-007 | + | Bulk 0.8314E-007 | + | Total Quantum Efficiency (electrons/photon): 0.3222E-005 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.847768E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.826221E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.794922E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.661711E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.461461E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.317696E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1526E-003 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1863E-005 | + | Bulk 0.4097E-005 | + | Total Quantum Efficiency (electrons/photon): 0.1586E-003 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.731250E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.712916E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.686273E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.610055E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.427546E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.295858E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2312E-002 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.2824E-004 | + | Bulk 0.6217E-004 | + | Total Quantum Efficiency (electrons/photon): 0.2402E-002 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.547680E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.533781E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.513590E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.430566E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.300427E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.206945E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1119E-001 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1367E-003 | + | Bulk 0.3006E-003 | + | Total Quantum Efficiency (electrons/photon): 0.1163E-001 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.374492E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.364350E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.349649E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.211723E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.144156E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.968131E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1823E-001 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.2225E-003 | + | Bulk 0.4856E-003 | + | Total Quantum Efficiency (electrons/photon): 0.1894E-001 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.5900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.292813E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.284523E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.272526E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.130436E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.872513E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.575322E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.5900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1249E-001 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1523E-003 | + | Bulk 0.3306E-003 | + | Total Quantum Efficiency (electrons/photon): 0.1297E-001 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.292813E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.284523E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.272526E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.130436E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.872513E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.575322E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1249E-001 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1523E-003 | + | Bulk 0.3306E-003 | + | Total Quantum Efficiency (electrons/photon): 0.1297E-001 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.744241E-01 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.723752E-01 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.694071E-01 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.385840E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.261022E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.174134E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1208E-003 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1474E-005 | + | Bulk 0.3211E-005 | + | Total Quantum Efficiency (electrons/photon): 0.1255E-003 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.703042E-01 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.683978E-01 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.656347E-01 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.394857E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.268715E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.180373E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4967E-005 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.6063E-007 | + | Bulk 0.1323E-006 | + | Total Quantum Efficiency (electrons/photon): 0.5160E-005 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.854943E-01 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.831949E-01 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.798612E-01 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.501189E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.342164E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.230435E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.9674E-007 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1181E-008 | + | Bulk 0.2580E-008 | + | Total Quantum Efficiency (electrons/photon): 0.1005E-006 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.854943E-01 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.831949E-01 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.798612E-01 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.501189E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.342164E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.230435E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.9674E-007 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1181E-008 | + | Bulk 0.2580E-008 | + | Total Quantum Efficiency (electrons/photon): 0.1005E-006 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.109927E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.106996E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.102746E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.674237E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.461854E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.312125E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1589E-011 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1941E-013 | + | Bulk 0.4244E-013 | + | Total Quantum Efficiency (electrons/photon): 0.1651E-011 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.119449E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.116274E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.111668E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.743547E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.509890E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.344980E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1377E-014 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1682E-016 | + | Bulk 0.3680E-016 | + | Total Quantum Efficiency (electrons/photon): 0.1431E-014 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.127801E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.124411E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.119495E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.805458E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.552855E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.374406E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.127801E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.124411E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.119495E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.805458E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.552855E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.374406E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.6900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.142048E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.138296E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.132853E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.914341E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.628575E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.426377E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.6900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.148305E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.144396E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.138724E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.963894E-03 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.663117E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.450142E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.154158E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.150102E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.144216E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.101148E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.696346E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.473044E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.154158E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.150102E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.144216E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.101148E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.696346E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.473044E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.165022E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.160696E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.154418E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.110373E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.760940E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.517687E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.170182E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.165730E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.159269E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.114967E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.793199E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.540049E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.175247E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.170671E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.164031E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.119626E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.825978E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.562816E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.175247E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.170671E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.164031E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.119626E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.825978E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.562816E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.180271E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.175574E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.168758E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.124405E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.859669E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.586264E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.190412E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.185475E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.178308E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.134549E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.931404E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.636342E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.7900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.195638E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.190578E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.183233E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.140037E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.970321E-03 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.663589E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.7900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.201044E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.195858E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.188329E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.145892E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.101192E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.692768E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.206692E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.201376E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.193658E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.152192E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.105677E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.724282E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.212653E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.207201E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.199284E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.159029E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.110551E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.758591E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.219005E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.213409E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.205282E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.166503E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.115889E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.796232E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.225839E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.220089E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.211737E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.174739E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.121779E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.837832E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.225839E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.220089E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.211737E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.174739E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.121779E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.837832E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.241383E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.235285E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.226425E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.194086E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.135650E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.936023E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.250348E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.244051E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.234900E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.205566E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.143898E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.994544E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.260311E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.253793E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.244320E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.218555E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.153243E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.106095E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.8900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.260311E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.253793E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.244320E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.218555E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.153243E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.106095E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.8900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.283959E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.276920E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.266687E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.250224E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.176079E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.122359E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.298060E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.290712E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.280028E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.269613E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.190092E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.132363E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.313980E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.306284E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.295092E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.291934E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.206251E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.143919E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.313980E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.306284E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.295092E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.291934E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.206251E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.143919E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.352184E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.343659E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.331257E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.347353E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.246482E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.172774E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.374847E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.365834E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.352720E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.381508E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.271351E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.190666E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.400017E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.390467E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.376568E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.420634E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.299905E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.211260E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.400017E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.390467E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.376568E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.420634E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.299905E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.211260E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.457435E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.446676E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.431011E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.515141E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.369162E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.261421E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 4.9900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.488905E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.477497E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.460881E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.570567E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.409966E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.291113E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 4.9900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.521252E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.509187E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.491611E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.630839E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.454498E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.323639E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.521252E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.509187E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.491611E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.630839E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.454498E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.323639E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.553429E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.540725E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.522214E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.694918E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.502037E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.358505E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.612467E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.598643E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.578490E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.828243E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.601661E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.432104E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.637115E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.622856E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.602063E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.893799E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.651056E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.468901E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.657492E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.642900E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.621616E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.956236E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.698403E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.504398E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.673303E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.658482E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.636860E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.101411E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.742602E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.537765E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.684611E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.669660E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.647845E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.106636E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.782814E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.568352E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.691745E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.676753E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.654872E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.111228E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.818447E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.595677E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.0900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.695191E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.680231E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.658393E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.115141E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.849108E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.619402E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.0900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.695191E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.680231E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.658393E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.115141E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.849108E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.619402E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.693194E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.678462E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.656948E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.120853E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.894631E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.655190E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.688783E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.674219E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.652950E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.122642E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.909296E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.667011E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1543E-018 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1891E-020 | + | Bulk 0.4238E-020 | + | Total Quantum Efficiency (electrons/photon): 0.1605E-018 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.682690E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.668319E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.647327E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.123730E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.918576E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.674737E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.9793E-016 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1200E-017 | + | Bulk 0.2689E-017 | + | Total Quantum Efficiency (electrons/photon): 0.1018E-015 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.675281E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.661116E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.640422E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.124139E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.922587E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.678425E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2282E-013 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.2794E-015 | + | Bulk 0.6265E-015 | + | Total Quantum Efficiency (electrons/photon): 0.2372E-013 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.666858E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.652906E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.632523E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.123901E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.921546E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.678214E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1952E-011 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.2389E-013 | + | Bulk 0.5360E-013 | + | Total Quantum Efficiency (electrons/photon): 0.2030E-011 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.657668E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.643932E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.623864E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.123060E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.915767E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.674327E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.6138E-010 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.7509E-012 | + | Bulk 0.1685E-011 | + | Total Quantum Efficiency (electrons/photon): 0.6382E-010 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.647912E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.634392E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.614639E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.121669E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.905659E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.667067E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.7092E-009 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.8671E-011 | + | Bulk 0.1946E-010 | + | Total Quantum Efficiency (electrons/photon): 0.7373E-009 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.637754E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.624447E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.605005E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.119794E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.891715E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.656811E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3012E-008 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.3681E-010 | + | Bulk 0.8258E-010 | + | Total Quantum Efficiency (electrons/photon): 0.3131E-008 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.1900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.637754E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.624447E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.605005E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.119794E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.891715E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.656811E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.1900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3012E-008 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.3681E-010 | + | Bulk 0.8258E-010 | + | Total Quantum Efficiency (electrons/photon): 0.3131E-008 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.616735E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.603840E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.585000E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.114879E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.854598E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.629066E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2699E-008 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.3295E-010 | + | Bulk 0.7393E-010 | + | Total Quantum Efficiency (electrons/photon): 0.2806E-008 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.606066E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.593369E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.574820E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.111994E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.832641E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.612526E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.5698E-009 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.6953E-011 | + | Bulk 0.1559E-010 | + | Total Quantum Efficiency (electrons/photon): 0.5924E-009 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.595390E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.582885E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.564619E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.108926E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.809230E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.594847E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4424E-010 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.5395E-012 | + | Bulk 0.1210E-011 | + | Total Quantum Efficiency (electrons/photon): 0.4599E-010 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.584762E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.572445E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.554455E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.105748E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.784945E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.576481E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1263E-011 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1540E-013 | + | Bulk 0.3452E-013 | + | Total Quantum Efficiency (electrons/photon): 0.1313E-011 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.574227E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.562095E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.544374E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.102527E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.760316E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.557845E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1327E-013 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.1616E-015 | + | Bulk 0.3622E-015 | + | Total Quantum Efficiency (electrons/photon): 0.1379E-013 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.563823E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.551871E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.534415E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.993223E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.735816E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.539310E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.5125E-016 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.6241E-018 | + | Bulk 0.1398E-017 | + | Total Quantum Efficiency (electrons/photon): 0.5327E-016 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.553578E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.541803E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.524609E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.961856E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.711851E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.521193E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.7283E-019 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.8864E-021 | + | Bulk 0.1985E-020 | + | Total Quantum Efficiency (electrons/photon): 0.7570E-019 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.543515E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.531916E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.514980E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.931595E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.688758E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.503758E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.533653E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.522228E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.505547E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.902787E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.666810E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.487214E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.2900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.524005E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.512753E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.496327E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.875697E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.646214E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.471721E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.2900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.514583E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.503504E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.487331E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.850522E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.627123E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.457397E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.505393E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.494487E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.478568E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.827395E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.609638E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.444318E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.496442E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.485709E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.470043E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.806396E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.593820E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.432528E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.487731E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.477172E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.461759E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.787559E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.579692E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.422046E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.479262E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.468875E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.453717E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.770882E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.567254E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.412866E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.471031E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.460819E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.445915E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.756335E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.556478E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.404969E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.463036E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.452999E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.438349E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.743867E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.547324E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.398323E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.455272E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.445409E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.431014E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.733410E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.539741E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.392887E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.447729E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.438042E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.423902E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.724887E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.533667E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.388616E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.3900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.440399E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.430887E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.417002E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.718216E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.529041E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.385463E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.3900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.433269E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.423932E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.410303E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.713316E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.525802E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.383382E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.426327E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.417166E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.403791E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.710110E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.523892E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.382332E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.419558E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.410572E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.397452E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.708531E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.523262E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.382277E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.412944E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.404134E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.391269E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.708524E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.523874E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.383192E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.412944E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.404134E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.391269E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.708524E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.523874E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.383192E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.400119E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.391661E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.379308E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.713126E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.528769E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.387905E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.393873E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.385593E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.373497E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.717762E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.533084E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.391740E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.387718E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.379617E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.367780E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.724046E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.538729E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.396634E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.381643E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.373721E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.362146E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.732133E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.545836E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.402699E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.4900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.375639E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.367900E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.356589E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.742293E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.554631E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.410121E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.4900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.0000E+000 | + | Total Quantum Efficiency (electrons/photon): 0.0000E+000 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.369708E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.362154E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.351112E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.754997E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.565502E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.419219E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1151E-020 | + | Total Quantum Efficiency (electrons/photon): 0.1151E-020 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.363869E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.356505E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.345737E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.771066E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.579126E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.430542E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2976E-018 | + | Total Quantum Efficiency (electrons/photon): 0.2976E-018 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.358176E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.351005E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.340518E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.791668E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.596464E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.444871E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.001 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2438E-016 | + | Total Quantum Efficiency (electrons/photon): 0.2438E-016 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.352735E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.345759E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.335555E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.817343E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.617972E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.462590E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.6332E-015 | + | Total Quantum Efficiency (electrons/photon): 0.6332E-015 | + | Weighted Mean Transverse Energy (eV): 0.0000E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.347668E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.340873E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.330930E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.842400E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.639033E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.480002E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.5218E-014 | + | Total Quantum Efficiency (electrons/photon): 0.5218E-014 | + | Weighted Mean Transverse Energy (eV): 0.6208E-003 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.342812E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.336148E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.326394E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.847156E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.643581E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.484151E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1370E-013 | + | Total Quantum Efficiency (electrons/photon): 0.1370E-013 | + | Weighted Mean Transverse Energy (eV): 0.4913E-002 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.337260E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.330672E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.321030E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.818243E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.620768E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.466328E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1306E-013 | + | Total Quantum Efficiency (electrons/photon): 0.1306E-013 | + | Weighted Mean Transverse Energy (eV): 0.8388E-001 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.330036E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.323549E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.314058E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.782697E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.592798E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.444538E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2669E-013 | + | Total Quantum Efficiency (electrons/photon): 0.2669E-013 | + | Weighted Mean Transverse Energy (eV): 0.5215E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.321707E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.315421E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.306223E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.780168E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.591863E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.444600E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2368E-012 | + | Total Quantum Efficiency (electrons/photon): 0.2368E-012 | + | Weighted Mean Transverse Energy (eV): 0.5845E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.5900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.314094E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.308077E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.299268E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.819959E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.625464E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.472511E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.5900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1852E-011 | + | Total Quantum Efficiency (electrons/photon): 0.1852E-011 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.308141E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.302393E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.293971E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.885608E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.680382E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.517816E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1144E-010 | + | Total Quantum Efficiency (electrons/photon): 0.1144E-010 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.303428E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.297919E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.289843E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.959706E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.742572E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.569325E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.5570E-010 | + | Total Quantum Efficiency (electrons/photon): 0.5570E-010 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.299468E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.294171E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.286399E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.103542E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.806472E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.622567E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2134E-009 | + | Total Quantum Efficiency (electrons/photon): 0.2134E-009 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.296292E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.291171E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.283655E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.110781E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.867885E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.674021E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.6434E-009 | + | Total Quantum Efficiency (electrons/photon): 0.6434E-009 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.294151E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.289155E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.281820E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.116486E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.916484E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.714917E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1528E-008 | + | Total Quantum Efficiency (electrons/photon): 0.1528E-008 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.293438E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.288496E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.281238E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.119381E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.941146E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.735680E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2862E-008 | + | Total Quantum Efficiency (electrons/photon): 0.2862E-008 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.295939E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.290954E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.283632E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.120297E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.948305E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.741228E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.4260E-008 | + | Total Quantum Efficiency (electrons/photon): 0.4260E-008 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.307856E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.302654E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.295016E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.123977E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.976636E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.762825E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.5155E-008 | + | Total Quantum Efficiency (electrons/photon): 0.5155E-008 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.323989E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.318529E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.310511E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.131554E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.103696E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.810457E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.5019E-008 | + | Total Quantum Efficiency (electrons/photon): 0.5019E-008 | + | Weighted Mean Transverse Energy (eV): 0.5851E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.6900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.323989E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.318529E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.310511E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.131554E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.103696E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.810457E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.6900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1050E-007 | + | Total Quantum Efficiency (electrons/photon): 0.1050E-007 | + | Weighted Mean Transverse Energy (eV): 0.5850E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.261876E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.257652E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.251444E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.122172E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.972992E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.768626E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2067E-008 | + | Total Quantum Efficiency (electrons/photon): 0.2067E-008 | + | Weighted Mean Transverse Energy (eV): 0.5833E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.232908E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.229301E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.223995E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.122891E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.987704E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.787671E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1368E-008 | + | Total Quantum Efficiency (electrons/photon): 0.1368E-008 | + | Weighted Mean Transverse Energy (eV): 0.5698E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.228598E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.225219E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.220242E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.137933E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.111970E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.902197E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.1498E-008 | + | Total Quantum Efficiency (electrons/photon): 0.1498E-008 | + | Weighted Mean Transverse Energy (eV): 0.5117E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.229021E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.225791E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.221032E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.157473E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.129079E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.105056E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.0000E+000 | + | Cu 2 2 0.0000E+000 | + | Cu 3 3 0.0000E+000 | + | Bulk 0.2806E-008 | + | Total Quantum Efficiency (electrons/photon): 0.2806E-008 | + | Weighted Mean Transverse Energy (eV): 0.4108E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.229275E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.226187E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.221633E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.177959E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.147190E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.120918E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1916E-024 | + | Cu 2 2 0.6374E-025 | + | Cu 3 3 0.6905E-025 | + | Bulk 0.7313E-008 | + | Total Quantum Efficiency (electrons/photon): 0.7313E-008 | + | Weighted Mean Transverse Energy (eV): 0.3378E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.229540E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.226583E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.222219E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.199266E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.166188E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.137706E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2082E-024 | + | Cu 2 2 0.6928E-025 | + | Cu 3 3 0.7508E-025 | + | Bulk 0.2015E-007 | + | Total Quantum Efficiency (electrons/photon): 0.2015E-007 | + | Weighted Mean Transverse Energy (eV): 0.3092E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.230050E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.227213E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.223023E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.221805E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.186433E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.155733E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2264E-024 | + | Cu 2 2 0.7538E-025 | + | Cu 3 3 0.8172E-025 | + | Bulk 0.4981E-007 | + | Total Quantum Efficiency (electrons/photon): 0.4981E-007 | + | Weighted Mean Transverse Energy (eV): 0.2994E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.230954E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.228227E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.224196E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.246051E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.208352E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.175384E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2467E-024 | + | Cu 2 2 0.8215E-025 | + | Cu 3 3 0.8909E-025 | + | Bulk 0.1051E-006 | + | Total Quantum Efficiency (electrons/photon): 0.1051E-006 | + | Weighted Mean Transverse Energy (eV): 0.2959E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.232370E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.229742E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.225857E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.272406E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.232313E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.196998E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2692E-024 | + | Cu 2 2 0.8971E-025 | + | Cu 3 3 0.9733E-025 | + | Bulk 0.1869E-006 | + | Total Quantum Efficiency (electrons/photon): 0.1869E-006 | + | Weighted Mean Transverse Energy (eV): 0.2945E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.7900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.234393E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.231855E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.228100E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.301184E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.258612E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.220852E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.7900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2946E-024 | + | Cu 2 2 0.9821E-025 | + | Cu 3 3 0.1066E-024 | + | Bulk 0.2799E-006 | + | Total Quantum Efficiency (electrons/photon): 0.2799E-006 | + | Weighted Mean Transverse Energy (eV): 0.2939E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.237104E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.234646E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.231008E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.332660E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.287510E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.247197E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3232E-024 | + | Cu 2 2 0.1078E-024 | + | Cu 3 3 0.1170E-024 | + | Bulk 0.3546E-006 | + | Total Quantum Efficiency (electrons/photon): 0.3546E-006 | + | Weighted Mean Transverse Energy (eV): 0.2937E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.240575E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.238188E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.234651E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.367125E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.319283E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.276295E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3557E-024 | + | Cu 2 2 0.1187E-024 | + | Cu 3 3 0.1289E-024 | + | Bulk 0.3837E-006 | + | Total Quantum Efficiency (electrons/photon): 0.3837E-006 | + | Weighted Mean Transverse Energy (eV): 0.2937E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.244883E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.242556E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.239107E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.404943E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.354281E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.308480E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.3926E-024 | + | Cu 2 2 0.1311E-024 | + | Cu 3 3 0.1424E-024 | + | Bulk 0.3604E-006 | + | Total Quantum Efficiency (electrons/photon): 0.3604E-006 | + | Weighted Mean Transverse Energy (eV): 0.2945E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.250115E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.247840E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.244465E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.446638E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.392995E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.344219E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4348E-024 | + | Cu 2 2 0.1452E-024 | + | Cu 3 3 0.1578E-024 | + | Bulk 0.3014E-006 | + | Total Quantum Efficiency (electrons/photon): 0.3014E-006 | + | Weighted Mean Transverse Energy (eV): 0.2989E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.256392E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.254159E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.250846E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.492996E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.436175E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.384220E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1515E-012 | + | Cu 2 2 0.5617E-013 | + | Cu 3 3 0.6729E-013 | + | Bulk 0.2365E-006 | + | Total Quantum Efficiency (electrons/photon): 0.2365E-006 | + | Weighted Mean Transverse Energy (eV): 0.3214E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.263893E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.261694E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.258431E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.545252E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.484992E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.429591E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1633E-012 | + | Cu 2 2 0.6055E-013 | + | Cu 3 3 0.7256E-013 | + | Bulk 0.2107E-006 | + | Total Quantum Efficiency (electrons/photon): 0.2107E-006 | + | Weighted Mean Transverse Energy (eV): 0.4083E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.272912E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.270740E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.267515E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.605407E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.541348E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.482137E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1778E-012 | + | Cu 2 2 0.6596E-013 | + | Cu 3 3 0.7905E-013 | + | Bulk 0.2486E-006 | + | Total Quantum Efficiency (electrons/photon): 0.2486E-006 | + | Weighted Mean Transverse Energy (eV): 0.6066E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.283965E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.281813E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.278616E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.676870E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.608489E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.544939E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2638E-012 | + | Cu 2 2 0.1070E-012 | + | Cu 3 3 0.1101E-012 | + | Bulk 0.4014E-006 | + | Total Quantum Efficiency (electrons/photon): 0.4014E-006 | + | Weighted Mean Transverse Energy (eV): 0.8372E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.298045E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.295904E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.292722E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.765912E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.692391E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.623676E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4642E-010 | + | Cu 2 2 0.2331E-010 | + | Cu 3 3 0.1579E-010 | + | Bulk 0.7697E-006 | + | Total Quantum Efficiency (electrons/photon): 0.7698E-006 | + | Weighted Mean Transverse Energy (eV): 0.9852E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.8900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.317298E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.315157E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.311973E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.885605E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.805522E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.730204E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.8900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1154E-007 | + | Cu 2 2 0.5806E-008 | + | Cu 3 3 0.3924E-008 | + | Bulk 0.1516E-005 | + | Total Quantum Efficiency (electrons/photon): 0.1537E-005 | + | Weighted Mean Transverse Energy (eV): 0.1027E+001 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.347589E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.345419E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.342190E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.106769E+00 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.978078E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.893185E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1091E-005 | + | Cu 2 2 0.5492E-006 | + | Cu 3 3 0.3713E-006 | + | Bulk 0.3724E-005 | + | Total Quantum Efficiency (electrons/photon): 0.5736E-005 | + | Weighted Mean Transverse Energy (eV): 0.5198E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9100 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.411245E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.408812E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.405190E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.134390E+00 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.123678E+00 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.113482E+00 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9100 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4098E-004 | + | Cu 2 2 0.2065E-004 | + | Cu 3 3 0.1396E-004 | + | Bulk 0.3900E-004 | + | Total Quantum Efficiency (electrons/photon): 0.1146E-003 | + | Weighted Mean Transverse Energy (eV): 0.4646E-001 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9200 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.546546E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.541944E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.535114E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.111031E+00 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.986359E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.872550E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9200 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.6386E-003 | + | Cu 2 2 0.3217E-003 | + | Cu 3 3 0.2173E-003 | + | Bulk 0.5282E-003 | + | Total Quantum Efficiency (electrons/photon): 0.1706E-002 | + | Weighted Mean Transverse Energy (eV): 0.5443E-002 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9300 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.557926E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.547713E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.532743E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.171446E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.132373E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.101264E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9300 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2845E-002 | + | Cu 2 2 0.1427E-002 | + | Cu 3 3 0.9588E-003 | + | Bulk 0.2190E-002 | + | Total Quantum Efficiency (electrons/photon): 0.7421E-002 | + | Weighted Mean Transverse Energy (eV): 0.1452E-002 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9400 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.557926E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.547713E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.532743E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.171446E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.132373E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.101264E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9400 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2847E-002 | + | Cu 2 2 0.1428E-002 | + | Cu 3 3 0.9595E-003 | + | Bulk 0.2194E-002 | + | Total Quantum Efficiency (electrons/photon): 0.7429E-002 | + | Weighted Mean Transverse Energy (eV): 0.2237E-002 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9500 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.341998E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.332739E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.319319E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.193738E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.131930E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.886157E-03 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9500 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1631E-002 | + | Cu 2 2 0.8136E-003 | + | Cu 3 3 0.5443E-003 | + | Bulk 0.1201E-002 | + | Total Quantum Efficiency (electrons/photon): 0.4190E-002 | + | Weighted Mean Transverse Energy (eV): 0.2648E-002 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9600 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.230170E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.225507E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.218690E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.486016E-02 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.364937E-02 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.271232E-02 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9600 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2338E-003 | + | Cu 2 2 0.1167E-003 | + | Cu 3 3 0.7840E-004 | + | Bulk 0.1877E-003 | + | Total Quantum Efficiency (electrons/photon): 0.6166E-003 | + | Weighted Mean Transverse Energy (eV): 0.1354E-001 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9700 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.217060E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.214136E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.209823E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.168326E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.139212E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.114356E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9700 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1820E-004 | + | Cu 2 2 0.8885E-005 | + | Cu 3 3 0.6042E-005 | + | Bulk 0.2664E-004 | + | Total Quantum Efficiency (electrons/photon): 0.5976E-004 | + | Weighted Mean Transverse Energy (eV): 0.1437E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9800 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.239865E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.237440E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.233848E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.353249E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.306405E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.264426E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9800 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.1586E-004 | + | Cu 2 2 0.6588E-005 | + | Cu 3 3 0.4363E-005 | + | Bulk 0.1603E-004 | + | Total Quantum Efficiency (electrons/photon): 0.4285E-004 | + | Weighted Mean Transverse Energy (eV): 0.4008E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 5.9900 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.261164E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.258890E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.255515E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.502169E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.444291E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.391368E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 5.9900 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.2252E-004 | + | Cu 2 2 0.8973E-005 | + | Cu 3 3 0.6542E-005 | + | Bulk 0.2130E-004 | + | Total Quantum Efficiency (electrons/photon): 0.5934E-004 | + | Weighted Mean Transverse Energy (eV): 0.4423E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + +------------------ Starting Photoemission with 6.0000 eV ------------------+ + + Time to calculate Photoemission Angle 0.000 (sec) + + + Time to calculate Photoemission Escape 0.000 (sec) + + +---------------------- Bulk Approximation Slab Info ------------------------+ + | Number Bulk layers = 29 | + | Vol. per layer = 11.3081 | + | Total Volume = 327.9354 | + +---- P_esc values for an electron with E = E_fermi and E_transverse = 0 ----+ + | Layer # 1 I_light = 0.283094E+00 P_esc = 0.364803E+00 | + | Layer # 2 I_light = 0.280761E+00 P_esc = 0.260662E+00 | + | Layer # 3 I_light = 0.277298E+00 P_esc = 0.186250E+00 | + | ...... | + | Layer # 27 I_light = 0.594995E-01 P_esc = 0.584200E-04 | + | Layer # 28 I_light = 0.529909E-01 P_esc = 0.417427E-04 | + | Layer # 29 I_light = 0.469994E-01 P_esc = 0.298264E-04 | + +----------------------------------------------------------------------------+ + + Time to calculate Bulk Photoemission 0.000 (sec) + + +----------------------------------------------------------------------------+ + Reading transmission probabilities from file: Cu100_5L.tmprob_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read Free electron Matrix Elements 0.000 (sec) + + +--------------------------- Calculating 3Step QE ---------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate 3step Photoemission 0.000 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 6.0000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + | Final State : Bloch State | + +----------------------------------------------------------------------------+ + | Atom | Atom Order | Layer | Quantum Efficiency | + | Cu 1 1 0.4636E-004 | + | Cu 2 2 0.1724E-004 | + | Cu 3 3 0.1494E-004 | + | Bulk 0.4177E-004 | + | Total Quantum Efficiency (electrons/photon): 0.1203E-003 | + | Weighted Mean Transverse Energy (eV): 0.5011E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.001 (sec) + + | End of Photoemission Calculation | + | | + + Time to calculate Photoemission 0.421 (sec) + + +============================================================================+ + + + + OptaDOS: Execution complete on 26 Mar 2026 at 15:31:13 diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/.gitignore b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/.gitignore new file mode 100644 index 00000000..c9c11628 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/.gitignore @@ -0,0 +1,8 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin +*.odo \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.odi new file mode 100644 index 00000000..39120421 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.odi @@ -0,0 +1,39 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photo_energy_sweep + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.03 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.tmprob_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.tmprob_fmt.bz2 new file mode 120000 index 00000000..cf7a3f50 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Cu100_5L.tmprob_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.tmprob_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Makefile b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..ff57cd69 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_sweep_step_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 08:12:06 + Exiting....... + Error: calc_photon_energies - given photon sweep min/max values do not give integer # of photon steps \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/.gitignore b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/.gitignore new file mode 100644 index 00000000..c9c11628 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/.gitignore @@ -0,0 +1,8 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin +*.odo \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.odi new file mode 100644 index 00000000..964da956 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.odi @@ -0,0 +1,41 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : 3step + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_use_tmprob : true + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Makefile b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..6d631b6a --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_3s_tmprob_fail/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,3 @@ + OptaDOS: Execution started on 24 Mar 2026 at 08:12:06 + Exiting....... + Error: Problem opening tmprob_bin file in read_transmit_probabil \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_ds_general/.gitignore b/optados/test-suite/tests/testopt_photo_ds_general/.gitignore new file mode 100644 index 00000000..bba8b78e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_ds_general/.gitignore @@ -0,0 +1,7 @@ +*.ome_bin +*.pdos_bin +*.fem_bin +*.dome_bin +*.dome_fmt +*.bands +*.tmprob_bin diff --git a/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L-out.cell b/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L-out.cell new file mode 120000 index 00000000..37446ade --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L-out.cell @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L-out.cell \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.bands.bz2 b/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.bands.bz2 new file mode 120000 index 00000000..00e31967 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.bands.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.bands.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.dome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.dome_fmt.bz2 new file mode 120000 index 00000000..00c67d6c --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.dome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.dome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.odi new file mode 100644 index 00000000..6332944e --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.odi @@ -0,0 +1,41 @@ +# Full-feature Cu(100) ODI for photoemission exploration +# This should be a *valid* input that runs successfully. + +task : photoemission + +photo_model : dosds + +photo_photon_energy : 6.0 +photo_photon_min : 4.0 +photo_photon_max : 6.0 + +jdos_spacing : 0.01 +broadening : adaptive +efermi : -0.9875 + +optics_geom : unpolar +optics_qdir : 1 1 0 + +photo_slab_min : 7.559 +photo_slab_max : 18.282 + +photo_work_function : 4.2202 + +photo_imfp_model : const +photo_imfp_value : 5.3 +photo_bulk_cutoff : 10.0 + +photo_elec_field : 0.0 + +photo_use_tmprob : true + +photo_temperature : 300.0 + +photo_momentum : crystal + +photo_theta_min : 0.0 +photo_theta_max : 90.0 +photo_phi_min : 0.0 +photo_phi_max : 90.0 + +iprint : 2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.ome_fmt.bz2 b/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.ome_fmt.bz2 new file mode 120000 index 00000000..60173ea5 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.ome_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.ome_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.pdos_fmt.bz2 b/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.pdos_fmt.bz2 new file mode 120000 index 00000000..8f7679fe --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_ds_general/Cu100_5L.pdos_fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/Cu100_5L_photo/Cu100_5L.pdos_fmt.bz2 \ No newline at end of file diff --git a/optados/test-suite/tests/testopt_photo_ds_general/Makefile b/optados/test-suite/tests/testopt_photo_ds_general/Makefile new file mode 100644 index 00000000..8dc837ea --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_ds_general/Makefile @@ -0,0 +1,33 @@ +all: $(patsubst %.bands.bz2, %.bands, $(wildcard *.bands.bz2)) $(patsubst %.dome_fmt.bz2, %.dome_bin, $(wildcard *.dome_fmt.bz2)) $(patsubst %.fem_fmt.bz2, %.fem_bin, $(wildcard *.fem_fmt.bz2)) $(patsubst %.tmprob_fmt.bz2, %.tmprob_bin, $(wildcard *.tmprob_fmt.bz2)) $(patsubst %.gkgrid_fmt.bz2, %.gkgrid_bin, $(wildcard *.gkgrid_fmt.bz2)) $(patsubst %.ome_fmt.bz2, %.ome_bin, $(wildcard *.ome_fmt.bz2)) $(patsubst %.pdos_fmt.bz2, %.pdos_bin, $(wildcard *.pdos_fmt.bz2)) + +%.dome_bin: %.dome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.dome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).dome_fmt && ../../../od2od -i dome_fmt -o dome_bin $(SEEDNAME) && rm $(SEEDNAME).dome_fmt + +%.fem_bin: %.fem_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.fem_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).fem_fmt && ../../../od2od -i fem_fmt -o fem_bin $(SEEDNAME) && rm $(SEEDNAME).fem_fmt + +%.tmprob_bin: %.tmprob_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.tmprob_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).tmprob_fmt && ../../../od2od -i tmprob_fmt -o tmprob_bin $(SEEDNAME) && rm $(SEEDNAME).tmprob_fmt + +%.ome_bin: %.ome_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.ome_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).ome_fmt && ../../../od2od -i ome_fmt -o ome_bin $(SEEDNAME) && rm $(SEEDNAME).ome_fmt + +%.pdos_bin: %.pdos_fmt.bz2 %.bands + $(eval SEEDNAME:=$(patsubst %.pdos_fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).pdos_fmt && ../../../od2od -i pdos_fmt -o pdos_bin $(SEEDNAME) && rm $(SEEDNAME).pdos_fmt && rm $(SEEDNAME).log + +%.bands: %.bands.bz2 + $(eval SEEDNAME:=$(patsubst %.bands.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).bands + +.PHONY: all diff --git a/optados/test-suite/tests/testopt_photo_ds_general/benchmark.out.default.inp=Cu100_5L.odi b/optados/test-suite/tests/testopt_photo_ds_general/benchmark.out.default.inp=Cu100_5L.odi new file mode 100644 index 00000000..288e3169 --- /dev/null +++ b/optados/test-suite/tests/testopt_photo_ds_general/benchmark.out.default.inp=Cu100_5L.odi @@ -0,0 +1,176 @@ + OptaDOS: Execution started on 25 Mar 2026 at 23:18:09 + Parallelised over 1 thread(s) + + +===========================================================================+ + | | + | OOO PPPP TTTTT AA DDD OOO SSS | + | O O P P T A A D D O O S | + | O O PPPP T AAAA D D O O SS | + | O O P T A A D D O O S | + | OOO P T A A DDD OOO SSS | + | | + +---------------------------------------------------------------------------+ + | | + | Welcome to OptaDOS version 1.3 | + | | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard | + | and Jonathan R. Yates | + | | + | Copyright (c) 2010-2022 | + | | + | Please cite: | + | Andrew J. Morris, Rebecca Nicholls, Chris J. Pickard and Jonathan Yates | + | Comp. Phys. Comm. 185, 5, 1477 (2014) | + | | + | Additionally when using the linear broadening: | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999) | + | C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000) | + | | + | Additionally when using the adaptive broadening: | + | J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)| + | | + | in all your publications arising from your use of OptaDOS | + | | + +===========================================================================+ + + +------------------------------ JOB CONTROL ---------------------------------+ + | Output Density of States : False | + | Output Partial Density of States : False | + | Output Projected Bandstructure : False | + | Output Joint Density of States : False | + | Output Optical Response : False | + | Output Core-level Spectra : False | + | Photoemission Calculation : True | + | iprint level : 2 | + | Use CASTEP < 6.0 file format : False | + +-------------------------------- UNITS -------------------------------------+ + | Length Unit : Ang | + +-------------------------- SPECTRAL PARAMETERS -----------------------------+ + | Adaptive Width Smearing : True | + | Adaptive Smearing ratio : 0.40000 | + | Finite Bin Correction : True | + | Shift energy scale so fermi_energy=0 : False | + | Fermi energy : -0.98750 | + | Compute the band energy : True | + | Compute the band gap : True | + | JDOS bin spacing : 0.0100 eV | + | JDOS max energy bin : -1.0000 eV | + +-------------------------------- OPTICS ------------------------------------+ + | Geometry for Optics Calculation : Unpolarised | + | Direction of q-vector (un-normalised) : 1.00 1.00 0.00 | + | Include Intraband Contribution : False | + | Include Loss Function Broadening : False | + +----------------------- PHOTOEMISSION PARAMETERS ---------------------------+ + | Photoemission Model : DOS dependent DS PE Model | + | Photon Energy (eV) : 6.0000 | + | Work Function (eV) : 4.2202 | + | Slab Max Z-Coord. (Ang) : 18.2820 | + | Slab Min Z-Coord. (Ang) : 7.5590 | + | Slab middle and layers will be inferred from boundaries, check printout! | + | IMFP Constant (Ang) : 5.3000 | + | Bulk cutoff dist. (int. multiple of IMFP) : 10.0 | + | Electric Field Strength (V/m) : 0.0000 | + | Smearing Temperature (K) : 300.00 | + | Transverse Momentum Scheme : crystal | + | Theta - min - (deg) : 0.00 | + | Theta - max - (deg) : 90.00 | + | Phi - min - (deg) : 0.00 | + | Phi - max - (deg) : 90.00 | + +----------------------------------------------------------------------------+ + Time to read parameters 0.001 (sec) + Time to read band energies 0.000 (sec) + + +----------------------------------------------------------------------------+ + | Species Sites Total Atoms | + +----------------------------------------------------------------------------+ + | Cu 1 to 5 5 | + +----------------------------------------------------------------------------+ + + Lattice Vectors (Ang) + a_1 2.519427 0.000000 0.000000 + a_2 0.000000 2.519427 0.000000 + a_3 0.000000 0.000000 23.907520 + + Reciprocal-Space Vectors (Ang^-1) + b_1 2.493895 0.000000 0.000000 + b_2 0.000000 2.493895 0.000000 + b_3 0.000000 0.000000 0.262812 + + Unit Cell Volume: 151.75328 (Ang^3) + + + +----------------------- Electronic Data ------------------------------------+ + | Number of Bands : 65 | + | Grid size : 9 x 9 x 1 | + | Number of K-points : 4 | + | Spin-Polarised Calculation : False | + | Number of electrons : 55.00 | + +----------------------------------------------------------------------------+ + +============================================================================+ + + Photoemission Calculation + + +============================================================================+ + | | + +--------------------------- Setting Fermi Energy --------------------------+ + | Fermi energy from user : -0.9875 eV <- EfU + +----------------------------------------------------------------------------+ + + +------------------------------- Atomic Order ------------------------------+ + | Atom | Atom Order | Box/Layer | Atom Z-Coordinate (Ang) | + | Cu 1 1 16.4075200 | + | Cu 2 2 14.6260160 | + | Cu 3 3 12.8445120 | + | Cu 4 11.0630080 | + | Cu 5 9.2815040 | + +----------------------------------------------------------------------------+ + | Max number of atoms: 3 Total number of boxes: 3 | + | Volume of box for layer selection (Ang^3) : 11.30812 | + +----------------------------------------------------------------------------+ + + Time to calculate Band Energy Info 0.000 (sec) + + +------------------ Starting Photoemission with 6.0000 eV ------------------+ + +---------------------- Calculate JDOS DELTA FUNCTION -----------------------+ + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + +----------------------------------------------------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate Delta Function 0.001 (sec) + + +----------------------------------------------------------------------------+ + +-------------------------- Calculating DS Like QE --------------------------+ + *** Calculating a simplified Dowell Schmerge like model for PE *** + + Reading band gradients from file: Cu100_5L.dome_bin + Generated by CASTEP23.100 on '19:27:02 (GMT-0.0) 22nd March 2026' + + Time to read band gradients 0.000 (sec) + + + +------------------------------ Calculate DOS -------------------------------+ + +----------------------------------------------------------------------------+ + + Time to calculate DOS 0.045 (sec) + + + delta_e 5.0005740069565263E-003 + delta_index_photon 1199 + +----------------------------------------------------------------------------+ + + Time to calculate DS like Photoemission 0.047 (sec) + + +----------------------------- Calculating MTE ------------------------------+ + + Time to calculate MTE 0.000 (sec) + + +------------------------------ Photoemission -------------------------------+ + +----------------------------------------------------------------------------+ + | Work Function 4.2202 eV Photon Energy 6.0000 eV | + | Effective Work Function 4.2202 eV Electric Field 0.0000 V/m | + +----------------------------------------------------------------------------+ + | ********** Results from DOS/Band dep. DS PE model ********** | + | ********** Band based estimate values ********** | + | QE from single band contributions : 0.3251E+000 | + | MTE from single band contrib. (eV) : 0.3711E+000 | + | ********** DOS based MTE estimate ********** | + | MTE estimate from DOS (eV) : 0.3420E+000 | + +----------------------------------------------------------------------------+ + + Time to calculate Photoemission (step) 0.047 (sec) + + | End of Photoemission Calculation | + | | + + Time to calculate Photoemission 0.048 (sec) + + +============================================================================+ + + + + OptaDOS: Execution complete on 25 Mar 2026 at 23:18:09 diff --git a/optados/test-suite/tests/userconfig b/optados/test-suite/tests/userconfig index 316562a4..9db5d58f 100644 --- a/optados/test-suite/tests/userconfig +++ b/optados/test-suite/tests/userconfig @@ -4,18 +4,18 @@ # Still, specifying it helps understanding what the test will compare. [OPTADOS_ODO_OK] -exe = ../../optados.x +exe = ../../optados.x.x86_64 extract_fn = tools parsers.parse_odo.parse #tolerance = ( 1.0e-3, 1.0e-3, 'fermi_fb')) [OPTADOS_DOS_DAT_OK] -exe = ../../optados.x +exe = ../../optados.x.x86_64 extract_fn = tools parsers.parse_dos_dat.parse -# We can use od2od's general formatted parser to +# We can use od2od's general formatted parser to # read a pdos file [OPTADOS_GEN_DAT_OK] -exe = ../../optados.x +exe = ../../optados.x.x86_64 extract_fn = tools parsers.parse_od2od_fmt.parse [OPTADOS_MIZ_OUT_OK] @@ -30,11 +30,39 @@ extract_fn = tools parsers.parse_od2od_log.parse exe = ../../od2od extract_fn = tools parsers.parse_od2od_fmt.parse +[OPTADOS_PHOTO_ODO_OK] +exe = ../../optados.x.x86_64 +extract_fn = tools parsers.parse_photo_odo.parse +tolerance = (1.0e-3, 5.0e-3, 'fermi_lb'),(1e-8,1.0e-6,'qe_bulk'),(1e-8,1.0e-6,'qe_total'),(1E-8,1.0e-6,'mte') + +[OPTADOS_DBG_PHOTO_ODO_OK] +exe = ../../optados.debug.x86_64 +extract_fn = tools parsers.parse_photo_odo.parse +tolerance = (1.0e-3, 5.0e-3, 'fermi_lb'),(1e-8,1.0e-6,'qe_bulk'),(1e-8,1.0e-6,'qe_total'),(1E-8,1.0e-6,'mte') + +[OPTADOS_MPI_PHOTO_ODO_OK] +exe = ../../optados.mpi.x86_64 +extract_fn = tools parsers.parse_photo_odo.parse +tolerance = (1.0e-3, 5.0e-3, 'fermi_lb'),(1e-8,1.0e-6,'qe_bulk'),(1e-8,1.0e-6,'qe_total'),(1E-8,1.0e-6,'mte') + +[OPTADOS_PHOTO_ADD_FILE_OK] +exe = ../../optados.x.x86_64 +extract_fn = tools parsers.parse_photo_add_output.parse +tolerance = (5.0e-2, 5E-5) + +[OPTADOS_MPI_PHOTO_ADD_FILE_OK] +exe = ../../optados.mpi.x86_64 +extract_fn = tools parsers.parse_photo_add_output.parse +tolerance = (5.0e-2, 5E-5) + +[OPTADOS_PHOTO_OPTERR_FAIL] +exe = ../../optados.x.x86_64 +can_fail = true +extract_fn = tools parsers.parse_photo_opterr.parse + [user] # This is the string (or list of strings) that identifies sets of tests # to be run - one could have multiple ones benchmark = default date_fmt = %d%m%Y vcs = git - - diff --git a/optados/test-suite/tools/parsers/parse_photo_add_output.py b/optados/test-suite/tools/parsers/parse_photo_add_output.py new file mode 100644 index 00000000..a631a43f --- /dev/null +++ b/optados/test-suite/tools/parsers/parse_photo_add_output.py @@ -0,0 +1,36 @@ +""" +Parser function parse() to parse the .qe_tensor file of OptaDOS. +""" +from __future__ import print_function + +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse(fname): + """ + Open the file, parses it and return the values + """ + retdict = defaultdict(list) + + if show_output: + print("[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for l in lines: + if '##' in l[:10] : continue + retdict["matrix"] += [float(a) for a in l.split()[1:]] + ############################################################### + + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict diff --git a/optados/test-suite/tools/parsers/parse_photo_odo.py b/optados/test-suite/tools/parsers/parse_photo_odo.py new file mode 100644 index 00000000..d645608e --- /dev/null +++ b/optados/test-suite/tools/parsers/parse_photo_odo.py @@ -0,0 +1,84 @@ +""" +Parser function parse() to parse the .odo file of OptaDOS. +""" +from __future__ import print_function + +import inspect +import re +from collections import defaultdict + +from . import show_output + +e_fermi_fb = re.compile(r"Fermi\ energy\ \(Fixed\ broadening\)\ \:\s*([0-9\.-]+)\s*") +e_fermi_ab = re.compile(r"Fermi\ energy\ \(Adaptive\ broadening\)\ \:\s*([0-9\.-]+)\s*") +e_fermi_lb = re.compile(r"Fermi\ energy\ \(Linear\ broadening\)\ \:\s*([0-9\.-]+)\s*") + +qe_bulk = re.compile(r"Bulk \s*([+-]?(?=\.\d|\d)(?:\d+)?(?:\.?\d*))(?:[Ee]([+-]?\d+))?\s*") +qe_total = re.compile(r"Total Quantum Efficiency \(electrons/photon\):\s+([+-]?(?=\.\d|\d)(?:\d+)?(?:\.?\d*))(?:[Ee]([+-]?\d+))?\s*") +mte = re.compile(r"Weighted\ Mean\ Transverse\ Energy\ \(eV\)\:\s+([+-]?(?=\.\d|\d)(?:\d+)?(?:\.?\d*))(?:[Ee]([+-]?\d+))?\s*") +layer_imfp = re.compile(r"\|\s*(\S+)\s+(\d+)\s+(\d+)\s+([+-]?\d+(?:\.\d+)?(?:[Ee][+-]?\d+)?)\s+([+-]?\d+(?:\.\d+)?(?:[Ee][+-]?\d+)?)\s+([+-]?\d+(?:\.\d+)?(?:[Ee][+-]?\d+)?)\s*\|$") +ds_band_qe = re.compile(r"^\s*\|\s*QE from single band contributions\s*:\s*([+-]?\d+(?:\.\d+)?E[+-]?\d+)\s*\|$") +ds_band_mte = re.compile(r"^\s*\|\s*MTE from single band contrib\.\s*\(eV\)\s*:\s*([+-]?\d+(?:\.\d+)?E[+-]?\d+)\s*\|$") +ds_dos_mte = re.compile(r"^\s*\|\s*MTE estimate from DOS\s*\(eV\)\s*:\s*([+-]?\d+(?:\.\d+)?E[+-]?\d+)\s*\|$") + +def parse(fname): + """ + Open the file, parses it and return the values + """ + retdict = defaultdict(list) + + if show_output: + print("[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for lno, l in enumerate(lines): + + # various Omegas (four numbers, typically at the end) + match = e_fermi_fb.search(l) + if match: + retdict["fermi_fb"].append(float(match.groups()[0])) + continue + match = e_fermi_ab.search(l) + if match: + retdict["fermi_ab"].append(float(match.groups()[0])) + continue + match = e_fermi_lb.search(l) + if match: + retdict["fermi_lb"].append(float(match.groups()[0])) + continue + match = qe_bulk.search(l) + if match: + retdict['qe_bulk'].append(float(match.groups()[0]+'E'+match.groups()[1])) + continue + match = qe_total.search(l) + if match: + retdict['qe_total'].append(float(match.groups()[0]+'E'+match.groups()[1])) + continue + match = mte.search(l) + if match: + retdict['mte'].append(float(match.groups()[0]+'E'+match.groups()[1])) + continue + match = layer_imfp.search(l) + if match: + retdict['layer_imfp'].append([float(x) for x in match.groups()[1:]]) + match = ds_band_qe.search(l) + if match: + retdict['ds_band_qe'].append(float(match.groups()[0])) + match = ds_band_mte.search(l) + if match: + retdict['ds_band_mte'].append(float(match.groups()[0])) + match = ds_dos_mte.search(l) + if match: + retdict['ds_dos_mte'].append(float(match.groups()[0])) + ############################################################### + + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict diff --git a/optados/test-suite/tools/parsers/parse_photo_opterr.py b/optados/test-suite/tools/parsers/parse_photo_opterr.py new file mode 100644 index 00000000..34c89471 --- /dev/null +++ b/optados/test-suite/tools/parsers/parse_photo_opterr.py @@ -0,0 +1,41 @@ +""" +Parser function parse() to parse the .odo file of OptaDOS. +""" +from __future__ import print_function + +import inspect +import re +from collections import defaultdict + +from . import show_output + +error_msg = re.compile(r"Error\s*:\s*(.*)$") + +def parse(fname): + """ + Open the file, parses it and return the values + """ + retdict = defaultdict(list) + + if show_output: + print("[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for lno, l in enumerate(lines): + + match = error_msg.search(l) + if match: + retdict['error_msg'].append(match.groups()[0]) + continue + ############################################################### + + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict diff --git a/optados/test-suite/tools/parsers/parse_photo_qemat.py b/optados/test-suite/tools/parsers/parse_photo_qemat.py new file mode 100644 index 00000000..a631a43f --- /dev/null +++ b/optados/test-suite/tools/parsers/parse_photo_qemat.py @@ -0,0 +1,36 @@ +""" +Parser function parse() to parse the .qe_tensor file of OptaDOS. +""" +from __future__ import print_function + +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse(fname): + """ + Open the file, parses it and return the values + """ + retdict = defaultdict(list) + + if show_output: + print("[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for l in lines: + if '##' in l[:10] : continue + retdict["matrix"] += [float(a) for a in l.split()[1:]] + ############################################################### + + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict