AMSET workflow for SrAsN

This repository contains a worked AMSET workflow for calculating carrier transport properties of SrAsN from VASP outputs.

The main entry point is amset-workflow-srasn.ipynb. The notebook documents the required files, shows how each AMSET input is generated, extracts elastic and dielectric quantities from VASP outputs, prepares AMSET settings, runs AMSET calculations, and parses/plots the transport results.

Repository layout

.
├── amset-workflow-srasn.ipynb   # Step-by-step notebook workflow
├── AMSET_workflow.png           # Workflow overview figure
├── 02scf_03wave/                # VASP SCF inputs/outputs and AMSET wave output
├── 02deformation/               # Deformation-potential setup and strained VASP outputs
├── 02elastic/                   # Elastic-tensor VASP calculation
├── 03dieletric/                 # Dielectric VASP calculation
└── 04amset/                     # AMSET inputs, logs, meshes, and transport outputs

Note: the folder name 03dieletric is kept as used by the workflow.

What the workflow does

1. Maps the required VASP and AMSET files.
2. Checks k-mesh consistency for transport-related VASP calculations.
3. Generates wavefunction.h5 with amset wave.
4. Generates deformation.h5 with the AMSET deformation workflow.
5. Extracts the elastic tensor from VASP OUTCAR and converts kBar to GPa.
6. Extracts dielectric tensors and polar optical phonon inputs.
7. Builds settings.yaml, runs AMSET, and reads transport results.

Requirements

• Python with Jupyter support.
• AMSET installed and available on PATH.
• VASP outputs from the SCF/wavefunction, deformation, elastic, and dielectric calculations.
• Common Python packages used in the notebook, including matplotlib.

The notebook includes a helper that tries to locate the amset executable and sets writable cache directories for Jupyter/HPC environments. If AMSET is not found automatically, edit AMSET_CANDIDATES or ensure amset is available on PATH.

Usage

Open the notebook from the repository root:

jupyter notebook amset-workflow-srasn.ipynb

Run the notebook cells in order. The workflow assumes the directory structure shown above and resolves the project root by looking for the required workflow folders.

If running AMSET commands manually, the core sequence is:

cd 02scf_03wave
amset wave

cd ../02deformation
amset deform create
# Run VASP for each generated deformation folder.
amset deform read def*

cd ../04amset
amset run

Important notes

• VASP reports elastic constants in kBar; AMSET settings should use GPa. Multiply each elastic tensor component by 0.1.
• amset wave requires the VASP WAVECAR, but WAVECAR is intentionally not tracked here because it is usually very large.
• VASP POTCAR files are not tracked because they are license-restricted.
• Keep the k-mesh consistent for VASP calculations that describe the same electronic states.
• The included AMSET outputs are example results for this SrAsN workflow and can be regenerated from the corresponding inputs.