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Added Jmol instructions for clarity #26

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DBJochym merged 1 commit into from
Dec 9, 2025
Merged

Added Jmol instructions for clarity #26

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2 changes: 1 addition & 1 deletion docs/workshop/03_geometry.md
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Expand Up @@ -93,7 +93,7 @@ Remember you can use `castep.serial --help` to assist you with finding the appro
* Scroll down through the file. Check to see how the forces and bond-length varies over iterations.
* For advanced bash users, try `grep "F|max" H2.castep` to extract this from the file.
* You may also want to visualise the `H2.cell` and (if you told castep to print it) the `H2-out.cell` files as in previous tutorials
* Finally, consider watching the optimisation by drag-and-dropping the `H2.geom` file into `Jmol` (VESTA will not animate it)
* Finally, consider watching the optimisation by drag-and-dropping the `H2.geom` file into `Jmol` (VESTA will not animate it) (Tools > Animate)
* The experimental H2 bond length is about 0.74 Angstroms. How does your result compare? Extension A may give some insight into this!

### Extensions
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