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Update README.md
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Co-authored-by: ElliottKasoar <[email protected]>
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alinelena and ElliottKasoar authored May 28, 2024
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Expand Up @@ -210,8 +210,8 @@ Additionaly, to calculate band structure and generate `NaCl-auto-bands.yml` use:
```shell
janus phonons --struct tests/data/NaCl.cif --supercell 2x2x2 --minimize --arch mace_mp --calc-kwargs "{'model' : 'small'}"
```
If you need eigenvectors and group velocities written add `--write-full` option. Will generate a much bigger bands file but can be
used to visualise phonon modes.

If you need eigenvectors and group velocities written, add the `--write-full` option. This will generate a much larger file, but can be used to visualise phonon modes.

Further calculations, including thermal properties, DOS, and PDOS, can also be calculated (using a 2x3x4 supercell):

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