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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 @@ -204,8 +204,9 @@ Calculate phonons with a 2x2x2 supercell, after geometry optimization (using the
janus phonons --struct tests/data/NaCl.cif --supercell 2x2x2 --minimize --arch mace_mp --calc-kwargs "{'model' : 'small'}"
```

This will save the Phonopy parameters, including displacements and force constants, to `NaCl-phonopy.yml` and `NaCl-force\_constants.hdf5`, in addition to generating a log file, `phonons.log`, and summary of inputs, `phonons_summary.yml`.
Additionaly, to calculate band structure and generate `NaCl-auto-bands.yml` use:
This will save the Phonopy parameters, including displacements and force constants, to `NaCl-phonopy.yml` and `NaCl-force_constants.hdf5`, in addition to generating a log file, `phonons.log`, and summary of inputs, `phonons_summary.yml`.

Additionally, the `--band` option can be added to calculate the band structure and save the results to `NaCl-auto_bands.yml`:

```shell
janus phonons --struct tests/data/NaCl.cif --supercell 2x2x2 --minimize --arch mace_mp --calc-kwargs "{'model' : 'small'}" --band
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