mirror of https://github.com/phonopy/phonopy.git
40 lines
1.3 KiB
Markdown
40 lines
1.3 KiB
Markdown
This is an example of QE-PW interface.
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To create supercells with displacements:
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```bash
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% phonopy --qe -c NaCl.in -d --dim 2 2 2 --pa auto
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```
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A perfect 2x2x2 supercell (`supercell.in`) and two 2x2x2 supercells
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(`supercell-xxx.in`) of the conventional unit cell written in NaCl.in are
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created. In addition, `phonopy_disp.yaml` file is created. After force
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calculations with the crystal structures in `supercell-xxx.in`, it is needed to
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create `FORCE_SETS` file by
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```bash
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% phonopy -f NaCl-001.out NaCl-002.out
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```
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Here `*.out` files are the output of the PW calculations and are supposed to
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contain the forces on atoms calculated by PW. The `phonopy_disp.yaml` file has
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to be put in the current directory. Now you can run phonon calculation, e.g.,
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```bash
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% phonopy-load --band "0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5" -p
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```
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`BORN` file is created running DFPT calculation using `ph.x` (phonon) code in
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the quantum espresso package. The details are found in the phonopy
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documentation. The input and output files of the `ph.x` DFPT calculation are
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`NaCl.ph.in` and `NaCl.ph.out`.
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Thermal properties at constant volume are calculated by setting regular grid
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with `--mesh` and `-t` option:
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```bash
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% phonopy-load -t --mesh 31 31 31
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```
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The thermal properties are written in `thermal_properties.yaml`.
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