mirror of https://github.com/phonopy/phonopy.git
22 lines
519 B
Markdown
22 lines
519 B
Markdown
# NaCl phonon calculation with Wien2k
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NaCl phonon calculation with Wien2k output files. The supercell structures are
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made by
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```bash
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% phonopy --wien2k -c NaCl.struct -d --dim="2 2 2" --pa auto
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```
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This is also done for restoring `phonopy_disp.yaml` that is used in the next step.
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`FORCE_SETS` is obtained by
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```bash
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% phonopy --wien2k -f NaCl-001.scf NaCl-002.scf
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```
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Phonon analysis is done such as
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```bash
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% phonopy-load --wien2k --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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