mirror of https://github.com/phonopy/phonopy.git
49 lines
1.3 KiB
Markdown
49 lines
1.3 KiB
Markdown
(phonopy_yaml_format)=
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# phonopy-yaml format
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`phonopy_xxx.yaml` type file is a structure text format in YAML to store data
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for phonopy. This file can contain the following information:
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- Unit cell, primitive cell, and supercell crystal structures.
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- Displacement in supercells
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- Forces in supercells
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- Energies of supercells
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- Parameters used for non-analytical term correction
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`phonopy-load` command ({ref}`phonopy_load_command`) can read this type of file, e.g.,
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```bash
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% phonopy-load phonopy_params.yaml [OPTIONS]
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```
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`phonopy` command can read this file with `-c` option
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```bash
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% phonopy -c phonopy_params.yaml CONFIG_FILE [OPTIONS]
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```
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## Compression support
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`phonopy_xxx.yaml.gz`, `phonopy_xxx.yaml.bz2`, and `phonopy_xxx.yaml.xz` can be
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read in the same way as shown above.
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(phonopy_yaml_phonondb)=
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## How to use PhononDB data
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PhononDB data downloaded from <https://doi.org/10.48505/nims.4197> (its list of
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crystals <https://github.com/atztogo/phonondb/blob/main/mdr/phonondb/README.md>)
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are given in `phonopy_xxx.yaml.xz`. Therefore these are readily used with
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`phonopy-load` or `phonopy -c` commands. For example,
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```bash
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% wget https://mdr.nims.go.jp/download_all/9306t5111.zip
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% unzip -d mp-661 9306t5111.zip
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% cd mp-661
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% phonopy-load phonopy_params.yaml.xz --band auto -p --pdos auto
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```
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```{image} phonondb-mp-661.png
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:width: 50%
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```
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