phonopy-yaml format

phonopy-yaml format#

phonopy_xxx.yaml type file is a structure text format in YAML to store data for phonopy. This file can contain the following information:

  • Unit cell, primitive cell, and supercell crystal structures.

  • Displacement in supercells

  • Forces in supercells

  • Energies of supercells

  • Parameters used for non-analytical term correction

phonopy-load command (phonopy-load) can read this type of file, e.g.,

% phonopy-load phonopy_params.yaml [OPTIONS]

phonopy command can read this file with -c option

% phonopy -c phonopy_params.yaml CONFIG_FILE [OPTIONS]

Compression support#

phonopy_xxx.yaml.gz, phonopy_xxx.yaml.bz2, and phonopy_xxx.yaml.xz can be read in the same way as shown above.

How to use PhononDB data#

PhononDB data downloaded from https://doi.org/10.48505/nims.4197 (its list of crystals atztogo/phonondb) are given in phonopy_xxx.yaml.xz. Therefore these are readily used with phonopy-load or phonopy -c commands. For example,

% wget https://mdr.nims.go.jp/download_all/9306t5111.zip
% unzip -d mp-661 9306t5111.zip
% cd mp-661
% phonopy-load phonopy_params.yaml.xz --band auto -p --pdos auto
_images/phonondb-mp-661.png
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