phonopy

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OUT.FORCE-001	add an interface(pwmat) to new calculator	2024-03-22 11:50:02 +08:00
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atom.config	add an interface(pwmat) to new calculator	2024-03-22 11:50:02 +08:00
band.conf	add an interface(pwmat) to new calculator	2024-03-22 11:50:02 +08:00
etot.input	add an interface(pwmat) to new calculator	2024-03-22 11:50:02 +08:00
mesh.conf	add an interface(pwmat) to new calculator	2024-03-22 11:50:02 +08:00
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supercell.config	[pre-commit.ci] auto fixes from pre-commit.com hooks	2024-03-22 08:16:27 +00:00

README.md

This is an example of PWmat interface.

To create supercells with displacements:

% phonopy --pwmat -c atom.config -d --dim 2 2 2 --pa F

A perfect 2x2x2 supercell (supercell.config) and two 2x2x2 supercells (supercell-xxx.config) of the conventional unit cell written in NaCl.in are created. In addition, phonopy_disp.yaml file is created. After force calculations with the crystal structures in supercell-xxx.config, it is needed to create FORCE_SETS file by

% phonopy -f OUT.FORCE-001

Here OUT.FORCE-* files are the output of the PWmat calculations and are supposed to contain the forces on atoms calculated by PWmat. The phonopy_disp.yaml file has to be put in the current directory. Now you can run phonon calculation, e.g.,

% phonopy -p band.conf

with mesh tag or --mesh option and -t option:

% phonopy -t --mesh 31 31 31