History

Atsushi Togo f2f7b6a064 Update examples to recommend phonopy-load		2024-08-12 15:30:57 +09:00
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README.md	Update examples to recommend phonopy-load	2024-08-12 15:30:57 +09:00
Si.in	Collection of minor updates around parsing input files, mainly crystal structure	2020-02-25 14:37:23 +09:00
phonopy_disp.yaml	Update examples to recommend phonopy-load	2024-08-12 15:30:57 +09:00
supercell-001.out	Refactoring using formatter	2021-10-17 08:11:06 +09:00

README.md

QE-PW interface with Si example

To create supercells with displacements:

% phonopy --qe -c Si.in -d --dim 2 2 2 --pa auto

A perfect 2x2x2 supercell (supercell.in) and one 2x2x2 supercells (supercell-xxx.in) of the conventional unit cell written in Si.in are created. In addition, disp.yaml file is created. After force calculation with the crystal structure in supercell-001.in, it is needed to create FORCE_SETS file by

% phonopy --qe -f supercell-001.out

Here .out file is the output of the PW calculation and is supposed to contain the forces on atoms calculated by PW. The disp.yaml file has to be put in the current directory. Now you can run phonon calculation, e.g.,

% phonopy-load --band "1/2 1/2 1/2 0 0 0 1/2 0 1/2" -p