History

Atsushi Togo bebb0d8f25 Collection of minor updates around parsing input files, mainly crystal structure		2020-02-25 14:37:23 +09:00
..
.gitignore	example: add NaCl with CP2K	2019-10-10 11:10:22 +02:00
NaCl-supercell-001-forces-1_0.xyz	example: add NaCl with CP2K	2019-10-10 11:10:22 +02:00
NaCl-supercell-002-forces-1_0.xyz	example: add NaCl with CP2K	2019-10-10 11:10:22 +02:00
NaCl.inp	example: add NaCl with CP2K	2019-10-10 11:10:22 +02:00
README.md	example: add NaCl with CP2K	2019-10-10 11:10:22 +02:00
band.conf	example: add NaCl with CP2K	2019-10-10 11:10:22 +02:00
phonopy_disp.yaml	Collection of minor updates around parsing input files, mainly crystal structure	2020-02-25 14:37:23 +09:00

README.md

Example of the CP2K Phonopy interface for NaCl

To create supercells with displacements:

$ phonopy --cp2k -c NaCl.inp -d --dim="2 2 2"

A perfect 2x2x2 supercell (NaCl-supercell.inp) and two 2x2x2 supercells (NaCl-supercell-001.inp, resp. NaCl-supercell-002.inp) of the conventional unit cell written in NaCl.inp are created. In addition, phonopy_disp.yaml file is created.

The amplitude option is optionally specified for atomic displacement distance in Angstrom. After force the calculations with the crystal structures in NaCl-supercell-xxx.inp, it is needed to create FORCE_SETS file by running

$ phonopy --cp2k -f NaCl-supercell-001-forces-1_0.xyz NaCl-supercell-002-forces-1_0.xyz

Here the XYZ files are supposed to contain the forces on atoms calculated by CP2K. The phonopy_disp.yaml file has to be put in the current directory. Now you can run phonon calculation, e.g.,

$ phonopy --cp2k -c NaCl.inp -p band.conf