History

Tiziano Müller 88c3b12129 cp2k: implement full cell spec parsing * previously we only allowed for orthorombic cells, with the help of the new cp2k-input-tools we can now parse any cell spec * switching to cp2k-input-tools allows to parse almost any CP2K input * switch to using Angstrom (CP2K's default for distances)		2019-10-10 11:10:20 +02:00
..
README.md	cp2k: implement full cell spec parsing	2019-10-10 11:10:20 +02:00
Si-supercell-001-forces-1_0.xyz	cp2k: implement full cell spec parsing	2019-10-10 11:10:20 +02:00
Si.inp	example: initial commit of Si-CP2K example	2017-10-27 10:32:39 +02:00

README.md

Example for the CP2K Phonopy interface using bulk silicon

To create supercells with displacements:

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

A perfect 2x2x2 supercell (Si-supercell-000.inp) and one 2x2x2 supercells (supercell-001.inp) of the conventional unit cell written in Si.inp are created. In addition, a phonopy_disp.yaml file is created. After the force calculation with the crystal structure in supercell-001.inp, it is needed to create FORCE_SETS file by running:

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

Here the .xyz files are supposed to contain the forces on atoms calculated by CP2K.

To plot the phonon band structure:

$ phonopy --cp2k -c Si.inp -p --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/2 1/2 0 0 0 1/2 0 1/2"