scnc
/
phonopy
mirror of https://github.com/phonopy/phonopy.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
phonopy/example/ZnO
History
Atsushi Togo d0cb626b0f Refactoring using formatter 2021-10-17 08:11:06 +09:00
..
BORN Commit version 1.6.3 2012-12-11 17:15:20 +09:00
FORCE_SETS Refactoring using formatter 2021-10-17 08:11:06 +09:00
POSCAR-unitcell Commit version 1.6.3 2012-12-11 17:15:20 +09:00
README Update of MgO, SnO2, SiO2, TiO2, ZnO examples 2020-06-09 13:21:19 +09:00
phonopy_disp.yaml Update of MgO, SnO2, SiO2, TiO2, ZnO examples 2020-06-09 13:21:19 +09:00
vaspruns.tar.lzma Update of MgO, SnO2, SiO2, TiO2, ZnO examples 2020-06-09 13:21:19 +09:00

README 

Phonon calculation of ZnO with 2x2x2 supercell. Forces were calculated using VASP with 500 eV cutoff energy and 6x6x4 k-point mesh for the unit cell.

Character table is shown by

% phonopy --dim="2 2 2" --irreps="0 0 0" -c POSCAR-unitcell