scnc
/
phonopy
mirror of https://github.com/phonopy/phonopy.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
phonopy/example/MgB2
History
Atsushi Togo f2f7b6a064 Update examples to recommend phonopy-load 2024-08-12 15:30:57 +09:00
..
FORCE_SETS Refactoring using formatter 2021-10-17 08:11:06 +09:00
MgB2.py [pre-commit.ci] auto fixes from pre-commit.com hooks 2024-01-29 21:19:59 +00:00
POSCAR-unitcell Update examples of Al2O3, CaTiO3, Cr, and MgB2 2020-06-08 21:16:56 +09:00
README.md Update examples to recommend phonopy-load 2024-08-12 15:30:57 +09:00
phonopy_disp.yaml Update examples of Al2O3, CaTiO3, Cr, and MgB2 2020-06-08 21:16:56 +09:00
vaspruns.tar.lzma Update examples of Al2O3, CaTiO3, Cr, and MgB2 2020-06-08 21:16:56 +09:00

README.md

MgB2 example

Supercell dimension is 3x3x2. Forces were calculated using VASP with 500 eV cutoff energy, 0.2 eV smearing, and k-point mesh of 18x18x18 for the unit cell.

% phonopy -f vaspruns/vasprun-{001..002}.xml
% phonopy-load --band "0 0 0  1/3 1/3 0  1/2 0 0  0 0 0  0 0 1/2  1/3 1/3 1/2  1/2 0 1/2  0 0 1/2" -p

The band path refers to Bohnen et al., PRL 86, 5771 (2001).