phonopy/example/TiO2-anatase/README.md

293 B

Phonon calculation for TiO2-anatase

Supercell dimension is 4x4x2 and forces were calculated using VASP with 500 eV cutoff energy and 4x4x1 k-point mesh for the unit cell.

Band structure is drawn with Seek-Path (pip install seekpath is needed) by

% phonopy-load --band auto -p