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phonopy/example/TiO2-anatase
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Atsushi Togo f2f7b6a064 Update examples to recommend phonopy-load 2024-08-12 15:30:57 +09:00
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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 Update of MgO, SnO2, SiO2, TiO2, ZnO examples 2020-06-09 13:21:19 +09:00
README.md Update examples to recommend phonopy-load 2024-08-12 15:30:57 +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.md

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