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phonopy/example/Al2O3
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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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Al2O3.py [pre-commit.ci] auto fixes from pre-commit.com hooks 2024-01-29 21:19:59 +00:00
BORN Refactoring using formatter 2021-10-17 08:11:06 +09:00
FORCE_SETS Refactoring using formatter 2021-10-17 08:11:06 +09:00
POSCAR-unitcell Refactoring using formatter 2021-10-17 08:11:06 +09:00
README.md Update examples to recommend phonopy-load 2024-08-12 15:30:57 +09:00
phonopy_disp.yaml Update examples to recommend phonopy-load 2024-08-12 15:30:57 +09:00
vaspruns.tar.lzma Update examples of Al2O3, CaTiO3, Cr, and MgB2 2020-06-08 21:16:56 +09:00

README.md

Corundum Al2O3

Forces were calculated in the 2x2x1 supercell of the hexagonal lattice by VASP with 500eV cutoff energy and 6x6x1 k-point mesh. Dielectric constant and Born effective charge tensors were calculated with the hexagonal unit cell. The Wyckoff positions are c and e, respectively, which can be found by

% phonopy -c POSCAR-unitcell --symmetry --pa=auto

phonopy_disp.yaml is created by

% phonopy -d --dim 2 2 1 --pa auto -c POSCAR-unitcell

The band structure is plotted using seekpath by

% phonopy-load --band auto -p

where seekpath can be installed by pip install seekpath.