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phonopy/example/SiO2-HP
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Atsushi Togo f2f7b6a064 Update examples to recommend phonopy-load 2024-08-12 15:30:57 +09:00
..
BORN Update examples 2016-09-14 16:57:58 +09:00
FORCE_SETS Refactoring using formatter 2021-10-17 08:11:06 +09:00
INCAR Update examples 2016-09-14 16:57:58 +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 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

SiO2 high pressure phase of Stishovite

The unit cell was relaxed using VASP with PSTRESS = 400 in INCAR. In BORN file, Born effective charges of atom 1 and 3 are written. Dielectric and Born effective charge tensors were calculated using VASP with LEPSILON = .TRUE. in INCAR. Band structure with LO-TO splitting is plotted by

% phonopy-load --band "0.5 0.5 0.5  0.0 0.0 0.0  0.5 0.5 0.0  0.0 0.5 0.0" -p

Small imaginary acoustic mode may appear due to the shortage of supercell size.

An animation file for the v_sim viewer is created by

% phonopy-load --anime 0 0 0

INCAR file in this directory gives an example of setting for calculating Born effective charge and dielectric constant.