mirror of https://github.com/phonopy/phonopy.git
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| .. | ||
| BORN | ||
| FORCE_SETS | ||
| INCAR | ||
| POSCAR-unitcell | ||
| README.md | ||
| phonopy_disp.yaml | ||
| vaspruns.tar.lzma | ||
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.