mirror of https://github.com/phonopy/phonopy.git
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| .. | ||
| POSCAR--1 | ||
| POSCAR--2 | ||
| POSCAR--3 | ||
| POSCAR--4 | ||
| POSCAR--5 | ||
| POSCAR-0 | ||
| POSCAR-1 | ||
| POSCAR-2 | ||
| POSCAR-3 | ||
| POSCAR-4 | ||
| POSCAR-5 | ||
| README | ||
| Si.py | ||
| disp.yaml | ||
| e-v.dat | ||
| thermal_properties.yaml--1 | ||
| thermal_properties.yaml--2 | ||
| thermal_properties.yaml--3 | ||
| thermal_properties.yaml--4 | ||
| thermal_properties.yaml--5 | ||
| thermal_properties.yaml-0 | ||
| thermal_properties.yaml-1 | ||
| thermal_properties.yaml-2 | ||
| thermal_properties.yaml-3 | ||
| thermal_properties.yaml-4 | ||
| thermal_properties.yaml-5 | ||
| vasprun_xmls.tar.lzma | ||
README
This is an example of usage of phonopy-qha.
The POSCAR's are the conventional unit cells used to calculate thermal properties at volumes (2x2x2 supercell, VASP 4.6.35, PBE, 3x3x3 k-points, 20x20x20 q-points for conventional unit cell, i.e., without --pa, and --tstep=2). Experimental values may be found at http://en.wikipedia.org/wiki/Thermal_expansion .
The following command demonstrates the quasi-harmonic approximation calculation.
% phonopy-qha e-v.dat thermal_properties.yaml-{-{5..1},{0..5}}
For more plots in pdf,
% phonopy-qha -s e-v.dat thermal_properties.yaml-{-{5..1},{0..5}}
Before running Si.py, FORCE_SETs have to be created from vasprun.xml's, that are in the compressed file, with disp.yaml that is contained in this directory.