mirror of https://github.com/phonopy/phonopy.git
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| .. | ||
| Al-QHA.py | ||
| POSCAR--1 | ||
| POSCAR--2 | ||
| POSCAR--3 | ||
| POSCAR--4 | ||
| POSCAR--5 | ||
| POSCAR-0 | ||
| POSCAR-1 | ||
| POSCAR-2 | ||
| POSCAR-3 | ||
| POSCAR-4 | ||
| POSCAR-5 | ||
| README | ||
| 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 | ||
README
This is an example of usage of phonopy-qha.
The POSCAR's are the unit cells used to calculate thermal properties at volumes (2x2x2 supercell, VASP 5.2.11, PBE, smearing 1.0, 12x12x12 k-points, 48x48x48 q-points). 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}} --sparse=50
For more plots in pdf,
% phonopy-qha -s e-v.dat thermal_properties.yaml-{-{5..1},{0..5}} --sparse=50