mirror of https://github.com/phonopy/phonopy.git
13 lines
751 B
Plaintext
13 lines
751 B
Plaintext
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.
|