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Update Si-QHA example

This commit is contained in:
Atsushi Togo 2017-03-16 08:42:58 +09:00
parent cfa4f6e080
commit 755be9bb9d
40 changed files with 8967 additions and 74928 deletions
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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 4.6.35, PBE, 3x3x3 k-points, 24x24x24 q-points). Experimental values may be found at http://en.wikipedia.org/wiki/Thermal_expansion .
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.

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