mirror of https://github.com/phonopy/phonopy.git
11 lines
559 B
Plaintext
11 lines
559 B
Plaintext
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This is an example of usage of phonopy-qha.
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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 .
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The following command demonstrates the quasi-harmonic approximation calculation.
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% phonopy-qha e-v.dat thermal_properties.yaml-{-{5..1},{0..5}} --sparse=50
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For more plots in pdf,
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% phonopy-qha -s e-v.dat thermal_properties.yaml-{-{5..1},{0..5}} --sparse=50
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