mirror of https://github.com/phonopy/phonopy.git
8 lines
403 B
Plaintext
8 lines
403 B
Plaintext
For band structure type calculation:
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% phonopy-gruneisen NaCl-1.00 NaCl-1.005 NaCl-0.995 --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/4 3/4 0 0 0 1/2 1/2 1/2 1/2 0.0 1/2" -p -c POSCAR-unitcell --nac
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For mesh sampling calculation:
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% phonopy-gruneisen NaCl-1.00 NaCl-1.005 NaCl-0.995 --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --mesh="20 20 20" -p -c POSCAR-unitcell --nac
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