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Very minor update of README in NaCl-gruneisen

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Atsushi Togo 2018-07-23 13:53:34 +09:00
parent a51a9a7ee6
commit 69b0d4339d
1 changed files with 2 additions and 2 deletions
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example/NaCl-gruneisen/README
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For band structure type calculation:
% 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
% 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
For mesh sampling calculation:
% 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
% 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