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phonopy/example/NaCl-gruneisen
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Atsushi Togo d0cb626b0f Refactoring using formatter 2021-10-17 08:11:06 +09:00
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NaCl-0.995 Refactoring using formatter 2021-10-17 08:11:06 +09:00
NaCl-1.00 Refactoring using formatter 2021-10-17 08:11:06 +09:00
NaCl-1.005 Refactoring using formatter 2021-10-17 08:11:06 +09:00
README Very minor update of README in NaCl-gruneisen 2018-07-23 13:53:34 +09:00

README 

For band structure type calculation:

% 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:

% 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