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phonopy/example/Si-gruneisen
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Atsushi Togo 7f5a732efb Commit version 1.6.3 2012-12-11 17:15:20 +09:00
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minus Commit version 1.6.3 2012-12-11 17:15:20 +09:00
orig Commit version 1.6.3 2012-12-11 17:15:20 +09:00
plus Commit version 1.6.3 2012-12-11 17:15:20 +09:00
README Commit version 1.6.3 2012-12-11 17:15:20 +09:00

README 

For band structure type calculation:

% gruneisen orig plus minus --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

For mesh sampling calculation:

% % gruneisen orig plus minus --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