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Fix Cu-QHA README

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Atsushi Togo 2019-04-03 22:57:43 +09:00
parent a5a9d6c676
commit 46309110b5
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example/Cu-QHA/README
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@ -8,8 +8,6 @@ or with temperature dependent electronic free energy
% phonopy-qha -p --tmax=1300 --efe fe-v.dat e-v.dat thermal_properties.yaml-{00..10}
In the latter case, unit cell volumes are read from thermal_properties.yaml files. In old phonopy, the volume information was not written in thermal_properties.yaml file, therefore, calculating thermal_properties.yaml with newer phonopy is necessary to use this feature.
The format of fe-v.dat file as follows. The first column gives temperatures. The remaining columns are for electronic free energies with different volumes. The order of columns (except for temperature colunm) has to correspond to that of thermal_properties.yaml files to be passed to phonopy-qha command, i.e., thermal_properties.yaml-{00..10} in the above example.
fe-v.dat was created from vasprun.xml's of unit cell electronic structure calculations by