[Phonopy-users] Mode Gruneisen parameter calculation

[Chenhan L. <che...@be...>]

Dear All,

     Recently i want to use phonopy package to calculate the mode Gruneisen
parameter. There is a detail i am not clear. "The unitcells at these
volumes have to be fully relaxed under the constraint of each volume" .
Does this mean the mode Gruneisen parameter is the relaxed-ion mode
Gruneisen parameter? And why we should relax the atom positions at each
volume?

     Is there anyone familiar with Mode Gruneisen parameter calculation and
look forward your explanation.

Best,
Chenhan