Potential bug in `t_max` for `PhonopyQHA` call?
https://github.com/materialsproject/atomate2/blob/68447d313890113c5eb53e5a41f7c24d325dbc58/src/atomate2/common/schemas/qha.py#L138-L148
When calling `PhonopyQHA`, there is weird subtlety to keep in mind from the docstring in phonopy:
> t_max: float
Maximum temperature to be calculated. This has to be not
greater than the temperature of the third element from the
end of 'temperatre' elements. If max_t=None, the temperature
of the third element from the end is used.
It looks to me like this may not be satisfied, although I am not 100% sure. There is some discussion at https://github.com/phonopy/phonopy/issues/27.
关闭于 2026-03-08 3 条评论