Perhaps some else in the list has a more direct answer or knows of
better literature containing information for answering your question.
However, you might have a look at the reading material below that might
contain some information on experiment and calculation that possibly can
help you to
Dear Wien2k users/team
When optimizing some structure I sometimes find an observable
differences between my computations and the published results in
literature
As I know DFT calculations are carried out for the ground state which
should be different from experimental conditions.
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