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Output renormalized FORCE_SETS

Open chejunwei2 opened this issue 11 months ago • 2 comments

Dear developer, I want to get the renormalized FORCE_SETS from the Dynaphopy package. But I found that the IFCs I get are in FORCE_CONSTANTS format. So I would like to know if Dynaphopy can output IFCs in FORCE_SETS format. Or if it can convert FORCE_CONSTANTS to FORCE_SETS. Best regards, junwei

chejunwei2 avatar Mar 22 '24 02:03 chejunwei2

HI @chejunwei2 , dynaphopy currently does not have this feature. However the force constants format is identical to the one used by phonopy. Have you check if phonopy implements this option?

abelcarreras avatar Mar 22 '24 09:03 abelcarreras

Thanks very much for you reply. I have checked, and phonopy can convert FORCE_SETS to FORCE_CONSTANTS, but the reverse doesn't work.

chejunwei2 avatar Mar 24 '24 02:03 chejunwei2