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by tdh10
Fri Apr 05, 2019 8:39 am
Forum: VTSTTools
Topic: spin polarised calculation with HSE
Replies: 0
Views: 12305

spin polarised calculation with HSE

I have been trying to do a spin polarized calculation with HSE
(ISPIN =2) of a certain system and am getting an error message which looks as follows :

EDWAV: internal error, the gradient is not orthogonal 1

Can somebody please help ?