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by erichuff
Fri Aug 30, 2019 7:31 am
Forum: Bader
Topic: polarized calculation
Replies: 0
Views: 2017

polarized calculation

Hi
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 ?
Thanks.