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 ?
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- Fri Apr 05, 2019 8:39 am
- Forum: VTSTTools
- Topic: spin polarised calculation with HSE
- Replies: 0
- Views: 97979