spin polarised calculation with HSE

Bader charge density analysis

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chandrima
Posts: 3
Joined: Wed Apr 20, 2011 2:05 am

spin polarised calculation with HSE

Post by chandrima »

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.

Chandrima
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