DFT+U

Total energy, DFT+U, BigDFT,...

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Fatima Zahra
Posts: 4
Joined: Wed Mar 21, 2018 1:00 am

DFT+U

Post by Fatima Zahra » Sun Apr 01, 2018 6:20 pm

Hello
I want to calculate the U and J values for semi-fluorinated graphene, can we calculate U and J values using Cococcioni's approach and cRPA in the case of p orbital?
Best regards
Fatima Zahra

ebousquet
Posts: 372
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: DFT+U

Post by ebousquet » Wed Apr 18, 2018 10:22 pm

Hello Fatima,
Hummm, I think p-orbital has not been implemented. Bernard do you confirm?
Best wishes,
Eric

ebousquet
Posts: 372
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: DFT+U

Post by ebousquet » Mon Apr 23, 2018 2:36 pm

Dear Fatima,
The p-orbitals should be working, did you tried and this was not working? If not, please use the latest version of Abinit.
Best wishes,
Eric

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