DFT+U

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

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DFT+U

Postby 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
Fatima Zahra
 
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Re: DFT+U

Postby 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
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Re: DFT+U

Postby 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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