Total energy, geometry optimization, DFT+U, spin....
Moderator: bguster
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Fatima Zahra
- Posts: 4
- Joined: Wed Mar 21, 2018 1:00 am
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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
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ebousquet
- Posts: 469
- Joined: Tue Apr 19, 2011 11:13 am
- Location: University of Liege, Belgium
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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
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ebousquet
- Posts: 469
- Joined: Tue Apr 19, 2011 11:13 am
- Location: University of Liege, Belgium
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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