Total energy, geometry optimization, DFT+U, spin....
Moderator: bguster
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lakhal
- Posts: 3
- Joined: Mon May 01, 2017 9:26 pm
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by lakhal » Sun Sep 24, 2017 11:24 pm
Dear abinit users
I have a question about DFT + U, I read in the abinit tutorial just the example of LDA + U, my question is: can I use GGA + U or not?
Thanks to all
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amadon
- Posts: 46
- Joined: Mon Aug 24, 2009 10:58 am
Post
by amadon » Mon Apr 23, 2018 11:49 am
Hello,
Yes, you can use whatever functional in combination with +U.
Indeed LDA+U should be replaced in general by DFT+U
best regards
Bernard
Bernard Amadon
CEA
France