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
Search found 3 matches
- Mon Oct 02, 2017 12:42 pm
- Forum: Link to other codes
- Topic: DFT+U
- Replies: 2
- Views: 3170
- Sun Sep 24, 2017 11:24 pm
- Forum: Ground state
- Topic: DFT+U
- Replies: 1
- Views: 2229
DFT+U
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
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
- Mon May 01, 2017 11:13 pm
- Forum: Ground state
- Topic: problem with paw pseudopotentials calculations.
- Replies: 1
- Views: 2048
problem with paw pseudopotentials calculations.
Dear abinit users, I encounter a problem with paw pseudopotentials calculations. I performed volume optimisation of LaCrO3 cell with 5 atoms using the new paw dataset from abinit website. I obtained a lattice parameter in a good agreement with other theoretical works. Next I tried to performe surfac...