DFT+U: Difference between revisions
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To perform a DFT + U calculation with VASP you just have to add the following flags to your INCAR file: | |||
LASPH = .TRUE. | |||
LDAU = .TRUE. | |||
LDAUL = 3 1 | |||
LDAUU = 5.5 0.0 | |||
LDAUJ = 1.0 0.0 | |||
NPAR = 4 | |||
Revision as of 11:53, 25 October 2012
go back to Main Page, Computational Resources, Chemistry & More, Group Pages
To perform a DFT + U calculation with VASP you just have to add the following flags to your INCAR file:
LASPH = .TRUE. LDAU = .TRUE. LDAUL = 3 1 LDAUU = 5.5 0.0 LDAUJ = 1.0 0.0 NPAR = 4
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