DFT+U: Difference between revisions
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To perform a DFT + U calculation | To perform a DFT + U calculation using VASP you just have to add the following flags to your INCAR file: | ||
LDAU = .TRUE. | LDAU = .TRUE. | ||
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LDAUJ = 1.0 0.0 | LDAUJ = 1.0 0.0 | ||
LASPH = .TRUE. | |||
Revision as of 13:18, 25 October 2012
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UNDER CONSTRUCTION...
To perform a DFT + U calculation using VASP you just have to add the following flags to your INCAR file:
LDAU = .TRUE.
LDAUL = 3 1
LDAUU = 5.5 0.0
LDAUJ = 1.0 0.0
LASPH = .TRUE.
NOTE: In VASP there are several DFT + U approaches that can be used. You can specify the one you want by setting the corresponding values in the flag LDAUTYPE = "value". The default approach in VASP is the one introduced by Dudarev et al. (LDAUTYPE = 2)
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