DFT+U: Difference between revisions
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LASPH = .TRUE. | LASPH = .TRUE. | ||
LDAU = .TRUE. | LDAU = .TRUE. | ||
LDAUL = 3 1 | LDAUL = 3 1 | ||
LDAUU = 5.5 0.0 | LDAUU = 5.5 0.0 | ||
LDAUJ = 1.0 0.0 | LDAUJ = 1.0 0.0 | ||
NPAR = 4 | NPAR = 4 | ||
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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" | |||
:→ | :→ | ||
Revision as of 11:55, 25 October 2012
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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
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"
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