DFT+U: Difference between revisions
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GGA = PW | PB | LM | 91 | PE | RP | PS | AM (Depending on the functional you want to use) | |||
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) | |||
'''''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). For further details see VASP manual. | |||
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Revision as of 13:20, 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:
GGA = PW | PB | LM | 91 | PE | RP | PS | AM (Depending on the functional you want to use)
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). For further details see VASP manual.
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