DFT+U: Difference between revisions
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go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Group Pages]] | go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Group Pages]] | ||
'''''UNDER CONSTRUCTION...''''' | |||
To perform a DFT + U calculation with VASP you just have to add the following flags to your INCAR file: | To perform a DFT + U calculation with VASP you just have to add the following flags to your INCAR file: | ||
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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" | '''''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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Revision as of 12:03, 25 October 2012
go back to Main Page, Computational Resources, Chemistry & More, Group Pages
UNDER CONSTRUCTION...
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
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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