DFT+U: Difference between revisions
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'''NOTE:''' | '''''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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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
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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