LDAU

LDAU = .TRUE. | .FALSE.
Default: LDAU = .FALSE.

Description: LDAU=.TRUE. switches on DFT+U.

LDAU is the main control tag to switch on DFT+U. Check LDAUTYPE for an overview of the available methods. A typical setup in the INCAR file may include

 LDAU      = .TRUE.
 LDAUTYPE  = 2 
 LDAUL     = 2 -1      # l quantum number where U is added for each atom; -1 is no U added
 LDAUU     = 7.00 0.00 # on-site Coulomb interaction (in eV) for each atom 
 LDAUJ     = 1.00 0.00 # on-site exchange interaction (in eV) for each atom
 LMAXMIX   = 4

Note on band-structure calculation: The CHGCAR file contains only information up to angular momentum quantum number $l$ =LMAXMIX for the on-site PAW occupancy matrices. When the CHGCAR file is read and kept fixed in the course of the calculations (ICHARG=11), the results will necessarily be not identical to a self-consistent run. The deviations are often large for DFT+U calculations. For the calculation of band structures within the DFT+U approach, it is hence strictly required to increase LMAXMIX to 4 ( $d$ elements) and 6 ( $f$ elements).

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