LDAU: Difference between revisions
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{{TAG|LDAUJ}}, | {{TAG|LDAUJ}}, | ||
{{TAG|LDAUPRINT}}, | {{TAG|LDAUPRINT}}, | ||
{{TAG|LMAXMIX}} | {{TAG|LMAXMIX}}, | ||
{{TAG|DFT+U: formalism}} | |||
{{sc|LDAU|Examples|Examples that use this tag}} | {{sc|LDAU|Examples|Examples that use this tag}} | ||
Latest revision as of 13:11, 11 April 2022
LDAU = .TRUE. | .FALSE.
Default: LDAU = .FALSE.
Description: LDAU=.TRUE. switches on DFT+U.
Note on bandstructure calculation: The CHGCAR file contains only information up to angular momentum quantum number =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 be necessarily 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 ( elements) and 6 ( elements).
Related tags and articles
LDAUTYPE, LDAUL, LDAUU, LDAUJ, LDAUPRINT, LMAXMIX, DFT+U: formalism