LDAU: Difference between revisions
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{{TAG|LDAUPRINT}}, | {{TAG|LDAUPRINT}}, | ||
{{TAG|LMAXMIX}} | {{TAG|LMAXMIX}} | ||
== Example Calculations using this Tag == | |||
{{TAG|NiO LSDA+U}} | |||
---- | ---- | ||
[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]][[Category:LDA+U]] | [[Category:INCAR]][[Category:LDA+U]] | ||
Revision as of 15:15, 15 February 2017
LDAU = .TRUE. | .FALSE.
Default: LDAU = .FALSE.
Description: LDAU=.TRUE. switches on the L(S)DA+U.
Note on bandstructure 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 be necessarily not identical to a selfconsistent run. The deviations are often large for L(S)DA+U calculations. For the calculation of band structures within the L(S)DA+U approach, it is hence strictly required to increase LMAXMIX to 4 (d elements) and 6 (f elements).
Related Tags and Sections
LDAUTYPE, LDAUL, LDAUU, LDAUJ, LDAUPRINT, LMAXMIX