LDAU: Difference between revisions

Revision as of 17:59, 6 April 2022

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

Examples that use this tag

Contents

Revision as of 08:18, 6 April 2022 (view source) Ftran (talk \| contribs) No edit summary ← Older edit		Revision as of 17:59, 6 April 2022 (view source) Ftran (talk \| contribs) No edit summary Newer edit →
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:~~LSDA~~+U]]		[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:DFT+U]]