LDAU: Difference between revisions

Revision as of 10:10, 20 March 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

Examples that use this tag

Contents

@@ Line 13: / Line 13: @@
 {{TAG|LMAXMIX}}
-== Example Calculations using this Tag ==
+{{sc|LDAU|Examples|Examples that use this tag}}
-{{TAG|Constraining the local magnetic moments}}, {{TAG|Determining the Magnetic Anisotropy}}, {{TAG|Estimation of J magnetic coupling}}, {{TAG|Including the Spin-Orbit Coupling}}, {{TAG|NiO GGA+U}}, {{TAG|NiO LSDA+U}}
 ----
 [[The_VASP_Manual|Contents]]
 [[Category:INCAR]][[Category:LDA+U]]