LDAU: Difference between revisions

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'''Note on bandstructure calculation''': The {{FILE|CHGCAR}} file contains only information up to angular momentum quantum number <math>\ell</math>={{TAG|LMAXMIX}} for the [[LDAUTYPE#occmat|on-site PAW occupancy matrices]]. When the {{FILE|CHGCAR}} file is read and kept fixed in the course of the calculations ({{TAG|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 {{TAG|LMAXMIX}} to 4 (<math>d</math> elements) and 6 (<math>f</math> elements).
'''Note on bandstructure calculation''': The {{FILE|CHGCAR}} file contains only information up to angular momentum quantum number <math>\ell</math>={{TAG|LMAXMIX}} for the [[LDAUTYPE#occmat|on-site PAW occupancy matrices]]. When the {{FILE|CHGCAR}} file is read and kept fixed in the course of the calculations ({{TAG|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 {{TAG|LMAXMIX}} to 4 (<math>d</math> elements) and 6 (<math>f</math> elements).


== Related Tags and Sections ==
== Related tags and articles ==
{{TAG|LDAUTYPE}},
{{TAG|LDAUTYPE}},
{{TAG|LDAUL}},
{{TAG|LDAUL}},
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{{sc|LDAU|Examples|Examples that use this tag}}
{{sc|LDAU|Examples|Examples that use this tag}}
----
----
[[The_VASP_Manual|Contents]]


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

Revision as of 14:28, 8 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

Examples that use this tag