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 | == 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}} | ||
---- | ---- | ||
[[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