LDAU: Difference between revisions

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Description: {{TAG|LDAU}}=.TRUE. switches on DFT+U.
Description: {{TAG|LDAU}}=.TRUE. switches on DFT+U.
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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 selfconsistent 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>l</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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{{TAG|LDAUJ}},
{{TAG|LDAUJ}},
{{TAG|LDAUPRINT}},
{{TAG|LDAUPRINT}},
{{TAG|LMAXMIX}}
{{TAG|LMAXMIX}},
{{TAG|DFT+U: formalism}}


{{sc|LDAU|Examples|Examples that use this tag}}
{{sc|LDAU|Examples|Examples that use this tag}}
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[[The_VASP_Manual|Contents]]


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

Latest revision as of 13:11, 11 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, DFT+U: formalism

Examples that use this tag