LDAU: Difference between revisions

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(Created page with '{{TAGDEF|LDAU|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LDAU}}=.TRUE. switches on the L(S)DA+U. ---- == Related Tags and Sections == {{TAG|LDAUTYPE}}, {{TAG|LDAUL}}, {{T…')
 
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Description: {{TAG|LDAU}}=.TRUE. switches on the L(S)DA+U.
Description: {{TAG|LDAU}}=.TRUE. switches on the L(S)DA+U.
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'''Note on bandstructure calculation''': The {{FILE|CHGCAR}} file contains only information up to ''L''={{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 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 {{TAG|LMAXMIX}} to 4 (d elements) and 6 (f elements).
== Related Tags and Sections ==
== Related Tags and Sections ==
{{TAG|LDAUTYPE}},
{{TAG|LDAUTYPE}},
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{{TAG|LDAUU}},
{{TAG|LDAUU}},
{{TAG|LDAUJ}},
{{TAG|LDAUJ}},
{{TAG|LDAUPRINT}}
{{TAG|LDAUPRINT}},
{{TAG|LMAXMIX}}
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[[The_VASP_Manual|Contents]]
[[The_VASP_Manual|Contents]]


[[Category:INCAR]][[Category:LDA+U]]
[[Category:INCAR]][[Category:LDA+U]]

Revision as of 13:53, 2 March 2011

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 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


Contents