LDAU: Difference between revisions
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{{TAGDEF|LDAU|.TRUE. {{!}} .FALSE.|.FALSE.}} | {{TAGDEF|LDAU|.TRUE. {{!}} .FALSE.|.FALSE.}} | ||
Description: {{TAG|LDAU}}=.TRUE. switches on | 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 (d elements) and 6 (f 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 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 (d elements) and 6 (f elements). | ||
Revision as of 18:07, 6 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 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 LMAXMIX to 4 (d elements) and 6 (f elements).
Related Tags and Sections
LDAUTYPE, LDAUL, LDAUU, LDAUJ, LDAUPRINT, LMAXMIX