LDAU: Difference between revisions

Latest revision as of 07:58, 1 May 2025

LDAU = .TRUE. | .FALSE.
Default: LDAU = .FALSE.

Description: LDAU=.TRUE. switches on DFT+U.

LDAU is the main control tag to switch on DFT+U. Check LDAUTYPE for an overview of the available methods. A typical setup in the INCAR file may include

 LDAU      = .TRUE.
 LDAUTYPE  = 2 
 LDAUL     = 2 -1      # l quantum number where U is added for each atom; -1 is no U added
 LDAUU     = 7.00 0.00 # on-site Coulomb interaction (in eV) for each atom 
 LDAUJ     = 1.00 0.00 # on-site exchange interaction (in eV) for each atom
 LMAXMIX   = 4

Note on band-structure calculation: The CHGCAR file contains only information up to angular momentum quantum number $l$ =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 necessarily be 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 ( $d$ elements) and 6 ( $f$ elements).

@@ Line 3: / Line 3: @@
 Description: {{TAG|LDAU}}=.TRUE. switches on DFT+U.
 ----
-'''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).
+{{TAG|LDAU}} is the main control tag to switch on DFT+U. Check {{TAG|LDAUTYPE}} for an overview of the available methods. A typical setup in the INCAR file may include
+  {{TAGBL|LDAU}}      = .TRUE.
+  {{TAGBL|LDAUTYPE}}  = 2
+  {{TAGBL|LDAUL}}     = 2 -1      # l quantum number where U is added for each atom; -1 is no U added
+  {{TAGBL|LDAUU}}     = 7.00 0.00 # on-site Coulomb interaction (in eV) for each atom
+  {{TAGBL|LDAUJ}}     = 1.00 0.00 # on-site exchange interaction (in eV) for each atom
+  {{TAGBL|LMAXMIX}}   = 4
+'''Note on band-structure 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 necessarily be 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).
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