LDAUU: Difference between revisions
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{{TAG|LDAUL}}, | {{TAG|LDAUL}}, | ||
{{TAG|LDAUJ}}, | {{TAG|LDAUJ}}, | ||
{{TAG|LDAUPRINT}} | {{TAG|LDAUPRINT}}, | ||
{{TAG|LMAXMIX}}, | |||
{{TAG|DFT+U: formalism}} | |||
{{sc|LDAUU|Examples|Examples that use this tag}} | {{sc|LDAUU|Examples|Examples that use this tag}} | ||
Revision as of 13:11, 11 April 2022
LDAUU = [real array]
Default: LDAUU = NTYP*0.0
Description: LDAUU specifies the strength of the effective on-site Coulomb interactions.
Mind: one has to specify one number for each atomic species.
Warning: it is important to be aware of the fact that when using DFT+U, in general the total energy will depend on the parameters [math]\displaystyle{ U }[/math] and [math]\displaystyle{ J }[/math] (LDAUU and LDAUJ, respectively). It is therefore not meaningful to compare the total energies resulting from calculations with different [math]\displaystyle{ U }[/math] and/or [math]\displaystyle{ J }[/math], or [math]\displaystyle{ U-J }[/math] in case of Dudarev's approach (LDAUTYPE=2).
Related tags and articles
LDAU, LDAUTYPE, LDAUL, LDAUJ, LDAUPRINT, LMAXMIX, DFT+U: formalism