LDAUU: Difference between revisions
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'''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>U</math> and <math>J</math> ({{TAG|LDAUU}} and {{TAG|LDAUJ}}, respectively). It is therefore not meaningful to compare the total energies resulting from calculations with different <math>U</math> and/or <math>J</math>, or <math>U-J</math> in case of Dudarev's approach ({{TAG|LDAUTYPE}}=2). | '''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>U</math> and <math>J</math> ({{TAG|LDAUU}} and {{TAG|LDAUJ}}, respectively). It is therefore not meaningful to compare the total energies resulting from calculations with different <math>U</math> and/or <math>J</math>, or <math>U-J</math> in case of Dudarev's approach ({{TAG|LDAUTYPE}}=2). | ||
== Related | == Related tags and articles == | ||
{{TAG|LDAU}}, | {{TAG|LDAU}}, | ||
{{TAG|LDAUTYPE}}, | {{TAG|LDAUTYPE}}, | ||
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{{sc|LDAUU|Examples|Examples that use this tag}} | {{sc|LDAUU|Examples|Examples that use this tag}} | ||
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[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:DFT+U]] | [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:DFT+U]] | ||
Revision as of 14:29, 8 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