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 Tags and Sections ==
== 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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[[The_VASP_Manual|Contents]]


[[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 and (LDAUU and LDAUJ, respectively). It is therefore not meaningful to compare the total energies resulting from calculations with different and/or , or in case of Dudarev's approach (LDAUTYPE=2).

Related tags and articles

LDAU, LDAUTYPE, LDAUL, LDAUJ, LDAUPRINT

Examples that use this tag