LDAUU: Difference between revisions

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{{TAGDEF|LDAUU|[real array]|NTYP*0.0}}
{{TAGDEF|LDAUU|[real array]|NTYP*0.0}}


Description: {{TAG|LDAUU}} specifies the strength of the effective on-site Coulomb interactions.
Description: {{TAG|LDAUU}} sets the effective on-site Coulomb interactions in eV.
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'''Mind''': one ''has'' to specify one number for each atomic species.
{{TAG|LDAUU} specifies the effective on-site Coulomb interactions in eV. It must hold one value for each atomic species.
 
{{NB|warning|The total energy will depend on the parameters <math>U</math> ({{TAG|LDAUU}}) and <math>J</math> ({{TAG|LDAUJ}}). 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 the 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).
{{NB|mind|For {{TAG|LDAUTYPE}}{{=}}3, the {{TAG|LDAUU}} and {{TAG|LDAUJ}} tags specify the strength (in eV) of the spherical potential acting on the spin-up and spin-down manifolds, respectively.}}


== Related tags and articles ==
== Related tags and articles ==

Revision as of 08:10, 9 May 2023

LDAUU = [real array]
Default: LDAUU = NTYP*0.0 

Description: LDAUU sets the effective on-site Coulomb interactions in eV.


{{TAG|LDAUU} specifies the effective on-site Coulomb interactions in eV. It must hold one value for each atomic species.

Warning: The total energy will depend on the parameters (LDAUU) and (LDAUJ). It is, therefore, not meaningful to compare the total energies resulting from calculations with different and/or ; or in the case of Dudarev's approach (LDAUTYPE=2).
Mind: For LDAUTYPE=3, the LDAUU and LDAUJ tags specify the strength (in eV) of the spherical potential acting on the spin-up and spin-down manifolds, respectively.

Related tags and articles

LDAU, LDAUTYPE, LDAUL, LDAUJ, LDAUPRINT, LMAXMIX, DFT+U: formalism

Examples that use this tag