LDAUU: Difference between revisions

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

U

(LDAUU) and

J

(LDAUJ). It is, therefore, not meaningful to compare the total energies resulting from calculations with different

U

and/or

J

; or

U-J

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.

@@ Line 1: / Line 1: @@
 {{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.
 ----
-'''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.}}
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