LDAUU: Difference between revisions
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Description: Sets the effective on-site Coulomb interactions (eV). | Description: Sets the effective on-site Coulomb interactions (eV). | ||
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{{TAG|LDAUU} specifies the strength of the effective on-site Coulomb interactions in eV. It must hold one value for each atomic species. | {{TAG|LDAUU}} specifies the strength of 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).}} | {{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).}} | ||
{{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.}} | {{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.}} | ||
Latest revision as of 08:14, 9 May 2023
LDAUU = [real array]
Default: LDAUU = NTYP*0.0
Description: Sets the effective on-site Coulomb interactions (eV).
LDAUU specifies the strength of 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