LDAUJ: Difference between revisions
(Created page with '{{TAGDEF|LDAUJ|[real array]|NTYP*0.0}} Description: {{TAG|LDAUJ}} specifies the strength of the effective on-site exchange interactions. ---- '''Mind''': one ''has'' to specify …') |
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{{TAGDEF|LDAUJ|[real array]|NTYP*0.0}} | {{TAGDEF|LDAUJ|[real array]|NTYP*0.0}} | ||
Description: | Description: Sets the effective on-site exchange interactions (eV). | ||
---- | ---- | ||
{{TAG|LDAUJ}} specifies the strength of the effective on-site exchange 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|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 | == Related tags and articles == | ||
{{TAG|LDAU}}, | {{TAG|LDAU}}, | ||
{{TAG|LDAUTYPE}}, | {{TAG|LDAUTYPE}}, | ||
{{TAG|LDAUL}}, | {{TAG|LDAUL}}, | ||
{{TAG|LDAUU}}, | {{TAG|LDAUU}}, | ||
{{TAG|LDAUPRINT}} | {{TAG|LDAUPRINT}}, | ||
{{TAG|LMAXMIX}}, | |||
{{TAG|DFT+U: formalism}} | |||
{{sc|LDAUJ|Examples|Examples that use this tag}} | |||
---- | ---- | ||
[[Category:INCAR]][[Category: | [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:DFT+U]] | ||
Latest revision as of 08:13, 9 May 2023
LDAUJ = [real array]
Default: LDAUJ = NTYP*0.0
Description: Sets the effective on-site exchange interactions (eV).
LDAUJ specifies the strength of the effective on-site exchange 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, LDAUU, LDAUPRINT, LMAXMIX, DFT+U: formalism