LDAUU: Difference between revisions
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[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:DFT+U]] | [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:DFT+U]][[Category:Strongly correlated electrons]] | ||
Latest revision as of 09:34, 9 June 2026
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 [math]\displaystyle{ U }[/math] (LDAUU) and [math]\displaystyle{ J }[/math] (LDAUJ). It is, therefore, not meaningful to compare the total energies resulting from calculations with different [math]\displaystyle{ U }[/math] and/or [math]\displaystyle{ J }[/math]; or [math]\displaystyle{ U-J }[/math] 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