LDAUU

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Revision as of 08:14, 9 May 2023 by Huebsch (talk | contribs)

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

Description: Sets the effective on-site Coulomb interactions (eV).


{{TAG|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

Examples that use this tag