LDAUU

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Revision as of 13:11, 11 April 2022 by Ftran (talk | contribs)

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

Description: LDAUU specifies the strength of the effective on-site Coulomb interactions.


Mind: one has to specify one number for each atomic species.

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 and (LDAUU and LDAUJ, respectively). It is therefore not meaningful to compare the total energies resulting from calculations with different and/or , or in case of Dudarev's approach (LDAUTYPE=2).

Related tags and articles

LDAU, LDAUTYPE, LDAUL, LDAUJ, LDAUPRINT, LMAXMIX, DFT+U: formalism

Examples that use this tag