LDAUU

From VASP Wiki

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 the L(S)DA+U, in general the total energy will depend on the parameters U and J (LDAUU and LDAUJ, respectively). It is therefore not meaningful to compare the total energies resulting from calculations with different U and/or J, or U-J in case of Dudarev's approach (LDAUTYPE=2).

Related Tags and Sections

LDAU, LDAUTYPE, LDAUL, LDAUJ, LDAUPRINT

Example Calculations using this Tag

Constraining the local magnetic moments, Determining the Magnetic Anisotropy, Estimation of J magnetic coupling, Including the Spin-Orbit Coupling, NiO GGA+U, NiO LSDA+U


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