LDAUU
LDAUU = [real array]
Default: LDAUU = NTYP*0.0
Description: LDAUU sets the effective on-site Coulomb interactions in eV.
{{TAG|LDAUU} specifies 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, DFT+U: formalism