LDAUJ

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

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

LDAUJ specifies the strength of the effective on-site exchange 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