LDAUJ

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

Description: LDAUJ specifies the strength of the effective on-site exchange 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 [math]\displaystyle{ U }[/math] and [math]\displaystyle{ J }[/math] (LDAUU and LDAUJ, respectively). 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 case of Dudarev's approach (LDAUTYPE=2).