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 $U$ 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 articles