[Wien] Questions about "-orbc" calculations

[Hongbin Zhang]

Dear Prof. Blaha and wien users,

Recently I am trying to do calculations on J=1/2 insulation iridates using
LDA+U+SOC as implemented in WIEN2k. However, I found that it is very hard
to converge to the desired insulating states with U smaller than 3 eV 
(J=0). Moreover, the ratio of spin and orbital moments is one if a large
U, for instance, U=4 eV is used. This deviates also from what is expected
that the ratio between spin and orbital moments should be 1/2.

So my first questionsis , does any of you have ever done such calculations
on J=1/2 iridates? I could not find any calculations done by wien2k in the
literature. Is there any pitfalls that it is not doable?

Since I could not converge it within normal self-consistent routines, I
tried to make some density matrices up with desired spin/orbital moments
and also occupation numbers. Then I do x orb -up/dn and afterwards self-
consistent calculations with -orbc -so. After it converges, the orbital
and spin moments are totally different from what is expected/designed.
And also the density matrices in the case.scfdmup are quite different from
my inputs.

Here is my second question that how can one enforce the code to
converge to a desired density matrix? Or one can only generate a rigid
orbital potential and hope that the system will converge to the desired
one?

Any suggestion is welcome and appreciated!

Regards,

Hongbin