[Wien] questions about ORB

[vahid ghanbarian]

Dear WIEN2k users



In the ORB section of user's guide, the below statements were written:

If LDA+U is used in an unrestricted, general way, it introduces an orbital
field in the calculation. If the LDA+U orbital polarization is not needed,
it is sufficient to run real version of LAPW1, which then automatically puts
the orbital field equal to zero. For systems without the center of inversion
when LAPW1 must be complex, an extra averaging of LDA+U potential is
necessary.

I have some questions.

1. Is this statement true? When we have a system with the centre of
inversion, all of the component of orbital dependent potential will be real.

2. Dose the real version of LAPW1 put the orbital field equal to zero in a
system with the centre of inversion that has only real component of orbital
dependent potential?

3. How can we do the extra averaging of the LDA+U potential for system
without the centre of inversion, when LAPW1 must be complex?



Best regards

Vahid Ghanbarian.
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