[Wien] Force minimization, net magnetic moment

[Ali Baghizhadeh]

Dear WIEN2k users

I am running force minimization on my structure, h-(Lu0.5Sc0.5)FeO3, with Fe spins up (Fe1) and down (Fe2) in two alternative planes (so net zero magnetic moment in unit cell), WIEN2k_19.1, RKMAx:7.
However whatever criteria I am using, the net magnetic moment goes to some values around 1 once I run force minimization. In normal scf run, only if the charge criteria is low like 0.001 or no charge convergence, I may face net magnetic moment.
A typical procedure of force minimization is like this:

1-      Coverge scf: runsp_lapw -p -fc 1 -ec 0.00001 -cc 0.00001  (result: MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915).

2-      min -I -j "runsp_lapw -p -I -i 120 -cc 0.00001 -fc 2" (also tried fc=5 and 1), (result: MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472)
I would like to know weather I am running wrong commands or I am missing something else, as Lawrence Mark in his text "Optimization-Notes", mentioned that for spin polarized cases, force minimization may need more care.

* I did not see any warning in scf files.

Best regards and thank you.
Ali

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