[Wien] Force minimization, net magnetic moment

[Laurence Marks]

Which energy is lower? The lower energy is more correct.

N.B., is the Lu magnetic? Did you ever pay attention to this?
N.N.B., your -cc and -ec values are too small for reality.

On Fri, Mar 13, 2020 at 10:00 AM Ali Baghizhadeh <ali.baghizhadeh at ua.pt>
wrote:

> 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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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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