[Wien] Force minimization, net magnetic moment

[Peter Blaha]

I don't understand:
  MMT= 0.00184, MMI: Fe1=3.63779, Fe2=-0.35915

How can a moment of +3.6 and -0.35 cancel to almost zero moment in the 
cell ??
There must be some other atoms carrying a sizable moment.

or  MMT= 0.95, MMI: Fe1=3.78782, Fe2=-3.59472
these 2 Fe moments nearly cancel, bu you have a large MMT  ???

Check the other moments. And if you stated those atoms with FM moments 
(Lu, Sc, O), redo the calculations with either zero or AFM moments for 
these atoms.

On 3/13/20 3:59 PM, Ali Baghizhadeh 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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