[Wien] Force minimization, net magnetic moment

[Laurence Marks]

I mean :ENE

Please send me directly (and maybe Peter) your final case.scfm file and
also case.struct, or provide a link. You keep on providing incomplete
information so we have no real idea -- we are guessing (I am for certain).

For instance, the composition you write of (Lu0.5Sc0.5)FeO3 is not AFM
except in a large supercell as it contains an extra 0.05Lu beyond the
stoichiometric (Lu0.5Sc0.5)3+ Fe3+ (O2-)3.

On Fri, Mar 13, 2020 at 10:20 AM Ali Baghizhadeh <ali.baghizhadeh at ua.pt>
wrote:

> Dear Prof. Marc
>
> Do you mean by “ENERGY”, the total energy? (like grepline :ENE “case.scf”
> 1)
>
> Bascially the total energy conerges well and quick.
>
> For Lu: it is not magnetic and MMI of Lu is zero. When there is net
> magnetic moment, it goes to oxygen ions.
>
> I will try my next run with more realistic cc and ec, thank you.
>
> Best regards
>
> Ali
>
>
>
>
>
> *From:* Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf
> Of *Laurence Marks
> *Sent:* Friday, 13 March 2020 16:09
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Subject:* Re: [Wien] Force minimization, net magnetic moment
>
>
>
> 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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-- 
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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