[Wien] Force minimization, net magnetic moment

[Ali Baghizhadeh]

Dear Prof. Marc
I will send these files once i'll be connected. Thank you very much.
Best regards
Ali

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________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <laurence.marks at gmail.com>
Sent: Friday, March 13, 2020 4:36:06 PM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Force minimization, net magnetic moment

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<mailto: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<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<mailto: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<mailto: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<http://www.numis.northwestern.edu/>
Corrosion in 4D: www.numis.northwestern.edu/MURI<http://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<http://www.numis.northwestern.edu/>
Corrosion in 4D: www.numis.northwestern.edu/MURI<http://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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