[Wien] fixed spin moment calculation in MSRa1 mode

[Laurence Marks]

MSR1a will probably not give sensible results in fsm mode. At the moment
you will have to change TOT to FOR in all the case.in2* files beyond just
case.inm. It still might not work.

At best it might bring you close, then you would switch to runsp. I suggest
just using runfsm to get close in MSR1a, or after a nor.al run

In principle you can run it, but I have never tried. I will test, probably
next week. No promises.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sat, Sep 10, 2022, 12:12 PM kadda AMARA <kamaraphy at gmail.com> wrote:

> hi
> I am trying to performe the structural optimization of  the AFM magnetic
> order of some A2BX6 vaccancy-ordred double perovskites systems
> with Wien2k_21.1 compiled with intel compilers
> the fsm calculation in MSR1a mode seems to not work, instead it run as
> MSR1 mode althought the MSR1a mode is enabled ( case.inm)
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