[Wien] fixed spin moment calculation in MSRa1 mode

[Laurence Marks]

I did a quick test this morning. MSR1a is not fully implimented in
runfsm, but if you want to use it you should:

1) Edit case.inm so it has MSR1a in it
2) Do (for safety) "rm case.in2_fsm case.in2up case.in2dn" (change to
in2c... if it is complex).
3) Edit case.in2 so it has FOR in the first line (not TOT).
4) Run, monitoring yourself as it may not terminate properly -- you
might have to do "touch .stop" yourself, or specify some number of
iterations.

It will minimize the positions for the moment you specify, but of
course this may not be physical. You should run a normal runsp_lapw
afterwards. I will be interested to know if it turns out to be useful
(respond on list or just to me).

N.B., the runfsm command has not been undated, so it does not have
options such as dispersion forces, -hf and probably some others. You
would have to compare the script in runsp_lapw if you want these,
and/or convince Peter Blaha that this is important to have. My
personal view is that runfsm is useful to get to different spin
states, but you have to follow this up with a more normal calculation
as otherwise you can have GIGO.

N.B.,I guess there could be some interesting possibilities where it is
used to generate a perturbation energy or other as a function of spin
by taking numerical derivatives or similar.

On Sat, Sep 10, 2022 at 2:00 PM Laurence Marks <laurence.marks at gmail.com> wrote:
>
> 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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-- 
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