[Wien] Methods to change spin states

[Laurence Marks]

Dear Pavel,

Thanks. Probably this and other small utilities should go into a directory
somewhere that is on the unsupported page.

On Thu, Oct 26, 2017 at 8:15 AM, novakp at fzu.cz <novakp at fzu.cz> wrote:

> Dear Laurence,
>
> when we calculated the exchange integrals by subtracting total energy of
> different spin configurations we first converged single configuration.
> Starting .clmup(dn) and .vorbup(dn) for next configuration were obtained
> by fliping the selected spin. To this end simple programs were used. The
> method worked in cases we considered and convergence was much faster
> comparing to calculation from scratch. I attach spinreverse.tar containing
> the programs and jobs.
> I hope this will help.
> Regards Pavel
>
> > Anyone have any suggestions about approaches to change in a fairly
> > controlled fashion final spin states. (I am asking because different spin
> > states can be local minima, so some sort of search over them can be
> > needed.) The methods I know of are (briefly):
> >
> > a) Change case.inst and use lstart & clmextrapol -up/dn.[1]
> >
> > b) With +U, edit dmat, run orb -up/dn and use -orbc
> >
> > c) Use runfsm
> >
> > d) Use different starting spins -- which can be very slow so is a last
> > resort except for AFM ordering.
> >
> > In one case I am working on, a) & c) are failing, I am trying b) but
> there
> > may be others.
> >
> > [1] For a), with a given case.inst run "x dstart -super -up/dn", edit
> > case.inst to add/subtract spins then use lsttart & clmextrapol -up/dn
> >
> > --
> > Professor Laurence Marks
> > "Research is to see what everybody else has seen, and to think what
> nobody
> > else has thought", Albert Szent-Gyorgi
> > www.numis.northwestern.edu ; Corrosion in 4D:
> > MURI4D.numis.northwestern.edu
> > Partner of the CFW 100% program for gender equity,
> www.cfw.org/100-percent
> > Co-Editor, Acta Cryst A
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>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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