[Wien] Methods to change spin states

[novakp at fzu.cz]

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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