[Wien] Methods to change spin states

[Laurence Marks]

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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