[Wien] Please note: MSR1a is a fixed-point code so might find a transition state

[Laurence Marks]

Dear All,

I want to post a comment about MSR1a which is a possibility that I mention
in the README, but previously could not confirm. I have now verified it in
a couple of cases, so let me add it as general information.

The MSR1a is a fixed-point code, i.e. it finds a (local) fixed-point for
the density and pseudo-forces. From the variational principle the density
solution is a minimum, but a fixed-point for the pseudo-forces can be a
saddle point. Therefore if you start a calculation close to a saddle point
and pay attention to preserving symmetry, e.g. by not shifting the k-mesh,
MSR1a may find the saddle point.

I have to say "may", it is not guaranteed.

-- 
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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