[Wien] Transition-State/NEB Calculations

[Laurence Marks]

Dear All,

I am part way through developing new code for transition-state (TS)
calculations. I observed one thing which may be "well-known" with other
codes; since currently WIen2k cannot do such calculations I have no
experience. The observation is that at/near the TS one needs a fairly good
k-mesh, just using gamma fails. (This may be a Wien2k phenomenon.) Has
anyone heard of this?

-- 
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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