It's is not impossible, but my intuition is that it is more likely with hard problems involving d or f electrons.
And, yes, I don't think it is good to fix the bulk, and don't expect it to save time. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Jan 28, 2016 07:33, "Luis Ogando" <lcoda...@gmail.com> wrote: > Dear Wien2k community (and specially Prof. Marks), > > Is there any situation where the "old" "mini" may present a better > performance than "MSR1a" or this is an almost impossible situation ? > I am working with III-V semiconductors and their heterostructures. > Sometimes I am trying to optimize the heterostructure fixing the atomic > positions in the "thick" layer using the correspondent optimized bulk > values. If I remember correctly, Prof. Marks has criticized this procedure. > Would this significantly affect the heterostructure optimization ? > All the best, > Luis > >
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