[Wien] Approximate force matrix (with Wien2k struct file)

Laurence Marks L-marks at northwestern.edu
Wed May 16 02:30:24 CEST 2012


A fishing (not phishing) question. Has anyone interfaced a rough atomic
structure minimizer or a force matrix code with Wien2k struct files? I am
looking for something "simple", portable, and which might either be a
contributed code or even become part of the mixer.

If you have something, please email me directly. There is a use for
something like this to accellerate MSR1a.

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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