[Q-e-developers] GPL evolutionary algorithm interfaced with QE

[ezurek at buffalo.edu]

Dear QE developers,

sorry for emailing the whole list! But I thought some of you, or your 
users might find it useful to know that we have written an evolutionary 
algorithm designed to predict crystal structures, as an extension to the 
Avogadro molecular editor. Both our program "XtalOpt", as well as 
"Avogadro" are released under the GPL. One of the codes that XtalOpt has 
been interfaced with is Quantum Espresso.

More info can be found at:
http://xtalopt.openmolecules.net/wiki/index.fcgi/

Best Regards
Eva

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Dr. Eva Zurek

Assistant Professor
Department of Chemistry
University at Buffalo
State University of New York
872 Natural Sciences Complex
Buffalo, NY 14260-3000

email:  ezurek at buffalo.edu, ez56 at cornell.edu
phone:  +1-716-645-4332
fax:    +1-716-645-6963
www:    http://www.acsu.buffalo.edu/~ezurek/
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