[Wien] Volume optimizer for orthorhombic structre

[Laurence Marks]

2011/11/9 Viktor Zano <zanov at bgu.ac.il>:
> Dear Wien2k users
> I have to do a volume optimizer for orthorhombic structure, without keeping
> the ratio a/b/c constant, so this is 3D problem.
> It is a large cell with heavy atoms,so each point takes more than 24 hours.
> I can do it either manualy or automaticaly.
> Does anyone have a good idea how to save calculations time?

Use iterative diagonalization.

> Your help is needed!
> Thanks, Victor
>
> ____________________________
> Victor Y. Zenou
> PhD student
> Department of Materials Engineering
> BGU‎
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-- 
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