[Wien] Volume optimizer for orthorhombic structre

Viktor Zano zanov at bgu.ac.il
Thu Nov 10 00:04:15 CET 2011


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?
Your help is needed!
Thanks, Victor

____________________________
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU‎
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111109/05791270/attachment.htm>


More information about the Wien mailing list