[Wien] Volume optimizer for orthorhombic structre

[Viktor Zano]

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
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