[Wien] c/a optimization

Seyyed Amir Abbas Emami a.a.emami at birjand.ac.ir
Mon Jun 15 19:14:49 CEST 2015

​dear wien2k users

I want to run c/a optimization (constant volume) on a compound which its origin structure is cubic now i have some questions:
 1- I know its cubic spacegroup but for c/a optimization in StructGen, i must create its tetragonal structure  or cubic space group is correct and just changing the c parameter arbitrary? And is there any further consideration?

2- 3% Rmt reduction is enough?
3- Is there any paper to help me in details about this problem. 

excuse me if i ask a simple question.I am a new man. I read some papers but i was not sure about this.

Thank you in advance
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150615/de0ffce8/attachment.html>

More information about the Wien mailing list