[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...
More information about the Wien