​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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
