[Wien] c/a optimization

[delamora]

You have to change the symmetry to tetragonal, change the c parameter by 0.001 and the program will recognize that it is not cubic.

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Seyyed Amir Abbas Emami <a.a.emami at birjand.ac.ir>
Enviado: lunes, 15 de junio de 2015 12:14 p. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] c/a optimization

?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
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