[Wien] problem with supercell

[Yaron and Angelica]

Hello Stefaan,

Saturday, July 19, 2003, 2:55:34 PM, you wrote:


SC> Yes. You start from a high symmetry situation, and break that symmetry by 
SC> removing one atom. Much of the original symmetry will get lost, but as you 
SC> touched only one atom, it is reasonable that some symmetry remains (certainly 
SC> at the boundary of the cell). Now you have 8 instead of 15 inequivalent 
SC> positions and 4 instead of 1 symmetry operations, which should speed up your 
SC> calculation a lot.

SC> Stefaan

Stefaan, I would like to express my gratitude for the help in this
matter, thank you.
And I would like to ask one last question regarding the time of SCF
calculation. I mean, how long SCF calculation does usually takes.


-- 
Best regards,
 Angelica                            mailto:strutza at bgumail.bgu.ac.il