[Wien] Symmetry of Copper slab with cobalt

[Stefaan Cottenier]

>  But case.struct gives me only 1 symmetry
>  operation. I want to place another cobalt
>  atom on the other side of the slab
>  to get inversion symmetry to speed
>  up the calculations. How do I do that?

I did not verify your case.struct, but assuming it is correct, there  
is not much extra work to be done:

Make your vacuum symmetric. Now you have all your Cu at the 'bottom'  
of the unit cell. Put the central Cu later at z=1/2. The extra Co  
impurity will then be just at (0 0 -z'), with z' being the  
z-coordinate of your first impurity.

Stefaan


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm