[Pw_forum] primitive cell for slab calc

[Sanjeev Gupta]

Dear Vijaya,


On Tue, May 28, 2013 at 7:51 AM, vijaya subramanian <vijaya65 at hotmail.com>wrote:

> Hi
> For a slab calculation I use ibrav=0 and set up my unit cell
> such that the last row and column of atoms is omitted.
> When using xcrysden I see no overlapping atoms and
> am able to get extended cells with the correct number of atoms
> etc.  I just want to make sure that what I am doing is correct.
>

how we can say weather u r doing correct or not?


> Thanks
> Vijaya
> UNM
>
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-- 
With Best Regards,

------------------------------------
Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA
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