[Pw_forum] supercell

[Khalid Ibne Masood Khalid]

I am not an expert, but I can tell you what I had earlier done with
graphene. I increased the c vector gradually from 10 Angstrom to 20
Angstrom with a step of 2 Angstrom and run relaxation calculation. Then I
checked the final energy and the point where energy was finally converged.
I believe that should also work with the Ni super cell.

Khalid Ibne Masood
M.Sc student
BUET

On Sat, Nov 29, 2014 at 6:51 AM, nadia cherifi <nadoulam83 at yahoo.fr> wrote:

> Dears readers;
>
> I inform you that I have just started to use the PWscf code,so, I am really
> not trying to annoy you withe my question; I am just trying to
> understand, so,I want to create a supercell from Ni (100) :(2*2) and I have
> a problem to optimize the vacuum which is between two slabs, I will be
> grateful if somebody can help me,,
>
> Thanks
>
>
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