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 <[email protected]> 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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