[Wien] Slab calculations

[Torsten Andersen]

You might want to try with more k-points (in-plane) in stead.

Also, what do you mean by convergence? What level of convergence are you 
reaching for?

I don't think relaxation should play a role for the convergence itself, 
but the results (band structure) will be different.

Best regards,
Torsten Andersen.

koitzsch wrote:
> Hi Everybody,
> 
> I am trying to do a 6 layer slab calculation of Mg(0001) and I get energy
> oscillations in the scf cycle. I already used a Rkmax of 10 and gmax of 14.
> Does anybody have experience for these kind of calculations? What is the
> crucial parameter to reach convergence? I have not optimized the positions,
> but this should not play a role for convergence, right?
> 
> Thanks a lot
> 
> Mg MT sphere: 3
> unit cell: 25 angstroem
> vacuum thickness 12 angstroem
> 
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-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/