[Wien] Slab calculations

[Martin Gelfand]

You're right that working with a nonoptimized structure shouldn't
play a role in convergence of the SCF cycle.

It seems to me that, until you get a handle on the SCF convergence,
you should reduce Rkmax considerably, maybe down to 6, so that
the calculations will go faster.  Later on, you can see how properties
converge as a function of Rkmax.

I'd focus on tweaking parameters in mixer (does reducing the mixing
parameter or switching to the PRATT scheme make a difference?) and
lapw2 (try a different efmod).

Regards,
Martin Gelfand
Dept of Physics, Colorado State University

On Fri, 26 Mar 2004, 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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