[Wien] Slab calculations

[Michael Gurnett]

how big is the mixing coefficient. Reducing this usually does the trick.

Michael
----- Original Message ----- 
From: "koitzsch" <Christian.Koitzsch at gmx.ch>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, March 26, 2004 3:59 PM
Subject: [Wien] Slab calculations


> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>