[WIEN] How to speed up slab calculation!

[Steven Homolya]

On Sat, 28 Jun 2003, Lukasz Plucinski wrote:

> I am running ZnSe(001) slab of 13 atoms (7 Zn and 6 Se) for 4 days now.
> Convergence seems to be fine, but its a long time to wait. It would be
> even much longer when I want to relax the surface (minimize forces).
> 
> I am pretty sure there are ways to speed up WIEN calculation by making
> it less accurate - I would like to ask for some advise which parameters
> could be changed to make it faster?
> 

You could sacrifice some accuracy to a bit of slab-slab interaction.

Big "voids" in the unit cell will slow things down a lot. At least that's
what I found with cohesive energy calculations. If you can get away with
having the slabs even just a little (say 5% or more) closer together, that
should help speed things up considerably.

Steve

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637