[gpaw-users] Fwd: slab-calculations

[lauri.lehtovaara]

On 10/28/11 9:26 AM, Jussi Enkovaara wrote:
> One should also note that muffin-tin like approach does not solve the problem of
> wasting grid-points/planewaves in the vacuum region, the required resolution is
> still determined mostly by the regions between atoms. I think that proper approach
> to variable resolution would be with finite elements or wavelets, but they
> introduce naturaly intricancies (in impelementation, numerics, etc.) of their own.
>
Hi,

I agree with Jussi, but one more option is just to set these "vacuum" 
points inactive and ignore them (a la octopus). However, then the 
simulation box is not a box anymore, which adds a lot of complexity to 
the code and also makes load balancing in parallel calculations more 
difficult.

Cheers,
     - Lauri