[Wien] nHOw to accelerate the caculation?

[Lukasz Plucinski]

> >    I am caculating the relaxation of surface, I use a 22 stoms
> > supercell. The caculation is so large, I want to ask, are there any
> > method to accelerate this caculation?
>
> You may also rely on other program packages, like vasp, to do the
> relaxation. Of course you then need to test whether this relaxed
> structure is also relaxed in Wien.

Dear Users,

I guess that it is worth waiting for the results of relaxation with WIEN
on case of surfaces and unit cells of many materials. This is because
WIEN is 'all electron code' that typically includes all these eg. Zn and
Ga 3d or In 4d electrons. E.g. pseudopotential calculations on ZnSe with
Zn+12 would not be much faster then WIEN calculations.

I found out that e.g. in case of GaSe layered crystals relaxation with
WIEN gives positions very similar to the experiment while relaxation with
pseudopotential code using Ga+3 (no 3d included) pseudopotential gives
very different result.

Comments are welcome!

Lukasz