[Wien] Surface Layer Optimization

[Stefaan Cottenier]

The min_lapw script (or the mini program) does exactly what you need. Read
the appropriate section of the usersguide.

Stefaan



> Dear Prof. Blaha,
>   I have 2 more questions:
> 1. Is there a program in WIEN2k that can do surface relaxation? I don't
> seem to find one.
> 2. If I need to run one SCF cycle for each relaxed surface layer position
> by myself, do I try to minimize the total energy in case.scf? The problem
> of using forces is that I see the surface and next layers change about the
> same amount of forces in the opposite directions. For example, when I
> push the surface layer into the slab (all other layer fixed), the force of
the
> surface layer changes from -169 to -140, and the next layer goes from -22
> to -44 (in mRy/a.u.; minus means into the slab). How can I tell which one
> is the optimized by looking at those changes?
>
> Thank you
> Chiung-Yuan
>
> Peter Blaha wrote:
>
> > You should first optimize theoretically the bulk lattice parameter and
use
> > this value for the slab.
> > Then use the forces and relax the surface layers of your slab. Do not
> > change supercell lattice parameters of the slab.
>
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