[gpaw-users] Re: [gpaw-developers] On optimizing lattice parameters

[jensj at fysik.dtu.dk]

> I am working on MoS2. There are 2 parametters: a and c/a needed to be
> optimized. (also internal parametter z, but this one can be optimized
> with relaxation). I am using a grid with grid spacing about
> 0.156-0.160A.

What version of GPAW are you using?  Are you using a non-orthorhombic cell?

> Would you please tell me something about dependence of total energy on
> stencils as there is no documentation about this one on gpaw website?

I wrote a little bit about stencils here:

  https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html#finite-difference-stencils

JJ

> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> 2010/4/15 Jens Jørgen Mortensen <jensj at fysik.dtu.dk>:
>> stencils
>
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