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

[Duy Le]

I think I figured out by using the "almost" linear dependence of total
energy on grid spacing to converge total energy calculated from
different grid-spacing to the same grid-spacing.
If anyone has better idea, I still would like to know.
Thank you.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Thu, Apr 15, 2010 at 7:40 AM, Duy Le <ttduyle at gmail.com> wrote:
> 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.
> Would you please tell me something about dependence of total energy on
> stencils as there is no documentation about this one on gpaw website?
> --------------------------------------------------
> 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
>