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

[Jens Jørgen Mortensen]

On Wed, 2010-04-14 at 19:12 -0400, Duy Le wrote:
> Hi all,
> Is there any efficient way to optimize lattice parameters? I am
> optimizing a structure with 3 lattice parameters.
> As we know that the total energy depends on the grid spacing. This
> causes some problem when trying to compare the total energy if they
> are not calculated from the same grid. So when I vary lattice
> parameters, the grid-spacing will change accordingly, the direct
> comparison of total energy is invalid.

You need to make the energy dependence on the grid spacing small enough:
Use more grid points and/or higher order stencils.

Can you give us some more details on your system and the parameters you
use?

JJ

> Thank you for any suggestion.
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
> 
> "Men don't need hand to do things"
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