[gpaw-users] Full structure optimization

[Michael F. Peintinger]

Dear all,

I'm dealing with molecular crystals. I read .xyz files and add a cell.

What is the best way to fully optimize a structure with GPAW/ASE?

I want to optimize the lattice constants and the atom positions, best
with a vdw-DF functional.

In ASE one has to perform several calculations at different lattice
constants and make a fit.
So I guess the best way to do it is with loops and optimize the atom
positions at each point of the lattice constant?

Is there an easier  way to do this? Is there a script available?

Thank you

Regards


Michael

-- 
Dipl. Chem. Michael F. Peintinger

Institute of Physical
and Theoretical Chemistry

Wegelerstr.12
D-53115 Bonn

Phone: 0228/73-2998
E-Mail: mpei at thch.uni-bonn.de