[Pw_forum] GADGET and PWSCF

[Alex Shearer]

Esteemed Colleagues,

I am interested in using PWSCF to calculate the properties of molecules 
self assembled onto crystal faces. These calculations are often done in 
VASP, but I would prefer to use PWSCF because I find it easier to work 
with and can run test jobs on a local machine rather than our cluster. 
The geometries of adsorption are often non-trivial; in papers dealing 
with similar systems, a tool known as GADGET is often used for geometry 
optimizations (see reference below). It seems that this tool, written in 
python, is designed to work in conjunction with VASP itself.

A. Track; F. Rissner; G. Heimel, L. Romaner; D. Kafer; A. Bashir; G. M. 
Rangger; O. T. Hofmann; T. Bucko; G Witte; E. Zojer.J Phys. Chem C 2010, 
114, 2677-2684.

So, my two questions are:
1. Is there a similar geometry optimization package that is appropriate 
for use with
     PWSCF?
2. If there is no such package, does anyone have experience using GADGET 
in conjunction     with PWSCF?

Many thanks,

Alex Shearer
Graduate student; University of California, Berkeley
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