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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110930/696c4817/attachment.htm