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Esteemed Colleagues,<br>
<br>
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. <br>
<br>
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<span style="font-size:10.0pt;font-family:"Courier
New";mso-fareast-font-family:"Courier New";
color:black"><span style="mso-list:Ignore"><span
style="font:7.0pt "Times New Roman""> </span></span></span>A.
Track; F. Rissner; G. Heimel, L. Romaner; D. Kafer; A. Bashir; G.
M. Rangger; O. T. Hofmann; T. Bucko; G Witte; E. Zojer.<span
style="mso-spacerun:yes"> </span>J Phys. Chem C 2010, 114,
2677-2684.<span style="font-size:10.0pt;font-family:"Courier
New";mso-fareast-font-family: "Times New
Roman";color:black"><o:p></o:p></span> <br>
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So, my two questions are:<br>
1. Is there a similar geometry optimization package that is
appropriate for use with <br>
PWSCF?<br>
2. If there is no such package, does anyone have experience using
GADGET in conjunction with PWSCF?<br>
<br>
Many thanks,<br>
<br>
Alex Shearer<br>
Graduate student; University of California, Berkeley<br>
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