<div dir="ltr">Hi, Axel:<br><br>Thanks a lot for your quick answer. I need to do some calculations on some compound semiconductors of Ge. But the PP (Ge.pz-bhs.UPF) provided in the PWSCF website yeided some results that I don't understand. So I would like to use some other PP's to check if I did the calculation correctly. Any suggestions?<br>
<br>Best,<br><br>Wei<br><br><div class="gmail_quote">On Thu, Oct 2, 2008 at 11:54 AM, Axel Kohlmeyer <span dir="ltr"><<a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
On Thu, 2 Oct 2008, willy kohn wrote:<br>
<br>
WK> Dear PWSCF users:<br>
WK><br>
WK> I have a quick question about using<br>
WK> Hartwigsen-Goedeker-Hutter<<a href="http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/pade" target="_blank">http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/pade</a>>pseudopotential<br>
WK> with PWSCF. Is there any converter to transfer the HGH pp<br>
WK> format to UPF used in PWSCF?<br>
<br>
none that i am aware of.<br>
<br>
the GTH pseudopotentials are analytical in real and reciprocal<br>
space and to incorporate them properly, one would have to do a<br>
lot of programming. in the CPMD code (from <a href="http://www.cpmd.org" target="_blank">http://www.cpmd.org</a>)<br>
they are treated as a special case, similar to ultra-soft psps.<br>
<br>
is there any particularly reason you'd need any of those?<br>
<br>
cheers,<br>
axel.<br>
<br>
<br>
WK><br>
WK> Best,<br>
WK><br>
WK> Wei<br>
WK><br>
WK> Georgia Tech<br>
WK><br>
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Axel Kohlmeyer <a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a> <a href="http://www.cmm.upenn.edu" target="_blank">http://www.cmm.upenn.edu</a><br>
Center for Molecular Modeling -- University of Pennsylvania<br>
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tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425<br>
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