On Thu, 2 Oct 2008, willy kohn wrote: WK> Hi, Axel: WK> WK> Thanks a lot for your quick answer. I need to do some calculations on some WK> compound semiconductors of Ge. But the PP (Ge.pz-bhs.UPF) provided in the WK> PWSCF website yeided some results that I don't understand. So I would like
perhaps it would be useful to explain in more detail what is confusing you and what calculation you did with what input. perhaps some people here can comment on it. it is always easy to blame the pseudopotential (sometimes rightfully so), but more often than not, the real cause is in not doing a calculation correctly, or not using a pseudopotential correct. WK> to use some other PP's to check if I did the calculation correctly. Any WK> suggestions? i have a set of Ge pseudopotentials generated from parameters for a norm-conserving troullier-martins potential that is in the extended CPMD psp library. they have seen only very minimal transferability testing (using an atomic code in bessel basis), but so far seem to be ok, except for the OLYP one which has a ghost in the s-channel. i can send them to you in a private mail, if you are interested. no guarantees etc... cheers, axel. WK> WK> Best, WK> WK> Wei WK> WK> On Thu, Oct 2, 2008 at 11:54 AM, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu WK> > wrote: WK> WK> > On Thu, 2 Oct 2008, willy kohn wrote: WK> > WK> > WK> Dear PWSCF users: WK> > WK> WK> > WK> I have a quick question about using WK> > WK> Hartwigsen-Goedeker-Hutter< WK> > http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/pade WK> > >pseudopotential WK> > WK> with PWSCF. Is there any converter to transfer the HGH pp WK> > WK> format to UPF used in PWSCF? WK> > WK> > none that i am aware of. WK> > WK> > the GTH pseudopotentials are analytical in real and reciprocal WK> > space and to incorporate them properly, one would have to do a WK> > lot of programming. in the CPMD code (from http://www.cpmd.org) WK> > they are treated as a special case, similar to ultra-soft psps. WK> > WK> > is there any particularly reason you'd need any of those? WK> > WK> > cheers, WK> > axel. WK> > WK> > WK> > WK> WK> > WK> Best, WK> > WK> WK> > WK> Wei WK> > WK> WK> > WK> Georgia Tech WK> > WK> WK> > WK> > -- WK> > ======================================================================= WK> > Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu WK> > Center for Molecular Modeling -- University of Pennsylvania WK> > Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 WK> > tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 WK> > ======================================================================= WK> > If you make something idiot-proof, the universe creates a better idiot. WK> > WK> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.