Hi, Axel: 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?
Best, Wei On Thu, Oct 2, 2008 at 11:54 AM, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu > wrote: > On Thu, 2 Oct 2008, willy kohn wrote: > > WK> Dear PWSCF users: > WK> > WK> I have a quick question about using > WK> Hartwigsen-Goedeker-Hutter< > http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/pade > >pseudopotential > WK> with PWSCF. Is there any converter to transfer the HGH pp > WK> format to UPF used in PWSCF? > > none that i am aware of. > > the GTH pseudopotentials are analytical in real and reciprocal > space and to incorporate them properly, one would have to do a > lot of programming. in the CPMD code (from http://www.cpmd.org) > they are treated as a special case, similar to ultra-soft psps. > > is there any particularly reason you'd need any of those? > > cheers, > axel. > > > WK> > WK> Best, > WK> > WK> Wei > WK> > WK> Georgia Tech > 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. > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081002/8a675a92/attachment.htm