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.