Thank you Mehmet. This PP must be in the QE page...
2014-07-23 12:52 GMT-03:00 Mehmet Topsakal <mtopsaka at umn.edu>: > Dear Alexander, > > You can find K-PBE US here : http://www.physics.rutgers.edu/gbrv/ > > > On Wed, Jul 23, 2014 at 10:48 AM, Alexander Martins < > alex.msilva08 at gmail.com> wrote: > >> Hi, >> I need a Vanderbilt UPP/PBE for K atom. I've already download the last >> Vanderbilt code(2006) but I did not compile with gfortran. Someone could >> send me this UPP? >> >> Thanks, >> >> Alexander. >> Em 23/07/2014 11:51, "Valentina Cantatore" <valecantatore at gmail.com> >> escreveu: >> >> Thank you very much for your answer. >> >> Valentina Cantatore >> >> >> 2014-07-23 14:08 GMT+02:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>: >> >> On Wed, 2014-07-23 at 11:36 +0200, Valentina Cantatore wrote: >>> >>> > I'm trying to run a full relativistic GW calculation on a CH3NH3PbI3 >>> > perovskite. >>> >>> I don't think fully relativistic GW is implemented >>> >>> P. >>> >>> > I'm using full relativistic pseudopotentials (such as >>> > Pb.rel-pbe-dn-rrkjus_psl.0.2.2.UPF) but I have some troubles in how to >>> > run calculations. >>> > >>> > >>> > According to the GWL manual I need to run a scf calculation (or nscf >>> > one) using a Gamma-only sampling. But, if I want to use a full >>> > relativistic pseudopotential I need to use noncolin and lspinorb >>> > right. Obviously, as the scf run starts I get the error "gamma_only >>> > and noncolin not allowed". >>> > >>> > >>> > How can I overcome this problem and run the full relativistic GW >>> > calculations? >>> > >>> > >>> > Thank you for your kind answer. >>> > >>> > >>> > Valentina Cantatore >>> > PostDoc Researcher at DISIT >>> > Universit? del Piemonte Orientale, Alessandria, Italy >>> > >>> > _______________________________________________ >>> > Pw_forum mailing list >>> > Pw_forum at pwscf.org >>> > http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Mehmet Topsakal > Chemical Engineering and Materials Science, > University of Minnesota, Postdoctoral Associate, > www.researchgate.net/profile/Mehmet_Topsakal > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/583df45f/attachment.html
