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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/5f9fcd91/attachment.html
