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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/58d90379/attachment.html
