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
