Hi everyone! I'm trying to run a full relativistic GW calculation on a CH3NH3PbI3 perovskite. I'm using full relativistic pseudopotentials (such as Pb.rel-pbe-dn-rrkjus_psl.0.2.2.UPF <http://www.quantum-espresso.org/wp-content/uploads/upf_files/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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140723/3064f90d/attachment.html
