[Pw_forum] Relativistic GW calculations

Valentina Cantatore valecantatore at gmail.com
Wed Jul 23 11:36:05 CEST 2014

Hi everyone!

I'm trying to run a full relativistic GW calculation on a CH3NH3PbI3
perovskite. I'm using full relativistic pseudopotentials (such as
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

Thank you for your kind answer.

Valentina Cantatore
PostDoc Researcher at DISIT
Università del Piemonte Orientale, Alessandria, Italy
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