[Pw_forum] Relativistic GW calculations
valecantatore at gmail.com
Wed Jul 23 11:36:05 CEST 2014
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.
PostDoc Researcher at DISIT
Università del Piemonte Orientale, Alessandria, Italy
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users