[Pw_forum] Relativistic GW calculations

[Valentina Cantatore]

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
> > Università del Piemonte Orientale, Alessandria, Italy
> >
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>
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