[Pw_forum] Relativistic GW calculations
paolo.giannozzi at uniud.it
Wed Jul 23 14:08:24 CEST 2014
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
I don't think fully relativistic GW is implemented
> 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
> Thank you for your kind answer.
> Valentina Cantatore
> PostDoc Researcher at DISIT
> Università del Piemonte Orientale, Alessandria, Italy
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> Pw_forum at pwscf.org
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