[gpaw-users] PZ-SIC calculations

[Niranjan Ilawe]

Elvar and Jens,

Thanks a lot!

Niranjan

On Tue, Nov 22, 2016 at 1:58 AM, Jonsson Elvar <elvar.jonsson at aalto.fi>
wrote:

> Hi Niranjan,
>
> >> Does this energy already include the self interaction correction?
>
> Yes, this energy includes the total SIC energy.
> The PBE-PZ-SIC functional returns the normal PBE xc energy plus the SIC
> correction for each occupied state.
>
> All best
> Elvar
> ________________________________________
> From: Jens Jørgen Mortensen <jensj at fysik.dtu.dk>
> Sent: Tuesday, November 22, 2016 11:15 AM
> To: Niranjan Ilawe; gpaw-users at listserv.fysik.dtu.dk; Jonsson Elvar;
> Marko Melander; peter.kluepfel at gmail.com
> Subject: Re: [gpaw-users] PZ-SIC calculations
>
> On 11/21/2016 06:40 PM, Niranjan Ilawe via gpaw-users wrote:
> > Hi Everyone,
> >
> > I am trying to understand the Perdew Zunger -SIC calculations applied
> > to optimize the geometry of a simple cation. I have used the
> > 'PBE-PZ-SIC' in this case.
> >
> > I am however having difficulty in interpreting what the final output
> > means. In the final file, I see a line that says,
> >
> > Free Energy:    -63.119549
> >
> > Does this energy already include the self interaction correction?
>
> I think this includes everything, but I'm not 100% sure.  Elvar, Marko:
> I think you recently did some SIC calculations, do you know?
>
> Jens Jørgen
>
> > Or do I need to add to this the SIC energy value that appears a few
> > lines later. e.g.
> >
> > Total SIC energy     :     10.92831
> >
> > I have attached my input and output file for your reference.
> > Thanks,
> > *
> > *
> > *Niranjan Ilawe*
> > *
> > *
> > PhD Candidate
> > University of California, Riverside
> >
> >
> >
> > _______________________________________________
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> > gpaw-users at listserv.fysik.dtu.dk
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>
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