[gpaw-users] PZ-SIC calculations

[Jonsson Elvar]

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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