[gpaw-users] PZ-SIC calculations

[Rasmus Karlsson]

Hello everyone,

sorry for changing the subject, but is there any documentation about the
present PZ-SIC functionality in GPAW? I was surprised that the
trunk/mainline version of the code had that functionality. I'd be very
interested to try it myself.

Best regards,

Rasmus


Jonsson Elvar via gpaw-users writes:

> 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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-- 
Rasmus Karlsson, PhD