[gpaw-users] Potential energy comparation

[Marcin Dulak]

Hi,

please always CC for the mailing list.
 From the attached script it seems that you run different
functionals with different parameters in those 3 programs.
You need to decide which functional you use and
converge the results of each program separately.
For NWchem the set of parameters that produces converged results 
(atomization energy better than ~0.05 eV)
see 
https://trac.fysik.dtu.dk/projects/gpaw/browser/trunk/gpaw/test/big/setups/g2_1/fix/pbe_nwchem_def2_qzvppd_run.py
(you find also an example of parameters needed for converge in GPAW in 
the same folder).
For GPAW, please try to reproduce the results suggested here:
https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2012-July/001625.html

Best regards,

Marcin

On 07/18/12 14:04, davi.fisica at gmail.com wrote:
> Sorry, but i did say that send for you ...
>
>     I did make this script and the result for reaction:
>
>                       C2H6 + O2 >>> CO2 +H2O
> was ...
>
>                 Resultados do pDynamo
>
> Energia da reacao = 27.83 eV
> Energia da reacao =  1.02 Eh
> Energia da reacao = 2685.62 kJ/mol
> Energia da reacao = 641.88 kcal/mol
> _________________________________________
>
>                 Resultados do GPAW
>
> Energia da reacao = 29.67 eV
> Energia da reacao =  1.09 Eh
> Energia da reacao = 2863.04 kJ/mol
> Energia da reacao = 684.28 kcal/mol
> _________________________________________
>
>                 Resultados do NWchem
>
> Energia da reacao = 29.30 eV
> Energia da reacao =  1.08 Eh
> Energia da reacao = 2827.44 kJ/mol
> Energia da reacao = 675.77 kcal/mol
>
>  I'm did the same for other reactions, ok ... on anexo the scripts ... 
> shell and python. Sorry, they are on poretugues
>
> More one time, THANKS!!!
> -- 
> Davi das Chagas Neves
> Doutorando em Física - UFSCar
> (16) 8189 1646


-- 
***********************************

Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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