Dear Alan,
I would try to reach an absolute error of the order of
0.001 on the f-sum rule, for systems up to ~100 electrons.
I never investigated whether an absolute or relative error
is the right choice.
Best regards,
Davide
On 09/21/2017 07:41 PM, Ambrozio wrote:
> Hi dear users and developers,
>
> I have a question regarding the chemical shielding convergence using Gipaw.
> As
> the best of my knowledge, the f-sum rule parameter is an indicative of the
> convergence, corresponding to the number of valence electrons. I use a
> criterion
> of 0.01 for the absolute error in the f-sum rule tensor principal
> components.
> I'd like to know if this criterion is correct? I mean ... should I take the
> absolute error ? or the relative one?
>
> Regards,
>
> Alan,
>
> Federal University of Espirito Santo, Vitoria, Brazil.
>
> --
>
> Alan J. Romanel Ambrozio
> Bacharel em Física
> Mestre em Eng. de Materiais
> Doutorando em Física - PPGFis
>
>
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