Dear Alan,
then probably 0.01 over 520 is ok. You might increase the
cutoff by 5-10 Ry, to improve the f-sum rule. Diagonalization='cg'
in gipaw, is usually faster.
Best,
Davide
On 09/22/2017 04:11 PM, Ambrozio wrote:
> Dear Davide,
>
> Thanks for replying,
>
> I'm working with systems with more than 100 electrons. The systems have 130
> or
> more carbon atoms, it's expensive to me increase the number of k-points. I
> need
> optimize the computational cost, do you have a hint in this case?
>
> Thanks a lot,
>
>
> Alan.
>
> 2017-09-22 7:15 GMT-03:00 Davide Ceresoli <[email protected]
> <mailto:[email protected]>>:
>
> 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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>
>
>
> --
>
> Alan J. Romanel Ambrozio
> Bacharel em Física
> Mestre em Eng. de Materiais
> Doutorando em Física - PPGFis
>
>
--
+--------------------------------------------------------------+
Davide Ceresoli
CNR Institute of Molecular Science and Technology (CNR-ISTM)
c/o University of Milan, via Golgi 19, 20133 Milan, Italy
Email: [email protected]
Phone: +39-02-50314276, +39-347-1001570 (mobile)
Skype: dceresoli
Website: http://sites.google.com/site/dceresoli/
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