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]>: > 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 > > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Alan J. Romanel Ambrozio Bacharel em Física Mestre em Eng. de Materiais Doutorando em Física - PPGFis
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