[Pw_forum] NMR Gipaw Calculations

[Ambrozio]

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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