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Log. derivs fail to converge in ADPACK Date: 2012/04/08 02:51 Name: Grigory Shamov Hi, Sometimes, log. ders. fail to converge, either for one of the j's or for both. Probably, one can fix this by changing values in the log.deri.R group? Could you please suggest of any guidelines, rules of thumbs etc, as to which direction one should change the R's in order to achieve convergence in log. ders.? Thank you very much in advance! -- Grigory Shamov University of Manitoba

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Re: Log. derivs fail to converge in ADPACK ( No.1 ) Date: 2012/07/21 09:29 Name: T.Ozaki Hi, If the convergence is less than 10^{-4}, I think that it can be used to check how the log. deri. of pseudopotential deviates from that of all electron. The very bad convergence sometimes can be a sign of illness of pseudopotential you are generating. Regards, TO

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