This thread is locked.Only browsing is available.
Top Page > Browsing
Log. derivs fail to converge in ADPACK
Date: 2012/04/08 02:51
Name: Grigory Shamov


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
Page: [1]

Re: Log. derivs fail to converge in ADPACK ( No.1 )
Date: 2012/07/21 09:29
Name: T.Ozaki


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.



Page: [1]