[DFTB-Plus-User] dftb+ 1.3p1, example (first calculation with dftb+) does not converge
aradi at uni-bremen.de
Tue May 30 11:47:50 CEST 2017
> great catch! In my defense, the typo is in the example box of the
> documentation webpage, from which I copied and pasted ..
Actually, with the mio-set it works also with the typo (due to the
speciality of elements with s-orbital). It should theoretically also
work with the 3ob and the type, so I will have to have a look, why it
behaves so strange.
Thanks for reporting!
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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