[DFTB-Plus-User] Failure in diagonalization

[Bálint Aradi]

Dear Christian,

> I start few days ago to use dftb+.
> My main research interest is in ionic liquids thus I start to
> calculate the geometry of some ions.
> In the case of two common cations the code stop for an error in
> diagonalized (Failure in diagonalisation routine dsygvd)
> The tentatives of change the diagonalizer  do not change nothing. I
> start from PM6 optimized geometries
> 

 You should still specify, which SK-set you are using, as this is needed
to reproduce your results!

  I assumed that you used one of the common sets on dftb.org (e.g. mio).
In that case the settings you use for MaxAngular momentum are definitely
wrong! In basically all sets we offer, the correct settings are:

 MaxAngularMomentum = {
   H = "s"
   N = "p"
   C = "p"
  }

 Please note, those settings are *not* adjustable parameter. You must
set them exactly to the value, which is mentioned in the documentation
of the SK-file. (It is only for historical reasons, that it appears in
the user input.) Using your input with the corrected settings above,
your system nicely runs with the mio set.

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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