[DFTB-Plus-User] Failure in diagonalization routine

[Bálint Aradi]

Dear Maksud,

> I am a new user of DFTB. My system consists of biomolecule, such as
> peptide and I want to study the interaction of OH radicals with this
> biomolecule.

In case you are sure, the geometry which you obtain after several steps
makes sense, try to set

Eigensolver = RelativelyRobust {}

so that DFTB+ uses this one instead of the DivideAndConquer one, as the
latter one has sometimes peculiar behaviour. (It's a LAPACK bug, not our
fault :-)).

  Best regards,

    Bálint

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


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