[DFTB-Plus-User] Failure in diagonalisation routine ZHEEVR

[Bálint Aradi]

Dear Maryam,

On 01/20/18 13:22, maryam soleymani wrote:
> Dear developer,
> I use recent version of the code from github. I tried to optimize a
> ZGNR, but It stopped in "geometry step: 75" with the error message
> :"Failure in diagonalisation routine ZHEEVR, unable to complete Cholesky
> factorization of B    132
> forrtl: warning (526): IEEE_INVALID is signaling
> forrtl: warning (527): IEEE_OVERFLOW is signaling
> forrtl: warning (528): IEEE_UNDERFLOW is signaling
> 
> I use "Eigensolver = relativelyRobust {}" in the Hamiltonian.
> Are there anything else I need to be careful about?
> Thank you so much for your suggestions.

It is quite likely, that you obtained some extremely unphysical
geometry, where the overlap is not positive definite any more. Have a
detailed look at geometry at that specific step.

  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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