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

. Juita juita at uon.edu.au
Tue Dec 10 23:23:07 CET 2013

Dear Balint,

Thank you so much for your advise.
I will re-check the parameters and geometry.

Best regards,
From: DFTB-Plus-User <dftb-plus-user-bounces at dftb-plus.info> on behalf of Bálint Aradi <balint.aradi at bccms.uni-bremen.de>
Sent: 10 December 2013 20:28
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] Failure in diagonalisation routine zhegvd

Dear Juita,

On 12/10/2013 05:56 AM, . Juita wrote:
> Dear Balint,
> I tried to use "Eigensolver = RelativelyRobust {}" in the Hamiltonian block, as well as change the geometry with the coordinates which I obtained from the geometry optimisation result.  However, it stopped with the error message: "Failure in diagonalisation routine ZHEEVR, unable to complete Cholesky factorization of B    217".  It occured at the beginning of the geometry step 2.
> Could you please suggest me how to solve the issue? Your assistance is greatly appreciated.
> Thank you so much for your assistance.

Then it is highly probably, that your MD results in a very unphysical
configuration. Maybe your initial speeds are to high (if you initialize
velocities) or your temperature is too high. Check the geometry, which
fails, whether it makes sense at all.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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