[DFTB-Plus-User] Failure in diagonalization routine

[Ben Hourahine]

Dear Maksud,

the non-positive definite behaviour occurs during the Cholesky 
factorisation, and is at some intermediate stage of decomposing the 
matrix, so may not be anything connected to basis function 107 directly.

The dftb_in.hsd file didn't seem to be attached, so its difficult to 
work much more out.

Regards

Ben

On 26/03/15 10:35, Yusupov Maksudbek wrote:
> Dear Dr. Balint,
>
> 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.
> The peptide is located at the center of the periodic box. The box is 
> big enough, i.e., minimum image criterion was taken into account. Ten 
> OH radicals are randomly positioned around the structure (with minimum 
> 5 A distance from the structure and from each other).
> When I run the simulation I have this error “Failure in 
> diagonalization routine dsygvd, non-positive definite overlap! Minor 
> 107 responsible” after several steps.
> I have checked this orbital (i.e, 107) and the atom is not 
> unphysically close to other atoms.
> Please find the dftb_in.hsd and detailed.out files in the attachment 
> and please help me to solve this problem.
> I appreciate your time and response in advance.
>
> Kind regards,
> Maksud.
>
>
> **************************************************
> dr. Maksudbek Yusupov
> Department of Chemistry, Research group PLASMANT
> University of Antwerp
> Universiteitsplein 1
> BE-2610 Wilrijk-Antwerp, Belgium
> Tel: +32 3 265 23 82
> Fax: +32 3 265 23 43
> E-mail: _maksudbek.yusupov at uantwerpen.be_
> Website: _https://www.uantwerp.be/en/rg/plasmant/_
> **************************************************
>
>
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

-- 
       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
             107 Rottenrow, Glasgow G4 0NG, UK.
     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
       2012/13 THE Awards UK University of the Year

    The University of Strathclyde is a charitable body,
         registered in Scotland, number SC015263

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150326/e108182c/attachment.htm>