[DFTB-Plus-User] Failure in diagonalization routine

[Yusupov Maksudbek]

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.


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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/
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