Cholesky decompose failed for dftb with constraints

[Alejandro Ramos]

Dear All,

I'm performing a DFTB simulation of a 33 atoms molecule, where I want to constraint the distances between all atoms in the molecule. For the 528 constraints, I'm getting the "Cholesky decompose failed" error, but I noticed that reducing the number of constraints to  around 30 makes the error disappear. Any ideas on what could be the problem and how to fix it? I don't see the link between constraints and Cholesky decomposition, and I really need the constraints.

Best regards,

Alejandro.

[Thomas Kühne]

Dear Alejandro, 

there should not be a direct link between a the "Cholesky decompose failed“ error 

and the number of constraints. but there is a striking correlation with the resulting 

atomic structure. I.e., In the absence of more information, I would check that first ...

Best, 

Thomas

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==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

tdku...@mail.upb.de

+49/(0)5251/60-5726