[CP2K-user] [CP2K:12464] Cholesky decompose failed for dftb with constraints

[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

> Am 06.11.2019 um 00:54 schrieb Alejandro Ramos <ar26... at gmail.com>:
> 
> 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.
> 
> 
> 
> 
> 
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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... at mail.upb.de
+49/(0)5251/60-5726

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