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

Alejandro Ramos ar26... at gmail.com
Tue Nov 5 23:54:20 UTC 2019


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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