[CP2K-user] 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.




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191105/24c7c562/attachment.htm>