[CP2K-user] [CP2K:20621] Re: Cholesky decomposition failed. Matrix ill conditioned?

[Johann Pototschnig]

Cholesky is used during the SCF and there is a possibility to switch it off 
or change it:
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF.CHOLESKY

A change of the basis set might also or optimization procedure might also 
help. 

On Friday, August 23, 2024 at 12:34:07 PM UTC+2 Masoumeh Shams wrote:

> Dear all, 
> I am trying to run a QM/MM/MD calculation of a protein and ligand complex. 
> I'm encountering this error: "Cholesky decomposition failed. Matrix ill 
> conditioned?"
> I would appreciate it if someone could give me a  hint. I have attached my 
> input and output files.
>

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