[CP2K-user] Cholesky decompose failed

[Travis]

Large basis sets have overlap issues. Use a smaller basis set or adjust 
EPS_EIGVAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#list_EPS_EIGVAL>
.

On Saturday, May 11, 2019 at 9:17:25 AM UTC-3, Nimali Rathnayake wrote:
>
> Dear All,
>
> I am running a system with CP2K. When I was using QZV2P basis set and the 
> simulation crashed with the following error: I am running this geometry 
> optimization calculation for 1 layer graphene layer, which has the 3.35A 
> d-space.
>
> Cholesky decompose failed: the matrix is not positive definite or 
>                          ill-conditioned.
>
>                                                                     
>   fm/cp_fm_cholesky.F:94
>
> I am wondering what would be the reason for this error message. 
>
> I am very thankful, if you can help me to solve this
>
> The input and output files are attached.
> -- 
> Thank you,
>
> Best Regards,
>
> Nimali
>
>
>
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