[CP2K-user] Error: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.

[Travis]

Hi,

For gas phase simulations, the box size has to be large enough that the 
electron density is essentially zero at the box edges.

Refer to the message here, 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/POISSON/MT.html

-T


On Tuesday, November 5, 2019 at 8:43:11 AM UTC-4, Yang Liu wrote:
>
> Dear CP2K users,
>
>     I'm trying to run NVT using cp2k, but this error occurred. Could you 
> please help me solve this problem? Thank you so much!
>
>     attached with my input and xyz file.
>
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