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

[Yang Liu]

Dear Travis,

    Thanks for your help! it seems that using a larger box can solve my 
problem. What if I want to simulate NVT-MD in metal-salt solution, can I do 
it the same way?

    All the best,
    Yang

On Wednesday, November 6, 2019 at 2:00:35 AM UTC+9, Travis wrote:
>
> 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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