[CP2K-user] [CP2K:12468] Re: Error: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.

[Yang Liu]

Dear Zhang,

    I tried EPS_DEFAULT 1e-12, 1e-14 and 1e-17, all failed. Until now, only 
if I used a larger box, this problem can be solved.

    Thanks a lot!
    Yang

On Wednesday, November 6, 2019 at 2:12:03 PM UTC+9, zhan... at 126.com 
wrote:
>
> no,  it's eps_default.  eps_scf 1e-6 is also recommend. 
>
>
> -------- Original message --------
> From: Yang Liu <33... at qq.com <javascript:>>
> Date: Tue, Nov 5, 2019, 23:43
> To: cp2k <c... at googlegroups.com <javascript:>>
> Subject: [CP2K:12468] Re: Error: Cholesky decompose failed: the matrix is 
> not
> positive definite or ill-conditioned.
>
> Dear Zhang,
>
>     thanks for your suggestion. I tried EPS_SCF value 1e-12, but the same 
> error occurred.
>  
>     All the best,
>     Yang
>
> On Wednesday, November 6, 2019 at 11:00:34 AM UTC+9, Yingchun Zhang wrote:
>
> You can also try to set EPS_DEFAULT to a smaller value, the default is 
> 1e-10, you can try 1e-12
>
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