[CP2K-user] [CP2K:12294] Error with "Cholesky decompose failed"

[Jiapeng Liu]

Dear Patrick Gono,

Thanks for your kind help and very useful suggestions. I tried with your 
script and the problem seems solved. I am just a beginner of CP2K and found 
that the SCF does not converge for 100 steps. I am still trying to tune 
some parameters on it. Thanks.

Regards,
Jiapeng

On Tuesday, October 1, 2019 at 5:37:37 PM UTC+8, Patrick Gono wrote:
>
> Dear Jiapeng,
>
> I managed to avoid this error by decreasing the value of EPS_PGF_ORB to 
> 1E-10 from the default value of SQRT(EPS_DEFAULT) = 1E-5:
>     &QS
>       METHOD GPW ! to optimize the geometry the GPW method will be used
>       EPS_PGF_ORB 1E-10
>     &END QS
>
> However, while the calculation runs, the SCF loop does not converge. I 
> suggest you use an orbital transformation method (section &OT). Unless you 
> need to deal with extra orbitals, smearing, or other methods that clash 
> with the use of OT, you should treat is as the preferred option. Likewise, 
> using an inner and an outer SCF loop will make the calculation more robust 
> and converge faster:
>
>     &SCF
>       MAX_SCF 100
>       EPS_SCF 1.0E-6
>       SCF_GUESS ATOMIC
>
>       &OT
>         MINIMIZER       CG
>         PRECONDITIONER  FULL_KINETIC
>       &END OT
>
>       &OUTER_SCF
>         EPS_SCF  1.0E-6
>         MAX_SCF  10
>       &END OUTER_SCF
>
>     &END SCF
>
> I attach the modified input to this email for the sake of convenience.
>
> Yours sincerely,
> Patrick Gono
>
>
> On Mon, Sep 30, 2019 at 6:38 PM Jiapeng Liu <su... at gmail.com 
> <javascript:>> wrote:
>
>> Dear CP2K users,
>>
>> I am just learning CP2K from the official website and trying to relax a 
>> Li bcc structure where 16 atoms are included. I modified from the example 
>> shown here 
>> https://www.cp2k.org/exercises:2019_conexs_newcastle:ex3#part_1optimizing_geometry for 
>> MgO. But I met some problems running my input file. The output says that 
>> "Cholesky decompose failed: the matrix is not positive definite or 
>> ill-conditioned". I am quite confused where is the error from. Can you guys 
>> help me on this. Thanks for your kind help.
>>
>> I also attach my input file here, thank you very much.
>>
>> [image: WeChat Screenshot_20191001003731.png]
>>
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>>
>
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