[CP2K-user] [CP2K:12296] Error with "Cholesky decompose failed"

[Patrick Gono]

Dear Jiapeng

Following the reply by Travis, I must apologize -- I did not realize pure
Lithium is a metal (rare earth metals, duh!). Needless to say, please
follow the advice of Travis and adopt smearing.

Yours sincerely,
Patrick Gono

On Tue, Oct 1, 2019 at 2:10 PM Jiapeng Liu <sunta... at gmail.com> wrote:

> 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> 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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