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

[Patrick Gono]

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 <sunta... 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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