[CP2K-user] [CP2K:21442] Hotelling Inversion Did Not Converge — Metal/Water Interface

[Lang Li]

Dear Jürg,

Thank you for your suggestion.

I followed your advice and adjusted my input as follows:
&SCF
  SCF_GUESS RESTART
  EPS_SCF 3.0E-7
  MAX_SCF 50
  MAX_SCF_HISTORY 5
  &OUTER_SCF
    EPS_SCF 1.0E-6
    MAX_SCF 20
  &END

  &OT
    MINIMIZER DIIS
    PRECONDITIONER FULL_ALL
    STEPSIZE 0.01
  &END
&END SCF

However, I now encounter the following error:

Cholesky decompose failed: the matrix is not positive definite or 
ill-conditioned.

Do you have any further suggestions on how to address this issue?

Best regards,
Lang

On Tuesday, 22 April 2025 at 10:13:05 UTC+2 Jürg Hutter wrote:

> Hi
>
> try direct methods instead of
>
> CHOLESKY INVERSE_DBCSR
>
> and
>
> PRECOND_SOLVER INVERSE_UPDATE
>
> maybe that helps (at least it should avoid Hotelling's method)
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Lang 
> Li <lilan... at gmail.com>
> Sent: Monday, April 21, 2025 11:59 PM
> To: cp2k
> Subject: [CP2K:21398] Hotelling Inversion Did Not Converge — Metal/Water 
> Interface
>
> Dear CP2K Developers and Users,
>
> I’m encountering an issue while running a simulation involving a 
> metal/water interface. Specifically, I fixed all metal atoms (while keeping 
> the water molecules free) and received the following error during the SCF 
> procedure:
>
> Hotelling inversion did not converge
>
> I'm using the 2nd generation CPMD method. Below is the relevant part of my 
> input file:
>
> &SCF
> SCF_GUESS RESTART
> EPS_SCF 3.0E-7
> MAX_SCF 50
> MAX_SCF_HISTORY 5
> CHOLESKY INVERSE_DBCSR
> &OUTER_SCF
> EPS_SCF 1.0E-6
> MAX_SCF 20
> &END
> &END SCF
>
> &OT
> MINIMIZER DIIS
> PRECOND_SOLVER INVERSE_UPDATE
> PRECONDITIONER FULL_SINGLE_INVERSE
> STEPSIZE 0.01
> &END OT
>
> This issue seems to be related to the SCF convergence when all metal atoms 
> are constrained. I’d appreciate any suggestions or insights from others who 
> may have encountered something similar.
>
> Thank you in advance for your help!
>
> Best regards,
> Lang
>
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