[CP2K-user] [CP2K:21398] Hotelling Inversion Did Not Converge — Metal/Water Interface

[abd el ali el omrani]

OT is not suitable for metals

On Mon, Apr 21, 2025, 10:59 PM Lang Li <lilang8497 at gmail.com> wrote:

> 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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