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

[Lang Li]

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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