SCCS geo_opt

[Sylvia Ninova]

Dear Cp2k users,

I am trying to optimize several organic and organometallic complexes in
implicit solvent (dichloromethane in my case) using the SCCS model. I am
experiencing, however, some strange behaviour during the geometry
optimization. The BFGS convergence is reached not for the totally lowest
energy during the minimization procedure. In some cases, there was a
difference of up to 0.03 Ha. No problems  were observed during the geometry
relaxation in vacuum, though. Is this some expected behaviour when using
the SCCS model or am I missing something?

I send attached two examples with the problem - one on a molecule of
interest, thiophenol, as well as one from the SCCS regtests (modified so as
to perform a geo_opt).

Any help would be greatly appreciated. Thanks in advance.

Best regards,

Silviya
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