[CP2K-user] [CP2K:21986] Regarding Warnings under PBC Conditions with SCCS

[Soma]

Dear Matthias,

Thank you for your reply. 
I will try to remove STRESS_TENSOR analytical and use EPS_DEFAULT value of 
1.0E-12. 

Sincerely, 
2025年11月20日木曜日 17:27:34 UTC+1 Krack, Matthias:

> Hi
>
> Your EPS_DEFAULT value is with 1.0E-7 way too large which causes a bad 
> electron count and thus the non-negligible system charge. An EPS_DEFAULT 
> value of 1.0E-12 would be more appropriate.  
> You request in your input explicitly the calculation of the stress tensor 
> (STRESS_TENSOR analytical) which causes the warning though you are 
> performing a GEO_OPT run.
>
> HTH
>
> Matthias 
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Soma 
> <soumat... at gmail.com>
> *Date: *Thursday, 20 November 2025 at 17:12
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:21983] Regarding Warnings under PBC Conditions with SCCS
>
> Structural optimization of a metal-organic frame slab was performed under 
> a static electric field and PBC using the implicit solvent effect (SCCS).
> Before SCCS was used, there were no warnings, but after SCCS was used, the 
> following warnings appeared.
>
> *"WARNING in qs_sccs.F:207 :: The stress tensor for SCCS has not yet been 
> fully validated"*
> *"WARNING in qs_sccs.F:489 :: The system (solute) has a non-negligible 
> charge of +.000074. It is recommended to use non-periodic boundary 
> conditions (PERIODIC none) combined with an appropriate Poisson solver 
> (POISSON_SOLVER MT or analytic)"*
>
> I guess GEO_OPT and SCCS don't involve tensor calculations, so the first 
> warning can be ignored, but what do you think?
> I would like to resolve the above two warnings while keeping PBC 
> condition. 
> I'd appreciate your advice.
>
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