[CP2K-user] [CP2K:21983] Regarding Warnings under PBC Conditions with SCCS

Soma soumatti0106 at gmail.com
Thu Nov 20 16:10:55 UTC 2025


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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