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Hi</div>
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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. </div>
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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.</div>
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HTH</div>
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Matthias </div>
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<b>From: </b>cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Soma <soumatti0106@gmail.com><br>
<b>Date: </b>Thursday, 20 November 2025 at 17:12<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:21983] Regarding Warnings under PBC Conditions with SCCS<br>
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<div class="ms-outlook-mobile-reference-message skipProofing">Structural optimization of a metal-organic frame slab was performed under a static electric field and PBC using the implicit solvent effect (SCCS).</div>
<div class="ms-outlook-mobile-reference-message skipProofing">Before SCCS was used, there were no warnings, but after SCCS was used, the following warnings appeared.</div>
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<div class="ms-outlook-mobile-reference-message skipProofing"><b>"WARNING in qs_sccs.F:207 :: The stress tensor for SCCS has not yet been fully validated"</b></div>
<div class="ms-outlook-mobile-reference-message skipProofing"><b>"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)"</b></div>
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<div class="ms-outlook-mobile-reference-message skipProofing">I guess GEO_OPT and SCCS don't involve tensor calculations, so the first warning can be ignored, but what do you think?</div>
<div class="ms-outlook-mobile-reference-message skipProofing">I would like to resolve the above two warnings while keeping PBC condition. </div>
<div class="ms-outlook-mobile-reference-message skipProofing">I'd appreciate your advice.</div>
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