[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.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/f7f4153d-5ce1-412c-b96e-1ee4138f2b52n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20251120/792efe59/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: UiO-66-H_2layer_optimized.xyz
Type: chemical/x-xyz
Size: 11978 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20251120/792efe59/attachment-0001.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: UiO-66-H_2layer_Add_SCCS_3rd.out.zip
Type: application/x-zip
Size: 1112409 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20251120/792efe59/attachment-0001.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: UiO-66-H_2layer_Add_SCCS.inp
Type: chemical/x-gamess-input
Size: 3099 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20251120/792efe59/attachment-0001.inp>
More information about the CP2K-user
mailing list