<div dir="ltr">Hello CP2k developers, I am trying to minimise the geometry of 2x2x2 molecules of triethoxyvinylsilane. Unfortunately, once the wavefunction is first minimised, cp2k/5.0.17657 crashes showing an error message on the building of the overlap matrix. I have tried different functionals and basis, and removing the OT subsection, but I still get the same error. I was wondering if I could get any suggestions to solve this problem. This problem only goes away if I run it with one molecule using a cubic simulation cell with a side length of 0.7616 nm. ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ qs_overlap.F:360 * ******************************************************************************* ===== Routine Calling Stack ===== 8 build_overlap_matrix 7 build_core_hamiltonian_matrix_forces 6 qs_forces 5 cp_eval_at 4 cp_cg_main 3 geoopt_cg 2 cp_geo_opt 1 CP2K Best regards, Fernan Saiz, PhD Department of Chemistry Imperial College London </div>