<div dir="ltr">Hello, Yes, removing the EPS_FILTER_MATRIX statement makes the simulation work. The basis set SZV-GTH-PADE was indeed used for testing purposes. Many thanks, Fernan On Wednesday, May 10, 2017 at 12:43:48 PM UTC+1, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi this problem is due to an inconsistency in sparsity patterns detected by the code. The inconsistency is introduced by your special choice of integral accuracy and matrix filtering values. The easy way out is not to set EPS_FILTER_MATRIX, which defaults to zero. BTW you can speed up your calculation by using: MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE and set MAX_SCF 10 (in SCF and OUTER_SCF) I also assume you are using the SZV-GTH-PADE basis just for some initial testing. DZVP basis sets a the absolute minimum requirement to get useful results. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ouKjYtCiAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ouKjYtCiAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ouKjYtCiAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: Fernan Saiz Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ouKjYtCiAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 05/10/2017 12:03PM Subject: [CP2K:9001] overlap matrix failure 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 -- 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 <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ouKjYtCiAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ouKjYtCiAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. [attachment "log.out" removed by Jürg Hutter/at/UZH] [attachment "data_cp2k_tri_222_pbe_cp2k_0.coord" removed by Jürg Hutter/at/UZH] [attachment "triethoxyvinylsilane.inp" removed by Jürg Hutter/at/UZH] [attachment "BASIS_SET" removed by Jürg Hutter/at/UZH] [attachment "POTENTIAL" removed by Jürg Hutter/at/UZH] </blockquote></div>