[CP2K:9001] overlap matrix failure

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed May 10 13:43:43 CEST 2017


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: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Fernan Saiz 
Sent by: cp... at googlegroups.com
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




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