overlap matrix failure

Fernan Saiz fsai... at gmail.com
Wed May 10 12:03:06 CEST 2017


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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