[CP2K:9001] overlap matrix failure

Fernan Saiz fsai... at gmail.com
Wed May 10 15:47:21 CEST 2017


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:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Fernan Saiz 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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>
> [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] 
>
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