[CP2K-user] [CP2K:16376] What's the "CPASSERT failed" meaning

[Yanyan Zhang]

Hi all

I want to calculate the energy by PBE0/HSE06 method, but the output gives 
the error message.

Could anybody help me to check the problem?
And the input and output files are attached.

The error message:










































* KPOINTS| Number of kpoint groups                                         
    16 KPOINTS| Size of each kpoint group                                   
         1 KPOINTS| Number of kpoints per group                             
             2 Number of electrons:                                         
              2048 Number of occupied orbitals:                             
                  1024 Number of molecular orbitals:                       
                       1054 Number of orbital functions:                   
                            6656 Number of independent orbital functions:   
                                6656 Extrapolation method: 
initial_guess SCF WAVEFUNCTION OPTIMIZATION  Step     Update method     
 Time    Convergence         Total energy    Change  
------------------------------------------------------------------------------ ******************************************************************************* * 
  ___                                                                       
* *  /   \                                                                 
     * * [ABORT]                                                           
          * *  \___/                             CPASSERT failed           
               * *    |                                                     
                   * *  O/|                                                 
                       * * /| |                                             
                           * * / \                                         
     hfx_energy_potential.F:485 
* ******************************************************************************* ===== 
Routine Calling Stack =====             9 integrate_four_center            
8 hfx_ks_matrix            7 qs_ks_build_kohn_sham_matrix            6 
rebuild_ks_matrix            5 qs_ks_update_qs_env            4 
scf_env_do_scf_inner_loop            3 scf_env_do_scf            2 
qs_energies            1 CP2K*

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