[CP2K-user] [CP2K:16377] Re: What's the "CPASSERT failed" meaning

[fabia...@gmail.com]

Hi,

You can not perform k-point calculations with hybrid functionals in cp2k. 
Only gamma point simulations are supported.

Cheers,
Fabian

On Tuesday, 14 December 2021 at 11:00:53 UTC+1 yanya... at gmail.com wrote:

> Hi all
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> I want to calculate the energy by PBE0/HSE06 method, but the output gives 
> the error message.
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> Could anybody help me to check the problem?
> And the input and output files are attached.
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> The error message:
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> * 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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