hybrid dft

Sergey Chulkov sergeya... at gmail.com
Mon Apr 11 18:07:57 CEST 2016


Dear Rizwan,

this is because you have requested the Grimme's dispersion correction with 
Becke-Johnson damping and provided no dumping parameters for your 
exchange-correlation functional. Please specify these parameters using 
either D3BJ_SCALING or REFERENCE_FUNCTIONAL keyword in the PAIR_POTENTIAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html> 
section of your input file.

Sergey

On Monday, April 11, 2016 at 11:42:48 AM UTC+1, Rizwan Nabi wrote:
>
> Dear cp2k users i am getting ths error while running a job with hybrid 
> functional. Can someone please help me to solve this issue?
>
>
>   **            Copyright (C) by CP2K Developers Group (2000 - 2015)     
>       **
>  **                                                                       
>     **
>
>  *******************************************************************************
>
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/                             CPASSERT failed                     
>      *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                               
> qs_dispersion_utils.F:121 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack =====
>
>             2 qs_init_subsys
>             1 CP2K
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
>
>
> Regards 
>
> Rizwan
>
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