[CP2K:7659] Re: hybrid dft

[Rizwan Nabi]

Dear  Sergey Chulkov
What should be the value of D3BJ_SCALING in the input file. I mean i do not
have any idea regarding this since i am using hybrid functional for the
first time. Please  help me to solve this issue.

Regards
Rizwan

On Mon, Apr 11, 2016 at 9:37 PM, Sergey Chulkov <sergeya... at gmail.com>
wrote:

> 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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