[CP2K:7659] Re: hybrid dft

Sergey Chulkov sergeya... at gmail.com
Tue Apr 12 10:36:17 CEST 2016


Dear Rizwan,

typically you can find these parameters at 
www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html .

Best wishes,
Sergey

On Monday, April 11, 2016 at 7:58:39 PM UTC+1, Rizwan Nabi wrote:
>
> 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 <serge... at gmail.com 
> <javascript:>> 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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