[CP2K-user] Issue with atom kind in QM/MM

[Rahul Verma]

Dear Marcella,
 Thank you very much. I got the mistake now, I haven't defined the QM 
information for the H atom.

Regards
Rahul

On Wednesday, April 14, 2021 at 9:49:05 AM UTC+5:30 Marcella Iannuzzi wrote:

>
> Dear Rahul, 
>
> In the QM part H1 and H2 are identical.
> Anyway if you want to keep the two kinds it is OK,
> but you have another kind indicated as link atom, for which the KIND 
> section is not given
>   &LINK
>      LINK_TYPE IMOMM
>      QM_INDEX   20
>      MM_INDEX  104
>      QM_KIND H
>   &END LINK
>
> Regards
> Marcella
>
> On Wednesday, April 14, 2021 at 5:06:04 AM UTC+2 rah... at gmail.com 
> wrote:
>
>> Hi Marcella,
>>     Thanks for the reply.
>>
>> Since I have two different types of H atoms in the system with two 
>> different charges, hence using only one KIND will give the wrong result.
>>
>> Thanks
>> Regards
>> Rahul
>>
>> On Tuesday, April 13, 2021 at 9:23:14 PM UTC+5:30 Marcella Iannuzzi wrote:
>>
>>> Hi Rahul, 
>>>
>>> have you also tried by adding the KIND H?
>>> Regards
>>> Marcella
>>>
>>> On Monday, April 12, 2021 at 6:05:15 AM UTC+2 rah... at gmail.com 
>>> wrote:
>>>
>>>>
>>>>
>>>> Hello everyone,
>>>>    I am new in CP2k and trying to do a QMMM calculation, while doing so 
>>>> I am getting the following error which, I tried to rectify by looking at 
>>>> some examples but couldn't able to figure it out. 
>>>>
>>>>
>>>> *******************************************************************************
>>>>  *   ___                                                                
>>>>        *
>>>>  *  /   \                                                              
>>>>         *
>>>>  * [ABORT]  No &KIND section was possible to associate to the atomic 
>>>> kind <H>. *
>>>>  *  \___/    The KIND section were also scanned for the corresponding 
>>>> element  *
>>>>  *    |    <H>  and for the DEFAULT section but no match was found. 
>>>> Check your *
>>>>  *  O/|                                 input file!                    
>>>>         *
>>>>  * /| |                                                                
>>>>         *
>>>>  * / \                                                    
>>>> qs_kind_types.F:1514 *
>>>>
>>>>  *******************************************************************************
>>>>
>>>> I am hereby attaching the input and output files for reference.
>>>>
>>>> Thanks in advance.
>>>>
>>>> Regards
>>>> Rahul
>>>>
>>>>
>>>>
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