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

[Marcella Iannuzzi]

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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