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

[Rahul Verma]

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
>>
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210413/d1ea78bf/attachment.htm>