[CP2K-user] [CP2K:20415] Re: Unknown Element kind

[Frederick Stein]

Dear all,
My guess is that some of the spaces are actually tabulators/tabs. This may 
happen if you copy/paste something between operating systems and/or editors 
and/or different encodings. On bash, you may try something along the lines 
of `sed -i "s/\t/ /g" <you input file>`. This replaces tabs with ordinary 
spaces. CP2K accepts only spaces as separators, not tabs. If my suggestion 
does not help, I need the actual files.
Best,
Frederick

rashe... at gmail.com schrieb am Mittwoch, 3. Juli 2024 um 19:16:45 UTC+2:

> Hi,
> I get the same error on 9.1! I am sure it is not related to the input file 
> because a user ran my file and it was fine. I hope someone point to the 
> possible reason for this error.
> eftrsd
>
> On Wednesday, December 22, 2021 at 7:20:08 PM UTC+3 bharat poudel wrote:
>
>>
>>
>> I got this error while running a md simulation with cp2k:
>>
>>
>>
>>
>> *Unknown element for KIND <C       13.203000       15.816000       
>> 13.931000>. This * *  \___/       problem can be fixed specifying properly 
>> elements in PDB or    * *    |       specifying a KIND section or getting 
>> in touch with one of  the   * *  O/|                                 
>> developers!*
>>
>>
>> This is the first few lines of of the structure I used.
>>
>>         
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>> *C        13.203000        15.816000        13.931000        C       
>>  16.157000        16.336000        11.615000        C        17.399000     
>>    18.490000        11.117000        C        19.605000        18.928000   
>>      12.016000        C        10.364000        12.516000        12.740000  
>>       C        10.574000        11.787000        13.918000        C       
>>  10.884000        10.426000        13.860000        C        10.779000     
>>    10.503000        11.447000        C        8.740000        14.386000     
>>    12.806000        C        7.644000        13.325000        12.827000*
>>
>> The error is associated with the element kind C and I believe I have 
>> correctly mentioned it.
>>
>> Here is the KIND part of cp2k input:
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>> *&COORD      @include 'final_system.xyz <http://final_system.xyz>'    
>> &END COORD    &TOPOLOGY      &CENTER_COORDINATES     &END    &END TOPOLOGY  
>>   &KIND H      BASIS_SET DZVP-MOLOPT-GTH      POTENTIAL GTH-PBE    &END 
>> KIND    &KIND N      BASIS_SET DZVP-MOLOPT-GTH      POTENTIAL GTH-PBE    
>> &END KIND    &KIND C      BASIS_SET DZVP-MOLOPT-GTH      POTENTIAL GTH-PBE  
>>   &END KIND    &KIND O      BASIS_SET DZVP-MOLOPT-GTH      POTENTIAL 
>> GTH-PBE    &END KIND*
>>
>> The version of CP2K that I am using is 7.1.
>>
>> I think I have missed something (some silly mistake) that I could not 
>> figure out. Any helps/suggestions will be appreciated.
>>
>

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