[CP2K-user] [CP2K:20414] Re: Unknown Element kind

[rashe...@gmail.com]

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:

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> I got this error while running a md simulation with cp2k:
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> *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!*
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> 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*
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> The error is associated with the element kind C and I believe I have 
> correctly mentioned it.
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> 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*
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> The version of CP2K that I am using is 7.1.
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> 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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