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

Rahul Verma rahul.v... at gmail.com
Mon Apr 12 04:04:30 UTC 2021


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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