[CP2K-user] [CP2K:19651] MPI err

[Augustin Bussy]

Hi,

you should check your CP2K output file, it generally indicates what is wrong in your input.

In this case, there are multiples things:

  1.  You did not end the &FORCE_EVAL input section. Add &END FORCE_EVAL before &MOTION
  2.  You did not include a &KIND section for the Cu element

       3) You have an odd number of electrons, therefore you need to run with the LSD keyword

Best,
Augustin
________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Zhaoyu Tang <tangzhaoyu163 at 163.com>
Sent: Tuesday, December 12, 2023 1:33 PM
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19651] MPI err

Dear everyone, when I submitted the HESA.inp file, the calculation ended very quickly with the following error "[1702384308046.png]". However, when I run the.inp file provided by someone else, cp2k works fine. However, I can't find the error in my inp file, can you help me find it? Thank you!

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