[CP2K-user] [CP2K:16487] error in check_diag:check of matrix diagonalization failed

[wenjie zhou]

Dear all,
I'm trying to geo optimization of a structure with 32 water on  γ-Fe(110), 
but the I received warning and the comput break down. The input file has 
been attached

[image: 360截图20220123132547741.png]
     what can I do to avoid it? I've already add the keyword(EPS_CHECK_DIAG 
= -1)

     I am looking forward to comments and suggestions from all of you.

    Thanks a lot for reading.

     Best regards,

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