[CP2K-user] [CP2K:20734] Adsorption of organic molecules on metal surface

[Krack Matthias]

Hi

The input file “molecule.input” has a syntax error. The “&END KIND” for the “&KIND O” section is missing as indicated by the the indentation. Further issues are: (1) the pseudo potential for C should end with “q4”, (2) EPS_DEFAULT should be smaller, e.g. 1.0E-12, (3) the cutoff should be larger, e.g. 400 Ry, (4) CHO has an odd number of electrons which requires LSD.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Hanaa Sari <hanaa.sarimohammed at gmail.com>
Date: Tuesday, 1 October 2024 at 03:33
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:20733] Adsorption of organic molecules on metal surface

Dear All,
I am a new user of CP2K.
I am trying to study the adsorption of organic molecules on metal surface. When I run the input file (in attachment) to optimize the molecule  I  have this message:

invoking MPI_ABORT causes Open MPI to kill
 all MPI processes.
·  You may or may not see output from other processes, depending on
exactly when Open MPI kills them
·  In the other side I try to optimize  Ni(111) bulk and  slab consisiting layers
·  and the only calculation that converge is that of the elementary cell . As soon as I increase  the number of atoms the calculation do not converge.
 Could someone provide an example input file?  knowing that I am using the version cp2k 2024.1
Thank you.
·

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