[CP2K-user] [CP2K:21780] SCF converges for outer circle but SCF does not converge in general

[Joshua Edzards]

Dear CP2K comunity,

I was running a single-point energy calculation with PBE0 on MOF5 with a 
hydrogen molecule inside. Somehow, after the third outer SCF loop, the 
calculation seems to have converged. But the next line clearly states that 
it failed.

  outer SCF iter =    3 RMS gradient =   0.58E-05 energy =     
 -1195.0423806694
  outer SCF loop converged in   3 iterations or   75 steps


 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/     SCF run NOT converged. To continue the calculation 
regardless,   *
 *    |             please set the keyword IGNORE_CONVERGENCE_FAILURE.     
    *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                                           
 qs_scf.F:611 *
 *******************************************************************************

I was wondering why this happens. Additionally, I get an error message from 
Slurm, and I assume that this might cause the problem.

--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: 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.
--------------------------------------------------------------------------
[c0365:144409] 191 more processes have sent help message help-mpi-api.txt / 
mpi-abort
[c0365:144409] Set MCA parameter "orte_base_help_aggregate" to 0 to see all 
help / error messages

The Slurm script, the error, and also CP2K in- and output files are 
attached. Any help is appreciated. Also, if more information is needed, I 
am happy to provide it.

Thank you very much, and all the best
Josh

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--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: 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.
--------------------------------------------------------------------------
[c0365:144409] 191 more processes have sent help message help-mpi-api.txt / mpi-abort
[c0365:144409] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
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