[CP2K-user] [CP2K:19360] CELL_OPT with non-cubic supercell

[Krack Matthias]

Hi Kyle

I cannot reproduce the error you are observing. So, the problem is most likely due to your local setup/environment or cp2k binary.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of nat zip <natzip8001 at gmail.com>
Date: Wednesday, 11 October 2023 at 17:25
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19357] CELL_OPT with non-cubic supercell
Dear CP2K users,

I am trying to perform a CELL_OPT with a SnCl2 crystal. When I set the unit cell size to 2x2x2, the calculation converges. However, when I set the cell size to 2x2x3, it does not converge properly. Attached are the input and output.

--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 0 on node DESKTOP-KID6RNJ exited on signal 9 (Killed).
--------------------------------------------------------------------------

Thank you,
Kyle
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