CELL_OPT with non-cubic supercell

[nat zip]

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

[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

 

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[nat zip]

Thank you for looking at this problem Matthias. I installed a local version and performed other tasks successfully but this error still occurs on the third SCF step. For now, working with cubic supercells will suffice.

Regards,

Kyle