[CP2K-user] [CP2K:19407] CELL_OPT with non-cubic supercell

[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

On Thursday, October 12, 2023 at 5:10:43 AM UTC-4 Krack Matthias wrote:

> 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: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of nat 
> zip <natzi... at gmail.com>
> *Date: *Wednesday, 11 October 2023 at 17:25
> *To: *cp2k <cp... 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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