[CP2K-user] [CP2K:19357] CELL_OPT with non-cubic supercell

nat zip natzip8001 at gmail.com
Wed Oct 11 15:21:33 UTC 2023


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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b1de054e-eb45-4a3e-bcd4-e31ecb990db9n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231011/aa8c6daa/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 2310517_opt.out
Type: application/octet-stream
Size: 1393652 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231011/aa8c6daa/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 2310517_opt.inp
Type: chemical/x-gamess-input
Size: 2919 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231011/aa8c6daa/attachment-0002.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 2310517_opt3.out
Type: application/octet-stream
Size: 126991 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231011/aa8c6daa/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 2310517_opt3.inp
Type: chemical/x-gamess-input
Size: 2919 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231011/aa8c6daa/attachment-0003.inp>


More information about the CP2K-user mailing list