[CP2K-user] stopping run without any error alert

Tahere Kheshti tahere... at gmail.com
Sat Jun 12 18:35:06 UTC 2021


 Dear cp2k users

I am a new user for cp2k and trying to run DFT  calculations on perovskite
materials.
I have started from the single crystal x-ray structure include H, C, N, Cl,
Br, F, and In atoms. There are 114 atoms in my unit cell!
I want to optimize this structure using the* PBE XC functional* by *cell
opt run type*. The DZVP-MOLOPT basis sets were used to describe
non-metallic atoms and TZVP-SR-MOLOPT for In.
After 10 days, *my running was stopped without any error alert! *I don't
know what the problem is?*!*
*It should be mentioned that the memory of my computer cluster is 16 GB
with 8 cores! I am running cp2k v.6.1. in parallel 16 cores!*

*C*ould you please help me to fix it!
IThe input and output files were attached.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210612/66b59b62/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: In2Cl10C20H12Br4N4F8pbc.inp
Type: application/octet-stream
Size: 2340 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210612/66b59b62/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: In2Cl10C20H12Br4N4F8pbc.out
Type: application/octet-stream
Size: 6868035 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210612/66b59b62/attachment-0001.obj>


More information about the CP2K-user mailing list