Description:

I'm glad that you open this file to see my problem with more details.

There are several files can be tested and make comparison:
Ag2Au2.xyz       - the initial structure of a small system that only contains 20 atoms.
                   It can be optimized by cp2k interfaced with ASE successfully.
Pt8O14.xyz       - the initial structure of a relatively large system that contains more
                   than 200 atoms. It can not be optimized successfully by cp2k interfaced
                   with ASE at DFT(PBE/DZVP-MOLOPT-GTH-SR + D3) and GFN-xTB level.
test.py          - ASE script. Run this script by "python test.py", ASE will setup calculation
                   and call cp2k by itself if environment variables have been correctly set.
ase.cp2k.test.sh - I am working on slurm job managing system, this script is for submitting jobs.
cp2k.out         - Example of run that gets stuck

Way to reproduce SUCCESSFUL optimization calculation of "Ag2Au2" system:
- set variable "system" in test.py as 1

Way to reproduce FAILED optimization calculation of "Pt8O14" system:
- set variable "system" in test.py as 2