[CP2K-user] [CP2K:20002] Optimization task always stuck before 5th SCF cycle

[Suqi YANG]

Dear CP2K Community,
I was running cell+structure optimization of a polymer primitive cell, which 
was downloaded from the ccdc official website, using the latest version of 
2024 CP2K (running by cp2k.popt) with level PBEsol/DZVP-MOLOPT-SR-GTH, and 
the K point was set to 3,3,2. This task stuck each time before the 5th step 
SCF and the output file was no longer updated, but the program was still 
running (checked by linux command line "top"). This did not happen when 
submitting other tasks. I wonder why? 
The input file is in attachment.
Many thanks in advance.
Best
Suqi

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