[CP2K-user] [CP2K:15555] stopping run without any error alert

[Krack Matthias (PSI)]

Hi

Try to use only DZVP-SR-MOLOPT basis sets first and decrease EPS_DEFAULT to 1.0E-12 or less.

M.

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Tahere Kheshti
Gesendet: Samstag, 12. Juni 2021 20:35
An: cp... at googlegroups.com
Betreff: [CP2K:15555] stopping run without any error alert

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!

Could you please help me to fix it!
IThe input and output files were attached.
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