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

Krack Matthias (PSI) matthi... at psi.ch
Sun Jun 13 08:49:48 UTC 2021


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


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.
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 cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAJwLP87zWBE2K_4mQc-HMvEQU6TtVgKp0BCcBki-pJyQnhy0BQ%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CAJwLP87zWBE2K_4mQc-HMvEQU6TtVgKp0BCcBki-pJyQnhy0BQ%40mail.gmail.com?utm_medium=email&utm_source=footer>.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210613/f69123d0/attachment.htm>

More information about the CP2K-user mailing list