[CP2K-user] [CP2K:15557] stopping run without any error alert

[Tahere Kheshti]

Dear Matthias
Thanks for your reply. You helped me a lot. I will run my calculations
based on what you said. I hope it works and the result is good.

Sorry! I have got another question. How can I speed up my calculations? Very
slow!.... Is there any keyword to reduce the computational cost?

Thank you in advanced

On Sun, Jun 13, 2021 at 1:34 PM Krack Matthias (PSI) <matthi... at psi.ch>
wrote:

> 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!*
>
>
>
> *C*ould you please help me to fix it!
>
> IThe input and output files were attached.
>
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