[CP2K-user] [CP2K:20082] Re: Optimization output file stops updating

[李海恩]

Is your problem solved?
My output file keeps getting stuck at the beginning of the first opt step

在2024年3月6日星期三 UTC+8 15:08:30<Suqi YANG> 写道：

> 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 SCF and the output file was no longer updated, but the program was still 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 and output files are in attachment.
> Many thanks in advance.
> Best
> Suqi
>
>

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