[CP2K-user] [CP2K:20715] Re: out of memory: C3N4 (56 atoms) HES06 + RI-HFX + ADMM

[Frederick Stein]

Hi,
I am not an expert with RI-HFX but I would try to run potentially cheaper 
settings first (single k-point, smaller basis sets, larger value of omega, 
identity metric). It may also help to have an CP2K output file or 
supplementary input/output file if you submit jobs with a scheduler like 
Slurm. If there is no function stack in the output file(s) given (either by 
the compiler or by CP2K), you could also add the keywords TRACE and 
TRACE_MASTER to your GLOBAL section.
Best,
Frederick

yj jiang schrieb am Sonntag, 15. September 2024 um 18:13:42 UTC+2:

> Hi, I'm calculating band structure for C3N4 with a Ni atom (attachment). I 
> want to use HES06 + RI-HFX + ADMM. There is a "out of memory" error. How 
> can I address this? Thx. a lot.
>
> I can access a hpc with max memory of 512G.
>

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