[CP2K-user] [CP2K:15409] Methods for reducing the memory usage of QS

Lucas Lodeiro eluni... at gmail.com
Tue May 18 15:36:08 UTC 2021

Hi Hongyang,

If you are running calculations at GGA level, the EPS_PGF_ORB could be
defined through the EPS_DEFAULT value without problem, and these release
the RAM memory. Also, you are using all-electron calculation... probably
you could get practically the same result using pseudopotentials and
reducing RAM memory usage.


El lun, 17 may 2021 a las 23:50, ma... at gmail.com (<ma455... at gmail.com>)

> Hi,
> Recently, most of my calculations cannot be run due to the huge memory
> usage of cp2k. I'm wondering are there any effective ways for reducing the
> memory usage of DFT?
> Regards,
> Hongyang
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