Methods for reducing the memory usage of QS

[ma455...@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

[Lucas Lodeiro]

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.

Regards

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