[CP2K-user] Slow calculating speed in HSE06

ma...@gmail.com ma455... at gmail.com
Fri Apr 9 08:37:01 UTC 2021


I'm a beginner of using cp2k7.1. My aim is to use HSE06 to calculate the Si 
(8 atoms) system. However the calculating speed is extremly slow. I used OT 
and ADMM approaches and GAMMA point with 48 cores, but this CELL_OPT 
calculation took around 30 mins to finish. As a comparison, I used VASP to 
run the same geometry with HSE06 and with only 1 core, the calculation 
finished in 50 seconds... So clearly, I must did something wrong in the 
input file resulting in a significant limitation in the calculating speed 
but I couldn't figure out which part is wrong. Could somebody please 
provide some help? Thanks.

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