[CP2K-user] SCF iterations

Far Zaneh sarrami... at gmail.com
Wed May 26 13:12:57 UTC 2021

Hi all,

Need your help:
I have a couple of questions from you who are the expert in  CP2K.

1- What is the average number of  SCF iterations in actual calculations?

2- Why do we need to quench the system for example: the Born-Oppenheimer 
surface (BO) every 1000 steps to avoid potential energy surface deviation 
from the BO surface.?

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