[CP2K-user] [CP2K:16896] regarding "warning message about the Kohn Sham matrix not 100% occupied"

Mozhdeh Mohammadpour mozhdehmohammadpour at gmail.com
Wed Apr 27 09:26:50 UTC 2022

Dear CP2K expert,

Doing a hybrid functional Cell_opt calculation, I have encountered the 
warning message that was explained at 
However, I tried to reduce the EPS_PGF_ORB to 1.0E-10, but the warning 
wouldn't solve it. 
I found a comment on this group as follows:

 Please try a smaller  EPS_PGF_ORB   for instance, 1.0E-50"

On Sat, Nov 10, 2018 at 3:59 AM 


I wonder if it is legitimate advice? how could we find the threshold of 
this EPS since it is much lower than the square of EPS_DEFAULT?

Kindest regards,

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