[CP2K-user] General advice on how to set the EPS_SCF value?

Torstein Fjermestad tfjer... at gmail.com
Sat Oct 5 16:23:34 UTC 2019

Dear CP2K users, 

Is there any general strategy of how to set the value of EPS_SCF adequately?
I am going to compute free energy reaction profiles by use of geometry 
optimizations + frequency calculations. 
How can I know whether the default value of 1.0E-5 is sufficiently small 
for the system that is being studied? Are there any tests that I can do?

Thanks in advance for your help.

Torstein Fjermestad

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