Wave function stability analysis in CP2K

Megha Anand meghaan... at gmail.com
Fri Oct 14 21:32:14 UTC 2016

Dear CP2K users,

Just like in other programs such as QChem or PSI4, do we have a way to 
determine the stability of the KS wave functions in CP2K. I am doing a 
non-periodic computation (GAPW as well as GPW) on a high spin iron sulfur 
complexes and would like to know if my wave function is stable for a given 

I have never studied open-shell systems using GPW or GAPW method before, 
therefore my apologies if this question is trivial or has no significance 
in the context of such computations.


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