[CP2K-user] [CP2K:16291] fixed electronic structure

Ondrej Krejci gondolin.centrum at gmail.com
Tue Nov 23 11:10:57 UTC 2021

Dear All,

Is there a way, how one can calculate the Total Energy with previously 
calculated wave-function, but without the "scf procedure"?
E.g. I have a wfn/kp file calculated with applied potential, but I would 
like to know, what is the energy of this system and electronic structure 
without the potential.
Can just restarting with the wfn/kp file and running a single scf step do 
the job? 

Thank you for your thoughts!

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