[CP2K-user] [CP2K:19172] How to recalculate the total energies from KS eigenvalues

Ruihao Bi ruihaobi69 at gmail.com
Fri Aug 4 02:23:07 UTC 2023

Dear CP2K Users,

I am currently working on a project involving the adsorption model 
of NO on an Au(111) slab using CP2K. During the standard GPW 
calculation, I receive the following components of the total energy:

Overlap energy of core charge distribution 
Self-energy of the core charge distribution 
Core Hamiltonian energy 
Hartree energy 
Exchange-correlation energy

While summing up these components will give me the total energy, 
I have come across literature suggesting an alternative method to 
obtain the total energy using the KS eigenvalues and occupations.
It is stated that the sum of occupied eigenvalues and the so-called 
"double counting terms" can yield the total energy. "double counting
terms" including negative "Hartree energy", "XC energy" and negative
"XC potential".

[image: WeChat77d505e070ffb01052d0ec6a5c0aaeb0.jpg]

I know I can obtain the eigenvalues and occupations by, for example,
outputting the PDOS. However, I don't know how to get the "double 
counting terms" in CP2K, particularly, the "XC potential" term.

I am writing to inquire whether CP2K can provide these energies, 
and if so, I would greatly appreciate guidance on how to adjust my 
input accordingly. For your reference, I have attached my input file below.

Thank you very much for your assistance and insights.

Best Reguards, 

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