Surface relaxation output analysis

[Vibhav Yadav]

 Energy components [Hartree]           Total Energy ::           -6.297154058324
                                        Band Energy ::           -1.506731793752
                                     Kinetic Energy ::            2.371946636867
                                   Potential Energy ::           -8.669100695191
                                      Virial (-V/T) ::            3.654846428856
                                        Core Energy ::          -10.073066446336
                                          XC Energy ::           -1.458874846191
                                     Coulomb Energy ::            5.234787234204
                       Total Pseudopotential Energy ::          -12.505481243866
                       Local Pseudopotential Energy ::          -13.856217287220
                    Nonlocal Pseudopotential Energy ::            1.350736043354
                                        Confinement ::            0.604681606623

Hey, I am running a geometry optimization calculation on a system. 
Could you explain to me how the "Confinement" parameter is calculated, and what it refers to?

Thank you for your time and consideration.
Regards, Yadav

[Jürg Hutter]

Hey, this is an output of an atomic calculation. Most likely, part of the
initial guess. Confinement means here, that it is not a free atom, but
an atom in a parabolic potential.

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Vibhav Yadav <vibhav...@gmail.com>
Sent: Tuesday, December 19, 2023 11:31 AM
To: cp2k
Subject: [CP2K:19670] Surface relaxation output analysis

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[Vibhav Yadav]

Hey, thanks for the outlook. Could you also highlight how this is calculated? Basically, what are the deciding parameters in the equation to calculate this observable?

Thank you for your time and consideration.

Regards, Vibhav Yadav