[CP2K-user] [CP2K:19670] Surface relaxation output analysis

[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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Vibhav Yadav <vibhavyadav96 at gmail.com>
Sent: Tuesday, December 19, 2023 11:31 AM
To: cp2k
Subject: [CP2K:19670] Surface relaxation output analysis


 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

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