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

Vibhav Yadav vibhavyadav96 at gmail.com
Tue Dec 19 10:31:48 UTC 2023


 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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