[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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