[CP2K-user] [CP2K:19672] Surface relaxation output analysis

[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

On Tuesday, December 19, 2023 at 11:59:09 AM UTC+1 Jürg Hutter wrote:

> 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... at googlegroups.com <cp... at googlegroups.com> on behalf of Vibhav 
> Yadav <vibhav... 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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