[CP2K-user] [CP2K:15709] K_e energy unit

[Tue Boesen]

Thank you

On Friday, 9 July 2021 at 01:14:08 UTC-7 Matthias Krack wrote:

> Hi Tue
>
>  
>
> „K_e“ defines an energy in Kelvin. The conversion factor Hartree to 
> Kelvin used by CP2K is printed in the output header: 
>
>  
>
> [a.u.] -> [K]                                              
> 3.15774647902944E+05
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *Tue 
> Boesen
> *Gesendet:* Donnerstag, 8. Juli 2021 22:23
> *An:* cp2k <c... at googlegroups.com>
> *Betreff:* [CP2K:15709] K_e energy unit
>
>  
>
> The Lennard Jones potential has the default unit K_e, but as far as I can 
> see the unit is not explained anywhere.
>
>
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html
>
>  
>
> https://manual.cp2k.org/trunk/units.html
>
>  
>
> What is K_e and how does it relate to Hartree energy or Joule?
>
>  
>
> Cheers
>
> Tue
>
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