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

[Krack Matthias (PSI)]

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: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Tue Boesen
Gesendet: Donnerstag, 8. Juli 2021 22:23
An: cp2k <cp... 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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