K_e energy unit

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Jul 8, 2021, 4:22:44 PM7/8/21

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The Lennard Jones potential has the default unit K_e, but as far as I can see the unit is not explained anywhere.

What is K_e and how does it relate to Hartree energy or Joule?

Cheers

Tue

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Jul 9, 2021, 4:14:08 AM7/9/21

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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

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Jul 10, 2021, 7:31:04 PM7/10/21

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Thank you

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