[CPMD-list] Energies

[Ari.P.Seitsonen at iki.fi]

Dear Gary,

> A simple question here I hope!

I hope that the answer is simple as well! :)

> I just wanted to check, for my peace of mind, what the energy unit
> "A.U." refers to in the output of CPMD. I don't think that I have missed
> anything completely obvious that states this unequivocally but sorry if
> I missed something!

A.U. in the energies refers to "Hartree atomic units" (to make sure
the difference with "Rydberg atomic units"), and

 1 Hartree = 1 Ha ~= 27.2116 eV.

    Greetings,

       apsi

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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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