[CP2K:274] Energy units

Teodoro Laino teodor... at gmail.com
Mon Sep 17 13:55:25 UTC 2007

Hi Jennie,

if you mean the field:

"Total Energy:                  "

in QS calculations it is in Hartree.
Unless specified differently the units are always atomic units..

For example in SE calculations you find:

"Total Energy [eV]:"

in this case is clear the unit..


On 17 Sep 2007, at 15:50, Jennie wrote:

> Hi,
> I know this is a very simple question and I may well have missed the
> answer somewhere very obvious, but....
> When the 'total energy' is given in the 'out' file, what unit is it
> given in? ev?
> Thanks!
> Jennie
> >

More information about the CP2K-user mailing list