[gpaw-users] Results tabulated from GPAW

[Jens Jørgen Mortensen]

On Wed, 2011-04-20 at 06:41 +0200, Augustus Low wrote:
> Hi all,
> 
> 
> I would need some help for interpreting the information on my GPAW
> output.
> I would like to find out what do the kinetic, potential and free
> energies represent here.
> Thank you for your help.

You can see the PAW formulas here:

https://wiki.fysik.dtu.dk/gpaw/devel/developersguide.html#the-total-energy

The energies printed in the text output are relative to isolated
reference atoms:

https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html#total-energies

The free energy is E-T*S and the "Local" energy is composed of the two
terms involving the zero-potential (v-bar).

Jens Jørgen