Greetings
I am trying to compare the total all-electron energy with results from
other codes,
unfortunately I can do this only for PAW potentials:
Harris-Foulkes estimate = -40.11313279 Ry
estimated scf accuracy < 1.8E-10 Ry
total all-electron energy = -148.913287 Ry
The only energy reported in the other relaxation examples is in the
order of the -40 for this example,
how to get the total all-electron energy for any other system?.
Is there a flag to trigger this calculation?
Is the -40 Ry estimate that from the binding energy?
Regards
Eduardo
