opened
samwaseda
username_0
This is not the best way to get these numbers. Better extract them from energy.dat.
For instance, eTot(Val) is the Kohn-Sham energy using the latest (mixed?) density, the Harris-Foulkes energy is more accurate for scfDiag. The energy_zero extrapolation depends on the smearing-scheme order (Methfessel-Paxton or order 1 Fermi-Dirac are different).

_Originally posted by @freyso in https://github.com/pyiron/pyiron/pull/592_
This is not the best way to get these numbers. Better extract them from energy.dat.
issue
created
samwaseda
username_0
Implemented [here](https://github.com/pyiron/pyiron/issues/605)
comment
closed
samwaseda
username_0
issue