[Pw_forum] Energy in output

[Xiaochuan Ge]

Hello everyone!
My name is Ge Xiaochuan, I have some puzzles in the energy items in the
output of PW.

     the Fermi energy is    -6.4869 ev

!    total energy              =      -0.94493686 Ry
     Harris-Foulkes estimate   =      -0.94493686 Ry
     estimated scf accuracy    <          5.8E-16 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =      -0.88071975 Ry
     hartree contribution      =       0.52197977 Ry
     xc contribution           =      -0.50124138 Ry
     ewald contribution        =      -0.05674602 Ry
     smearing contrib. (-TS)   =      -0.02820948 Ry

I have two questions:
1.The Atom which I calculated is H. But why the hartree and xc
contributions exist when there is only one electron in the cell. If the
'self-interaction' is included, when there is only one electon, the sum of
hartree and xc part should be zero.
2.what is the relation of the orbit energy and the one-electron contribution.
Thanks in advanced for your kind replying.
Ge Xiaochuan




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