Dear colleague,
TOTEN includes ALL energy contributions (listed separately in OUTCAR),
namely:
-- alpha Z and the Ewald energy:
the electrostatic interaction of the ions in a compensating electron gas.
-- the Hartee and exchange correlation energy as defined in the
Kohn-Sham hamiltonian
-- The entropy part steems from the smearing (using the free energy as
varionational parameter),
-- EBANDS are the KS-eigenvalues and
-- EATOM is the reference energy for the potential (which is
defined in the POTCAR file).
Furthermore, if you do MD, ETOTAL includes the following terms in
addition to TOTEN:
EKIN the kinetic energy (at the given T)
ES the Nose potential
EPS the Nose kinetic
or a detailed overview I recommend to read first
the VASP theory papers and afterwards studying the source
code especially pot.F, ebs.F, main.F.
--> EBAND is explicitely written in OUTCAR (but it is not the total
elecron energy)
--> the electrostatic contributions have to be obtained by subtracting
all parts that do not contribute to
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