[Wien] Non-self consistent energy (not just W2k)

[Laurence Marks]

In Wien2k the total energy is calculated in part from the current density,
in part from the density of the orbitals that solve the KS equation. As
such it is not a true variational energy except when the density is
converged. [1]

For other dft codes (not wavefunction codes [2]), is it the same, e.g.
Vasp, QE, ab-init? Responses welcome, either via the list of directly.

[1] There are technically ways one could calculate some form of variational
energy, but it would require extra steps and to my knowledge has never
looked useful so is not in the code.
[2] In wavefunction codes where one varies the occupancy the energy is
typically variational I think.

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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