In WIEN2k the total energy does not go to a minimum during scf, but even
more negative values can occur during scf.
It would be interesting to know if this is the same in other codes or not.
grep :ene 5_default.scf
:ENE : ********** TOTAL ENERGY IN Ry = -14900.61390837 <====
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50214748
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50211022
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50200377
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50748913
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51004385
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51010217
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51073277
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51072611
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51066136
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51216359 <====
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51034576
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50887600
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50840575
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50840424
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50840424 <====
Am 31.01.2022 um 15:23 schrieb 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 <http://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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