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

[Dr. K. C. Bhamu]

In quantum espresso, it reach the minimum energy.

I run few calculations with VASP as well and I noticed minimum energy at
the end.

I am having similar experience with Wien2k.
I didn't ask the form as I was observing this trend for most the systems so
I thought it is related with approach used in the Wien2k .

Regards
Bhamu
On Tue, Feb 1, 2022, 12:53 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
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> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
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