<div dir="ltr"><div class="gmail_default" style="font-size:large">for a A2B2C2 type system with QE:</div><div class="gmail_default" style="font-size:large"> total energy = -1357.88091041 Ry<br> total energy = -1357.85377314 Ry<br> total energy = -1357.86434311 Ry<br> total energy = -1357.86441629 Ry<br> total energy = -1357.86446505 Ry<br> total energy = -1357.86446579 Ry<br> total energy = -1357.86446651 Ry<br> total energy = -1357.86446653 Ry<br> total energy = -1357.86446655 Ry<br> total energy = -1357.86446655 Ry<br> total energy = -1357.86446655 Ry<br><b>! total energy = -1357.86446655 Ry # Final Energy</b><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Feb 1, 2022 at 1:46 AM Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Same with VASP (diamond with PBE):<br>
free energy TOTEN = -1.21275660 eV<br>
free energy TOTEN = -18.71976229 eV<br>
free energy TOTEN = -18.82704051 eV<br>
free energy TOTEN = -18.82722009 eV<br>
free energy TOTEN = -18.82722027 eV<br>
free energy TOTEN = -18.34948885 eV<br>
free energy TOTEN = -18.18874460 eV<br>
free energy TOTEN = -18.19001031 eV<br>
free energy TOTEN = -18.19002618 eV<br>
free energy TOTEN = -18.19003899 eV<br>
free energy TOTEN = -18.19003886 eV<br>
free energy TOTEN = -18.19003886 eV<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>><br>
Sent: Monday, January 31, 2022 4:53 PM<br>
To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
Subject: Re: [Wien] Non-self consistent energy (not just W2k)<br>
<br>
In WIEN2k the total energy does not go to a minimum during scf, but even more negative values can occur during scf.<br>
<br>
It would be interesting to know if this is the same in other codes or not.<br>
<br>
grep :ene 5_default.scf<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.61390837 <====<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50214748<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50211022<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50200377<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50748913<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51004385<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51010217<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51073277<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51072611<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51066136<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51216359 <====<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.51034576<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50887600<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50840575<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50840424<br>
:ENE : ********** TOTAL ENERGY IN Ry = -14900.50840424 <====<br>
<br>
<br>
Am 31.01.2022 um 15:23 schrieb Laurence Marks:<br>
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]<br>
<br>
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.<br>
<br>
[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.<br>
[2] In wavefunction codes where one varies the occupancy the energy is typically variational I think.<br>
<br>
--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><<a href="http://www.numis.northwestern.edu/" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu/</a>><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi<br>
<br>
<br>
<br>
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-----------------------------------------------------------------------<br>
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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</blockquote></div>