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 <pbl...@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 > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > ----------------------------------------------------------------------- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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