VASP (SiGe2N4): free energy TOTEN = 290.13702589 eV free energy TOTEN = -76.80006711 eV free energy TOTEN = -97.38095302 eV free energy TOTEN = -97.83342560 eV free energy TOTEN = -97.84185451 eV free energy TOTEN = -97.84222510 eV free energy TOTEN = -97.84223081 eV free energy TOTEN = -97.84223105 eV free energy TOTEN = -97.84223106 eV free energy TOTEN = -97.84223106 eV
On Tue, Feb 1, 2022 at 1:46 AM Tran, Fabien <[email protected]> wrote: > Same with VASP (diamond with PBE): > free energy TOTEN = -1.21275660 eV > free energy TOTEN = -18.71976229 eV > free energy TOTEN = -18.82704051 eV > free energy TOTEN = -18.82722009 eV > free energy TOTEN = -18.82722027 eV > free energy TOTEN = -18.34948885 eV > free energy TOTEN = -18.18874460 eV > free energy TOTEN = -18.19001031 eV > free energy TOTEN = -18.19002618 eV > free energy TOTEN = -18.19003899 eV > free energy TOTEN = -18.19003886 eV > free energy TOTEN = -18.19003886 eV > > ________________________________________ > From: Wien <[email protected]> on behalf of Peter > Blaha <[email protected]> > Sent: Monday, January 31, 2022 4:53 PM > To: [email protected] > Subject: Re: [Wien] Non-self consistent energy (not just W2k) > > 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 > > > > _______________________________________________ > Wien mailing list > [email protected]<mailto:[email protected]> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > > -- > ----------------------------------------------------------------------- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: [email protected]<mailto:[email protected]> > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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