>start with 'random' or 'atomic+random' initial wavefunctions >(startingwfc='...'). I didn't find anything wrong with very >high cutoffs. Occasionally you can end up in the wrong ground >state, though, especially in highly symmetric cases like the >Si example you sent.
Hi Paolo. I tried startingwfc='random' and the eigenvalues are now essentially the same as the 200 Ry calculation. ------------------------------------------------ k = 0.0000 0.0000 0.0000 (****** PWs) bands (ev): -5.1746 7.0369 7.0369 7.0369 ! total energy = -14.59208472 Ry Harris-Foulkes estimate = -14.59208472 Ry estimated scf accuracy < 3.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 5.58227211 Ry hartree contribution = 1.67255887 Ry xc contribution = -5.04795092 Ry ewald contribution = -16.79896478 Ry Fock energy 1 = 0.00000000 Ry Fock energy 2 = 0.00000000 Ry Half Fock energy 2 = 0.00000000 Ry ---------------------------------------------------------------- Thanks, Brad On Sun, Jan 24, 2010 at 2:38 PM, Brad Malone <brad.malone at gmail.com> wrote: > >are you using the latest cvs version? apparently there is a problem > >with the new symmetrization algorithm that will be fixed ASAP. > > The results I posted are from espresso-4.0.5, although I originally saw > this problem with espresso-4.1.1 in a different system (AlAs on a 2x2x2 > shifted grid). > > As for what Lorenzo said, it makes sense with what I'm seeing. The energy > breakdowns for the 200 Ry and the 2000 Ry cases are shown below: > > For 200 Ry: > -------------------------------- > ! total energy = -14.59208467 Ry > Harris-Foulkes estimate = -14.59208467 Ry > estimated scf accuracy < 3.9E-11 Ry > > The total energy is the sum of the following terms: > > one-electron contribution = 5.58227319 Ry > hartree contribution = 1.67255719 Ry > xc contribution = -5.04795028 Ry > ewald contribution = -16.79896478 Ry > Fock energy 1 = 0.00000000 Ry > Fock energy 2 = 0.00000000 Ry > Half Fock energy 2 = 0.00000000 Ry > ------------------------- > For 2000 Ry: > ------------------------- > ! total energy = -14.11008918 Ry > Harris-Foulkes estimate = -14.11008918 Ry > estimated scf accuracy < 1.0E-11 Ry > > The total energy is the sum of the following terms: > > one-electron contribution = 6.07256114 Ry > hartree contribution = 1.58024935 Ry > xc contribution = -4.96393489 Ry > ewald contribution = -16.79896478 Ry > Fock energy 1 = 0.00000000 Ry > Fock energy 2 = 0.00000000 Ry > Half Fock energy 2 = 0.00000000 Ry > ------------------- > > So you can see the one-electron contribution going up and the hartree > contribution going down as Lorenzo as argued. > > Brad > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100125/4075c9ae/attachment.htm