>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/20100124/059131a8/attachment.htm