Dear Dr. Giannozzi, Thanks for your reply. I use smearing for computing the band structure in afm and fm states. It looks there is still a lot to learn. If I use occupation=fixed to calculate afm/fm states, shall I just set tot_magnetization=0 or 1?
If I didn't set ecutrho, the default value of ecutrho is 4*ecutwfc. So the results are the same as the following, and the energy doesn't decrease monotonically. I tried to decrease degauss to 0.005 Ry, I got the similar results. What I can do to make the energy converge? ecutrho=4*ecutwfc ecutwfc energy total force 30 -1086.672528 1.335253 40 -1119.972723 0.690327 50 -1129.973333 0.690484 60 -1134.622157 0.640747 70 -1136.892534 0.617201 *80 -1137.666471 0.616635* 90 -1137.620919 0.610216 100 -1137.238099 0.615361 110 -1136.89911 0.62063 120 -1136.866006 0.622763 On Mon, Sep 10, 2012 at 3:45 PM, Paolo Giannozzi <giannozz at democritos.it>wrote: > > On Sep 10, 2012, at 16:35 , Peng Chen wrote: > > > I tried to calculate an insulator Ni3V2O3 using pbe norm conserving > > pp from pslibrary. But the energy related with ecutwfc is not > > converged. It reaches minimum at ecutwfc=80 Ry. But when I fix > > ecutrho=320 Ry and increase ecutwfc, it starts to decrease > > monotonically. I am not sure if the system reaches the convergence > > at ecutwfc=80 Ry. > > (smearing=mv, Degauss=0.01 Ry and kpoints = 4 4 3) > > if it is an insulator, why are you using smearing? Apart from this: > with norm-conserving PP, ecutwfc is the only parameter defining > the basis set. You should not set ecutrho. > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Best Regards. Peng -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120910/e93125e1/attachment-0001.htm
