are you sure the code is not correct? how are the oxygen octahedra oriented in your case? a rotation of pi/4 around z would do.. stefano
On 09/09/2012 04:35 AM, Peng Chen wrote: > Hi All, > > When I tried to do GGA/GGA+U computation on Ni3V2O8, the occupation number > of Ni looks a little weird. In this compound, d orbitals of Ni split into > t2g (dxy, dxz,dyz) and eg (dx^2-y^2, dz^2) because of NiO6 octahedral > coordination. So the down spin will occupy t2g states. But both GGA and > GGA+U results show the occupation of dxz, dyz and dx^2-y^2. I tried to > write occupation matrix using starting_ns_eigenvalue so that the > occupation can be dxy, dxz and dyz, but the scf calculation can not reach > convergence. Any suggestion is appreciated! > > > GGA after the first iteration: > eigenvalues: > 0.059 0.066 0.075 0.146 0.161 > eigenvectors: > 0.009 0.001 0.000 0.000 0.990 > 0.000 0.000 0.997 0.003 0.000 > 0.076 0.924 0.000 0.000 0.000 > 0.916 0.075 0.000 0.000 0.009 > 0.000 0.000 0.003 0.997 0.000 > occupations: > 0.160 0.001 0.000 -0.010 0.000 > 0.001 0.075 0.000 0.000 -0.004 > 0.000 0.000 0.066 -0.002 0.001 > -0.010 0.000 -0.002 0.060 0.000 > 0.000 -0.004 0.001 0.000 0.146 > > GGA after scf convergence: > eigenvalues: > 0.336 0.364 0.987 0.988 0.991 > eigenvectors: > 0.030 0.968 0.002 0.000 0.000 > 0.001 0.000 0.026 0.822 0.151 > 0.000 0.000 0.063 0.175 0.761 > 0.000 0.001 0.909 0.002 0.088 > 0.968 0.030 0.000 0.001 0.000 > occupations: > 0.364 -0.003 -0.014 0.022 0.005 > -0.003 0.988 -0.001 0.000 -0.024 > -0.014 -0.001 0.990 0.001 0.001 > 0.022 0.000 0.001 0.987 -0.001 > 0.005 -0.024 0.001 -0.001 0.338 > > > GGA+U after the first iteration: > eigenvalues: > 0.071 0.079 0.095 0.157 0.172 > eigenvectors: > 0.008 0.000 0.000 0.000 0.992 > 0.024 0.363 0.607 0.006 0.000 > 0.000 0.630 0.369 0.001 0.000 > 0.967 0.006 0.018 0.000 0.008 > 0.000 0.000 0.006 0.993 0.000 > occupations: > 0.171 0.001 0.001 -0.009 0.000 > 0.001 0.089 -0.008 -0.003 -0.005 > 0.001 -0.008 0.085 0.001 0.002 > -0.009 -0.003 0.001 0.072 0.000 > 0.000 -0.005 0.002 0.000 0.157 > > GGA+U after scf convergence: > eigenvalues: > 0.265 0.306 0.995 0.996 0.996 > eigenvectors: > 0.010 0.988 0.001 0.000 0.000 > 0.001 0.000 0.003 0.919 0.077 > 0.000 0.000 0.098 0.060 0.841 > 0.000 0.001 0.897 0.020 0.082 > 0.989 0.010 0.000 0.001 0.000 > occupations: > 0.307 -0.002 -0.014 0.023 0.004 > -0.002 0.995 0.000 0.000 -0.024 > -0.014 0.000 0.996 0.001 0.000 > 0.023 0.000 0.001 0.994 -0.001 > 0.004 -0.024 0.000 -0.001 0.266 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120909/66f1589b/attachment.htm
