Fe3O4 valence charges
Posted: Mon Oct 08, 2007 3:07 pm
We have been trying to reproduce the valence charges for Fe3O4 reported in the literature. Electronic density of states and magnetizations are fine but the problem is with the valence charges.
We are using PAW, GGA+U, the default Wigner-Seitz and LORBIT=11. The charges we are obtaining for Fe and O are very close to 7.0 and 5.0 respectively and the reported ones are of the order of 5.5 for Fe... is there anything we are missing for this calculation?
If a Bader calculation is performed, very similar results are obtained as the ones
obtained in the Vasp output.
Thanks in advance!!!
We are using PAW, GGA+U, the default Wigner-Seitz and LORBIT=11. The charges we are obtaining for Fe and O are very close to 7.0 and 5.0 respectively and the reported ones are of the order of 5.5 for Fe... is there anything we are missing for this calculation?
If a Bader calculation is performed, very similar results are obtained as the ones
obtained in the Vasp output.
Thanks in advance!!!