Replies: 1 comment
|
For SrVO3, one typically has Sr +2, O -2, so O3 is -6, then V is +2, which corresponds to d1. If you are uncertain, you can always let DFT recompute the density. To do that you have to run the Wannier90Converter in the You can do this once and the converter output will tell you the correct density based on DFT and overwrite whatever value is given for electron density. Note that your h5 archive is now written in the Bloch basis that is useful for CSC calculations. If you don't want that, you can just switch Let me know if you have any questions about that. Best, |
Uh oh!
There was an error while loading. Please reload this page.
For SrVO3, V is the +3 value (3d2). The dxy, dyz, dxz form the t2g.
In the SrVO3 tutorial the svo.in is
Why the electronic density is 1.0 instead of 2.0? How to determine the electron density in the system?
All reactions