[Wien] LDA+U+orbital ordering

[Martin Pieper]

L. D. Marks schrieb:

>To continue a recent thread, does anyone have good suggestions about
>overcoming probably incorrect orbital ordering in an LDA+U calculation
>and/or deciding if it is real? It looks like I've just stumbled into this
>one; the GGA & LDA+U charge densities are very different and I think the
>LDA+U is trapped in a local minimum with an inappropriate spin state on
>some of the atoms (although it could always be real I guess).
>
>  
>
I am not sure if you did get a response - You can set the starting spin configuration in case.inst . If LDA+U is stuck in a suspicious spin state you might try to talk it out of that state by starting from somewhere more likely. I hope this helps...

Martin Pieper