[Wien] LDA+U+orbital ordering

[Stefaan Cottenier]

What sometimes (but not always) helps, is to change the occupations in the
density matrix (case.dmatup/dn files) of a suspicious, converged case
manually, and start it again with a small mixing value. Sometimes, it stays
then in a state very similar to the manually changed density matrix (this
avoids running from init_lapw again, if you would do changes in case.inst
instead)

Stefaan


> >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
>
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