[Wien] symmetry reduction and density matrix inverted

[Rocquefelte]

In my point of view, "-orb" is needed after using the option "-orbc".
After freezing the orbital potential corresponding to a
given density matrix, you should check that this solution is "stable".


>> Just for information, did you simply try to invert the magnetic moments
> in the case.inst file and directly run GGA+U?
>
> Yes. It had been inverted for the magnetic moments in case.inst. I had mentioned this point in my first mail.
>  Thanks again for your attention.
>  Best Regards!

You didn't understood me. In your first email you mentionned that you
have started the two types of GGA+U calculations based on GGA calculations.
I was proposing you another strategy (the simplest one when it works -
avoiding to invert the density matrix). It simply consists to initialize
your calculation, then invert the magnetic moments in case.inst and
directly start GGA+U (without a GGA calculation step).
In many cases, such a simple approach allows to stabilize the magnetic
state you want.

Regards

Xavier

> 	
>
> 　　　　　　　　wangjingjing at ciac.jl.cn
> 　　　　　　　　　　2011-04-28
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