[Wien] symmetry reduction and density matrix inverted

[王静]

Dear Rocquefelte,
 Thanks for your answers. 
>Concerning your VASP calculation, to have a magnetic moment on A you
need to use a adequate pseudopotential (in which the f states are in the
valence) and GGA+U. It should lead to similar results than WIEN2k.

Thanks for the infoumation. The GGA+U method was used in my calculation, I will try other pseudopotential instead.

>I would restart the calculation after using -orb to finalize the
calculation.

Does it mean a calculation with “-orb” option after the “-obrc” calculation is needed? And why?

>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!
	

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