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
