[Wien] why Fe spin at [A] site is not showing negative value than that in [B] site in a ferrimagnetic calculation?

[shamik chakrabarti]

Dear Wien2k users,

      I am doing a ferrimagnetic calculation for [A][B]O4 type material in
which I have flipped the spin of Fe atoms at [A] site. I have modified
case.inst file after input file generation (just before giving the number of
K points) and flipped the spin of Fe atoms. Then as usual I go for dstart
-up/dn and then run a spin polarize calculation. But after 24 cycles (it is
still running) when I checked Fe moments at [A] site, *the moments are
positive !! (although different from that in [B] sites)*. I have checked
again the case.inst file and see that it has sticked to the modified form,
i.e., Fe spins are opposite in [A] site than it is in [B] site. *Then why it
is giving positive moments instead of negative?*..whether I have done
something wrong in the steps?
**Any response in this regard will be very helpful for us.

with regards,
-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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