[Wien] Position of Atoms in AFM calculation.

[Murugan Sundareswari]

Dear wien 2k users
 I am working on the compound DyPdBi. this compound is anti ferromagnetic
upto 3.5K(experimental report). crystal structure is MgAgAs  (216) .Dy
(0,0,0),
Pd (0.75,0.75,0.75) and Bi(0.25,0.25,0.25)
I performed PBEsol calculation  for above mentioned positions without
considering AFM.  I plotted band and DOS.
 Now i want to do AFM calculation again. I followed the steps given ,before
trying with new compound i did for Cr, NiO.
 In my structure file   for AFM calculation the position of each compound
is as follows
Dy 1 (000) and Dy2 (0.5,0.5,0.5 )
Pd(0.25,0.25,0.25) Bi (0.75,0.75,0.75) . Am i correct . i am not sure of
the positions.
some one please confirm or correct me.
Thanks in advance.












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