Question in wien mail list about antiferromagnetic calculation

Murugan Sundareswari Thu, 30 Apr 2015 06:43:58 -0700

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.

Reply is here : https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12241.html