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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