[Wien] regarding case.struct generation

[Farshad Nejadsattari]

Dear Professor Blaha, Wien2k community and experts,

   I am working on the compound Al72Ni9Fe19. This system crystallizes in
the space group P63/mmc (No. 194). Two of the Wyckoff sites are partially
occupied by Fe and Ni atoms, I would like to know how to construct the
master input file, (case.struct) for this system since both atoms occupy
the same Wyckoff sites but with different proportions. I have looked
through the mailing list and have not found anything particular regarding
this type of problem. The atomic positions are given below:

*Atom**                                             Wyckoff Site
                                    (x,y,z)*

Al(1)                                                   2*a*
                                           (0,0,0)
Al(2)                                                   6*h*
                                           (0.4647,0.9294,0.25)
Al(3)                                                   12*k
                                           *(0.1935,0.3870,0.9392)
0.6786Fe(1)+0.3114Ni(1)                       2*d*
                                 (1/3,2/3,3/4)
0.6786Fe(2)+0.3114Ni(2)                       6*h*
                                 (0.1256,0.2512,0.25)

     As seen above, the iron and nickel atoms occupy the Wyckoff sites at
an approximate 2/1 (Fe/Ni) ratio. Your assistance towards constructing the
case.struct file for this compound is truly appreciated.

With regards,

Farshad Nejadsattari,
PhD candidate in condensed matter physics,
University of Ottawa, Canada
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