Thank you Dr. Blaha and Alexander for your comments, With regards,
Farshad On Mon, Feb 8, 2016 at 4:10 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > The virtual crystal approximation will not work well in a case with active > d-electron elements. > > You have to use supercells. > > Am 08.02.2016 um 14:32 schrieb 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 >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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