<div dir="ltr">Thank you Dr. Blaha and Alexander for your comments,<div><br></div><div>With regards,</div><div><br></div><div>Farshad</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Feb 8, 2016 at 4:10 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The virtual crystal approximation will not work well in a case with active d-electron elements.<br>
<br>
You have to use supercells.<span class=""><br>
<br>
Am 08.02.2016 um 14:32 schrieb Farshad Nejadsattari:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Dear Professor Blaha, Wien2k community and experts,<br>
<br>
I am working on the compound Al72Ni9Fe19. This system crystallizes<br>
in the space group P63/mmc (No. 194). Two of the Wyckoff sites are<br>
partially occupied by Fe and Ni atoms, I would like to know how to<br>
construct the master input file, (case.struct) for this system since<br>
both atoms occupy the same Wyckoff sites but with different proportions.<br>
I have looked through the mailing list and have not found anything<br>
particular regarding this type of problem. The atomic positions are<br>
given below:<br>
<br></span>
*_Atom_**_Wyckoff Site_ _ (x,y,z)_*<br>
*_<br>
_*<br>
Al(1) 2/a/<br>
(0,0,0)<br>
Al(2) 6/h/<br>
(0.4647,0.9294,0.25)<br>
Al(3) 12/k<br>
/(0.1935,0.3870,0.9392)<br>
0.6786Fe(1)+0.3114Ni(1) 2/d/<br>
(1/3,2/3,3/4)<br>
0.6786Fe(2)+0.3114Ni(2) 6/h/<span class=""><br>
(0.1256,0.2512,0.25)<br>
<br>
As seen above, the iron and nickel atoms occupy the Wyckoff sites<br>
at an approximate 2/1 (Fe/Ni) ratio. Your assistance towards<br>
constructing the case.struct file for this compound is truly appreciated.<br>
<br>
With regards,<br>
<br>
Farshad Nejadsattari,<br>
PhD candidate in condensed matter physics,<br>
University of Ottawa, Canada<br>
<br>
<br>
<br></span><span class="">
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