[Wien] regarding case.struct generation

[Farshad Nejadsattari]

Thank you Dr. Blaha and Alexander for your comments,

With regards,

Farshad

On Mon, Feb 8, 2016 at 4:10 PM, Peter Blaha <pblaha at 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
>>
>>
>>
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>>
>>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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