[Wien] Input of structure of random alloy in Wien2k

[Gregory Pomrehn]

ATAT at WIEN also has a nice interface to generate case.struct files from ATAT
generated structures.
http://amadm.unileoben.ac.at/software.html
http://dx.doi.org/10.1016/j.cpc.2010.01.003

Greg


2011/9/8 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>

>  Dear Wien2k users, ****
>
> I have generated a structure of a random alloy of Co-Fe of a fixed
> composition. I want to input the structure of this alloy in Wien2k with the
> same lattice vectors and the atomic positions given below ****
>
> ** **
>
> Can in any way we can do it in Wien2k? ****
>
> It is suggested that VASP can do it but I want to make sure how it could be
> possible in Wien2k.  ****
>
> ** **
>
> Lattice parameters ****
>
> 4.530000 0.000000 0.000000****
>
> 0.000000 4.530000 0.000000****
>
> 0.000000 0.000000 4.530000****
>
> -1.000000 0.000000 1.000000 lattice vector****
>
> -1.000000 1.000000 -1.000000 lattice vector****
>
> -1.000000 -2.000000 -1.000000 lattice vector ****
>
> ** **
>
> Atomic positions ****
>
> ** **
>
> -1.500000 0.500000 -0.500000 Co****
>
> -2.000000 -1.000000 -1.000000 Fe****
>
> -1.500000 -0.500000 -0.500000 Fe****
>
> -1.000000 0.000000 0.000000 Co****
>
> -1.500000 -1.500000 -0.500000 Co****
>
> -2.000000 0.000000 -1.000000 Co****
>
> -2.500000 -0.500000 -0.500000 Fe****
>
> -2.000000 0.000000 0.000000 Co****
>
> -2.500000 -1.500000 -0.500000 Co****
>
> -2.000000 -1.000000 0.000000 Co****
>
> -1.500000 -0.500000 0.500000 Co****
>
> -3.000000 -1.000000 -1.000000 Co****
>
> ** **
>
> Any suggestions would be very helpful.****
>
> Regards ****
>
> Suddhasattwa ****
>
> ** **
>
> ** **
>
> ** **
>
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