[Pw_forum] how to consider disordered crystal structure

[mimam at ictp.it]

I guess this is from a VASP input file.
This is VASP's way of using virtual crystal approximation: It does not use
a "virtual atom", rather puts the real atoms at the same position with
weighted pseudopotentials in the INCAR file.

HTH
Mighfar


> Dear All,
>             I am trying to make a structure of *CeAgGa3 compound* from the
> following cif file in which *two different atoms have same
> configurations*.
> But I don't know how to do it? Can any one help?
>
> The coordinations are as follows:
>  Ce                 0.00000000    0.00000000    0.00000000
>  Ga                 0.00000000    2.16475000    2.70417500
>  Ag                 0.00000000    2.16475000    2.70417500
>  Ga                 0.00000000    0.00000000    4.17200119
>
> Thank you in advance for any helps regarding my request.
>
> Best regards,
> Neha Bothra,
> Ph.D student,
> JNCASR,
> Bengaluru, India.
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-- 
Mighfar Imam,
Postdoc
MRC, IISc, Bangalore.