[Pw_forum] about atom occupied factor

[Javier Camarillo Cisneros]

 Hi everybody

   I am sorry for my brief last message

    The occupied factor between .1 to 1 is the factor of times that a atom
appears on one position, shared with other atom.
    For example, I need specified two different atom (Fe 25% and Ti 75%)
to the same position at one octahedral site on Aurivillius crystal.
     This crystal is formed to 196 atoms, so is not possible create 4
times the lattice to incorporate at the same time the 3 Ti and the 1
Fe.

Thanks to the last 3 answer to the last message: Mrs Ian, Paolo and Stefano



> Hi to all,
>
> I have a question about atom occupied factor
>
> Is there a way to assign a number between .1 to 1 to two different atoms
> in the same position?
>
> Thanks
> Javier
>
> ---------
> Javier Camarillo
> Centro de Investigación en Materiales Avanzados, Chihuahua, México
>
>



From: lan haiping <lanhaiping at gmail.com>

        Do you just mean virtual crystal approximation ? If so,  you can
have a look
        at $QE/upftools/virtual.f90.
        But you should make sure some basic knowledge of virtual crystal
        approximation.





From: Paolo Giannozzi <giannozz at democritos.it>

		"a number between .1 to 1" meaning what?