[Wien] [Wien2k Users] Structure Generation of Solid Solution inWien2k

[Ghosh SUDDHASATTWA]

Dear Dr. Lawrence, 
Thanks for the reply, 
I have AB solid solution with A and B both occupying 10 different
nonequivalent positions. 
That is to say we have a total of 10 different positions for A as well as
for B. 
The atomic positions are all same. 
With this, when I try to save the structure, it gives the error as same atom
cannot occupy the same atomic position. 
So the struct file is not generated at all. 
So how do we run supercell in this condition. 

Can a solution to this be given please. 
Moreover, how do we specify 60 % of the sites to be occupied by A in the
supercell program. 

Thanks 
Suddhasattwa Ghosh 



-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks
Sent: Tuesday, December 22, 2009 2:25 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] Structure Generation of Solid Solution
inWien2k

To make a solid solution like this you need to generate a supercell
and occupy 60% of the sites with "A", and 40% of the sites with "B".
The supercell needs to be "large enough" for this to represent an
effective random distribution, and you can probably find some
literature on how large this needs to be (or maybe someone can give
relevant references).

On Mon, Dec 21, 2009 at 11:00 PM, Ghosh SUDDHASATTWA
<ssghosh at igcar.gov.in> wrote:
> Dear Wien2k users
> [SuddhasattwaGhosh]
>
> In case the crystal structure of solid solution A0.6B0.4 is available,
where
> A and B both occupy equivalent positions, is it possible to generate the
> structure using StructGen in Wien2k.
> How can mixed character of lattice points be handled in Wien2k?
>
> Suddhasattwa Ghosh
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.
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