[Wien] Slab calculation for FeS2

[Laurence Marks]

While I could answer all your questions, this will not teach you how
to work this out yourself. Hence, all that I think is appropriate is
some clues:

2011/7/2 alpa dashora <dashoralpa at gmail.com>:
> Dear Wien2k Users,
>

>
> How the thickness of slab will be decided?

You need the slab to be thick enough for the surface to be adequately
converged. This means that you have to test different slab
thicknesses. This is well documented in the literature and on the web,
although some of the methods are overkill.

> How many layers will be considered in the present structure file?

Use a viewer, Xcrygen or similar

> How many layers will be sufficient to perform the calculation?

See above

> Substitution of other atom (say Si) at Atom No. 11 and 14 can be considered
> as substrate for the slab?

Why should this be right?

>
> Thanking you,
>
>  --
>
> Alpa Dashora
>
>
>
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>



-- 
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/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi