[Wien] more than one slab calculation

[shamik chakrabarti]

Dear Xavier,

                      Thank you very much for your suggestion. This will
definitely help us to do the required calculations.

2010/1/31 Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr>

>  shamik chakrabarti a écrit :
>
> Dear Wien2k users,
>
>                                    We can do surface calculation by
> creating one slab separated from the rest of the supercell. My question is
> can we create more than one slab in a single direction in Wien2k?
>
>
> YES
>
>
>  ....We need slab calculation in which few slabs remain separated along say
> z direction.
>
>
> This is the definition of a supercell calculation for slabs.  Lets consider
> a slab in the (a,b) plane. After creating this slab (slab width 4 angstrom)
> you simply need to change the c parameter (14 angstrom for instance) and
> recalculate the z-coordinates in order to include some vacuum (10 angstrom)
> between the slabs (given by the periodicity along c).
>
> Regards
>
> Xavier
>
>  Thank you in  advance...
>
> Shamik Chakrabarti
> Research Scholar
> IIT Kharagpur
> INDIA
>
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