[Wien] more than one slab calculation

[Rocquefelte]

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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