[Pw_forum] honeycomb

[Aritz Leonardo]

Thank you for th reply Stefano, but are you really sure that it is ok?

I have drawn in xcrysden one monolayer and does not look good at all.

thank you again

El mié, 30-11-2005 a las 16:51 +0100, Stefano de Gironcoli escribió:
> Aritz Leonardo wrote:
> 
> >Hello all:
> >
> >I am trying to define a honeycomb structure (graphite) but I don't know
> >how.
> >
> >ibrav=?
> >  
> >
>   ibrav =4  (hexagonal lattice )
> 
> >which are the lattice vectors?
> >  
> >
>   celldm(1) = a
>   celldm(3) = c/a
> 
> >and atomic positions?
> >
> ATOMIC_POSITIONS crystal
> C 0.000000000 0.000000000000  0
> C 0.333333333 0.666666666666  0
> a second layer is placed at z_crystal = 0.5 but I don't know exactly the 
> relative shift wrt to the xy origin
> 
> 
> >
> >thanks
> >
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> 
> 
> 
> 
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