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[Philippe Blaise <philippe.blaise@cea.fr>]

ha sa a écrit :
> Dear abinit users,
>
>  Does any one has an experience in fcc(111) surface 
> regarding construction of a supercell for this surface
> including some vacuum?
>
> If any one can help about the input variables rprim
> and xcart,it will be appreciated.
>
> Regards 
> Hanan
>
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>   
Something like this could work, based on the following non-primitive 
unit cell
rprim  0.5 -0.5  0.0
         0.5  0.0 -0.5
         1.0  1.0  1.0
and reduced coordinates
xred
  0.0  0.0  0.0
  2/3  2/3  1/3
  1/3  1/3  2/3

then you can add some atomic slabs and vacuum following the 111 direction,
by multiplying the last vector by an integer, for example :

#Definition of the unit cell
acell 3*7.4959606627     # Lattice parameters of bulk aluminum
rprim  0.5 -0.5  0.0
         0.5  0.0 -0.5
         3.0  3.0  3.0

#Definition of the atoms
typat 6*1
xcart
  3*0.0
  7.4959606627 2*0.0
  7.4959606627 2*3.74798033135
  3*7.4959606627
  14.9919213254 2*7.4959606627
  14.9919213254 2*11.24394099405

Hope that helps ; and don't hesitate to check my input (i did this 
calculations during night)
Bye,

 Phil.