[Pw_forum] Slab calculation in pwscf

Guda Karthik karthik.guda at gmail.com
Fri Jul 23 21:20:20 CEST 2010


Hi all,
>


   I am trying to do some slab calculations using pw.x . I made a supercell
in the direction normal to the surface I am interested in, and made the
lattice vector much larger than the actual supercell length to avoid
interaction between two periodic images. Is this the way to do in pwscf? or
is there an option where one could do a non periodic calculation by
specifying the dimension and setting the k-points in the direction normal to
the surface to zero (this information I could not find in the manual)?
Please reply.

regards,
Karthik
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