[Pw_forum] Slab calculation in pwscf

[mohnish pandey]

Dear Karthik,
                     To my knowledge most of the DFT codes use *periodic
boundary condition*, the same case is with PWSCF. For supercell calculation
you have to take the size of the supercell large enough so that there is no
interaction between slabs. And will be glad if you mention your affiliation
so that we can know whom are interacting with.

On Sat, Jul 24, 2010 at 12:50 AM, Guda Karthik <karthik.guda at gmail.com>wrote:

>
>
> 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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>


-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
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