[Pw_forum] Re : how to construct supercell for an fcc crystal compound

[mohnish pandey]

The best way is to sit for sometime and write your own code implementing
periodic boundary condition. Writing the code may enhance you understanding
of the periodicity in the crystal.

On Thu, Dec 15, 2011 at 3:51 PM, Giovanni La Penna <glapenna at iccom.cnr.it>wrote:

>
> In the past I used an utility of DL_POLY (a package widely used for
> simulations of empirical models of liquids, solids and partially
> ordered systems, membranes, liquid crystals, etc.):
>
> http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/
>
> The utility was genlat.f (hopefully still contained in
> the open-source distributed version DL_POLY_CLASSIC).
> Any reminiscence in the latgen subroutine of QE?
>
> I see latgen.f is still used.
> As for an application, see for instance:
> http://arxiv.org/abs/1108.3396
>
> However, I agree that if the things are not too complicated,
> the best is typing coordinates into an XYZ file, after
> a bit of manual drawing. Finally, watching at the result with
> some 3d-rendering graphic package.
>
>        Giovanni La Penna (Cnr-ICCOM)
>
> ============================================================
> Giovanni La Penna - National research council (Cnr)
> Institute for chemistry of organo-metallic compounds (Iccom)
> via Madonna del Piano 10,
> I-50019 Sesto Fiorentino, Firenze, Italy
> tel.: +39 055 522-5264, fax: +39 055 522-5203
> e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna
> skype: giovannilapenna
> ============================================================
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111215/02b570af/attachment.html>