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

[Giuseppe Mattioli]

If you like Cartesian coordinates in Angstrom units, then xcrysden makes the job... You can read 
your pw.x unit-cell output file, replicate the cell, and obtain an xsf file of the supercell, which 
may be easily rewritten as .xyz
HTH
Giuseppe Mattioli

On Thursday 15 December 2011 11:23:19 mohnish pandey wrote:
> 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
> > ============================================================
> >
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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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