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

[Giovanni La Penna]

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)

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