[xcrysden] simple question about building supercells

[Tone Kokalj]

On Fri, 2012-03-16 at 17:51 -0300, Elie Albert Moujaes wrote:
> Dear XCrySDen users,
> 
> I was wondering if XCrySDen can build supercells ,if the atoms per unit cell of 
> the system  and lattice vectors are given. If not , any program you know of that 
> can create supercells and display the atomic positions in the supercell.. (I 
> want to build a supercell for monolayer and bilayer graphene).

XCrySDen can build simple {N}x{M}x{K} type of supercells.
To correctly extract the atoms within the supercell do the following:

1. generate the supercell via menu: Modify-->Number of units drawn

2. change unit of repetition to translational asymmetric unit via menu
Display-->Unit of repetition ...-->Translation asymmetric unit

3, save the XSF file via: File-->Save XSF structure

Then in the so generated file the atoms within the supercell are printed
in the "ATOMS" section.

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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