Supercell Generator Online Notes

Supercell Generator ( gziped source file) is a portable code written in Fortran 77 that generates supercells. It reads an input file called dat.scg with the following possible entries. The following lines contain an example dat.scg file which generates a 3x3x3 fcc silicon supercell. The origin of axis is the geometrical centre of the supercell. Note that in this case we chose a0 in atomic units.

%
% dat.scg input file
%
begin{data}

begin{lattice}
a0{10.266666666}
vec{0.5 0.5 0.0}
vec{0.5 0.0 0.5}
vec{0.0 0.5 0.5}
end{lattice}

scale{3 3 3}
cutoff{0.7}
origin{centre}

begin{structure}
1   0.0   0.0   0.0
1   0.25  0.25  0.25
end{structure}

end{data}

email: coutinho@excc.ex.ac.uk
Homepage: http://newton.ex.ac.uk/people/coutinho/
José Pedro Coutinho

School of Physics
University of Exeter
Stocker Road
EX4 4QL
Exeter
United Kingdom