Dear Siesta users,
I really really need your help on making the correct supercell.
I am simulating first diameter wire. The supercell I have made is as follows:
LatticeConstant 6.49985 Ang # it is equal to double the cell parameter in
the bulk#
%block latticevectors
5.0000000 0.0000000 0.000000
-2.5000000 4.3301270 0.000000 #hexagonal lattice X 5#
0.000000 0.0000000 0.800570
%endblock latticevectors
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.06666666 0.01111111 0.000000 1
0.01111111 0.06666666 0.500000 1
0.06666666 0.13333333 0.000000 1
0.13333333 0.16666666 0.500000 1
0.16666666 0.13333333 0.000000 1
0.13333333 0.06666666 0.500000 1
0.06666666 0.01111111 0.625000 2
0.01111111 0.06666666 0.125000 2
0.06666666 0.13333333 0.625000 2
0.13333333 0.16666666 0.125000 2
0.16666666 0.13333333 0.625000 2
0.13333333 0.06666666 0.125000 2
%endblock AtomicCoordinatesAndAtomicSpecies
Although the number of atoms in the supercell is 12 but in the output file I
have 48 atoms.
Please let me know how I can make the correct supercell for this wire and the
ones with higher diameters.
Regards,
Sara
