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hi
I am new transiesta user.I want to simulate semi infinite electrode to
calculate transport properties of molecular wire.for simulating electrode, I
want to use Au(111) surface. many articles, use equilateral triangle to
simulate.
can I set triangle(111) in x-y surface for example,
it means I set atomic coordinates and lattice vector of Au (111) like this:
LatticeConstant 4.07 Ang
%block LatticeVectors
5.000 0.000 0.000
0.000 5.000 0.000
0.000 0.000 30.000
%endblock LatticeVectors
NumberOfAtoms 3
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
-1.4 -0.79 0.000 1
1.4 -0.79 0.000 1
0.000 1.6 0.000 1
%endblock AtomicCoordinatesAndAtomicSpecies
thanks a lot for your attention
it is necessary for me
