[Smeagol-discuss] (no subject)

[JOTHI komathi]

Respected Sir,

                      I am M.Jothi, working as a Research scholar under the
guidence of Dr. P. Kumaradhas, Periyar University, Salem- 11. Recently we
installed Smeagol in our laboratory successfully and also tried all the
examples provided by the Smeagol package. With the help of the example files
we also      trying to create *.fdf* file (input file) for our molecule that
consists of an single electrode attached at the both ends of the molecule
(Au-Molecule-Au). My doubt is regarding Lattice Constant and lattice vectors
of the molecules. As in the manual, I understand that Lattice constant is
nothing but scale (length) of my molecule plus 10% and lattice vectors is
also the scale along x,y,z direction. If it is not correct please give some
suggestion.



Thanks in advance
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