[Smeagol-discuss] Smeagol examples

[Ivan Rungger]

Hello,

   since different smeagol users have asked me to provide some simple
example systems with which to check whether the output of the code they
compiled is correct, here I post a tar archive with 3 different test
systems:

1)Au_wire_1kp: A gold wire with 8 gold atoms
2)Au_wire_1kp: A gold wire with 8 gold atoms, 4 k-points are used in the
plane perpendicular to the transport. There is no need to use k-points
for a wire, here I just added them for testing the k-points routines.
The results must be identical to the ones without k-points.
3)Au_Au3_Au: a gold cacitor with 3 gold atoms joining the two gold
surfaces. The conductance of this wire at the Fermi energy is about one.
Whereas the bias was applied in an artificial way in the first two
examples (which are modified versions of those provided with the smeagol
source code), this example represents a real physical system.

All the directories contain the necessary leads and scattering-region
input files, and also the used Au pseudopotential. These systems are
intended for small tests, the aim is not to simulate real physical
systems (especially the gold wires are completely unphysical at finite
bias). All the calculations were run with the parallel version of the
code (I suggest using that one). In the output directory there is the
main output of the code. It contains the following files:
1)out: standard output
2)buffer.out
3).CHR file
4).TRC: transmission coefficient. There is also a rescaled *.TRC file
called *.TRC.rescaled, where the transmission has been divided by the
number of k-points,  the Fermi energy has been set to 0 and the units of
the energy axis are in eV.
5).CUR file for the current.

These output files can be used as reference to check the calculated results.

Cheers,

 Ivan


-- 
=================================================
Ivan Rungger,

School of Physics and CRANN,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-8968454  
Email: runggeri at tcd.ie
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