This is an old revision of the document!
Tutorial in PDF
(no much text explanatiobn included)
There is simple presentation of smeagol usage presented on Smeagol Workshop in Hungary
Smeagol computation is split to 2 parts and 4 independent runs
Fireball SCF (converge equlibrium density of LEADs)
Export LEADs files
Fireball SCF (converge equlibrium density of molecule with leads)
Smeagol computation (Get current, conductivity, transmission spectra)
Currently there are 3 versions of smeagol implementation
non-SCF smeagol - there you use equlibrium density from Fireball. It's much faster than nonequlibrium SCF-loop in smeagol. Currently this is the only version which looks to work fine.
SCF with Kohn-Sham grid - This should be almost identical to siesta implementation of smeagol. Currently it looks working in principle but there are problems with discontinuity on bonundary of leads.
McWeda smeagol - There is a problem with tranformation of overlap matrix, so consider it as non-working
As simplest example I will show computation of hydrogen molecule in between hydrogen leads
Leads geometry is this
1 3.000000 3.000000 1.000000
1 3.000000 3.000000 2.000000
1 3.000000 3.000000 3.000000
1 3.000000 3.000000 4.000000
1 3.000000 3.000000 5.000000
1 3.000000 3.000000 6.000000