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Tutorial in PDF

(no much text explanatiobn included)

There is simple presentation of smeagol usage presented on Smeagol Workshop in Hungary smeagol_tutorial.pdf

Wiki Tutorial


Smeagol computation is split to 2 parts and 4 independent runs

  1. LEADs computation
    1. Fireball SCF (converge equlibrium density of LEADs)
    2. Export LEADs files
  2. SYSTEM computation
    1. Fireball SCF (converge equlibrium density of molecule with leads)
    2. Smeagol computation (Get current, conductivity, transmission spectra)

Currently there are 3 versions of smeagol implementation

  1. 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.
  2. 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.
  3. 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 computation

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
smeagol_usage.1322818964.txt.gz · Last modified: 2011/12/02 10:42 (external edit)