smeagol_usage
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smeagol_usage [2011/12/02 10:43] prokop |
smeagol_usage [2012/11/30 15:21] |
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| - | ====== Tutorial in PDF ====== | ||
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| - | (no much text explanatiobn included) | ||
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| - | There is simple presentation of smeagol usage presented on Smeagol Workshop in Hungary | ||
| - | {{:smeagol:smeagol_tutorial.pdf|}} | ||
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| - | ====== Wiki Tutorial ====== | ||
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| - | ===== Intro ===== | ||
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| - | Smeagol computation is split to 2 parts and 4 independent runs | ||
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| - | - LEADs computation | ||
| - | - Fireball SCF (converge equlibrium density of LEADs) | ||
| - | - Export LEADs files | ||
| - | - SYSTEM computation | ||
| - | - Fireball SCF (converge equlibrium density of molecule with leads) | ||
| - | - Smeagol computation (Get current, conductivity, transmission spectra) | ||
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| - | 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 | ||
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| - | As simplest example I will show computation of hydrogen molecule in between hydrogen leads | ||
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| - | ===== LEADS computation ===== | ||
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| - | Leads geometry is this | ||
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| - | <file answer.bas> | ||
| - | 6 | ||
| - | 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 | ||
| - | </file> | ||
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smeagol_usage.txt ยท Last modified: 2012/11/30 15:21 (external edit)
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