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smeagol_usage [2011/12/02 11:38]
prokop 		smeagol_usage [2012/11/30 15:21]
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- 
-====== Tutorial in PDF ====== 
-  
- 
- 
-There is simple presentation of smeagol usage presented on Smeagol Workshop in Hungary 
- 
-{{:​smeagol:​smeagol_tutorial.pdf|}} 
- 
-(no much text explanatiobn included) 
- 
- 
-The input data files for this tutorial could be downloaded here 
- 
-{{:​smeagol:​smeagol_h2_tutorial.zip|}} 
- 
-====== Wiki Tutorial ====== 
- 
-===== Intro ===== 
- 
-Smeagol computation is split to 2 parts and 4 independent runs 
- 
-    - 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) 
- 
-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 computation ===== 
- 
-Let's use this lead geometry 
- 
-answer.bas 
-<​code>​ 
-  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 
-</​code>​ 
- 
-cel.lvs 
-<​code>​ 
-   ​20.000000000 ​    ​0.000000000 ​   0.000000000 
-    0.000000000 ​   20.000000000 ​   0.000000000 
-    0.000000000 ​    ​0.000000000 ​   6.000000000 
-</​code>​ 
- 
-because you have to converge density of lead is infinite system you should use good sampling in z-direction 
-(**NOTE:​** ​ Smeagol always expect current to flow in z-direction !!!) 
- 
-input.kpts 
-<​code>​ 
-  100 
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- ​0.0000000000 ​  ​0.0000000000 ​   0.4660029098 ​          ​0.0100000000 ​ 
- ​0.0000000000 ​  ​0.0000000000 ​   0.4764748853 ​          ​0.0100000000 ​ 
- ​0.0000000000 ​  ​0.0000000000 ​   0.4869468607 ​          ​0.0100000000 ​ 
- ​0.0000000000 ​  ​0.0000000000 ​   0.4974188362 ​          ​0.0100000000 ​ 
- ​0.0000000000 ​  ​0.0000000000 ​   0.5078908117 ​          ​0.0100000000 ​ 
- ​0.0000000000 ​  ​0.0000000000 ​   0.5183627872 ​          ​0.0100000000 ​ 
-</​code>​ 
- 
  
smeagol_usage.txt ยท Last modified: 2012/11/30 15:21 (external edit)

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