Differences

This shows you the differences between two versions of the page.

--- smeagol_usage [2012/05/02 12:16]
prokop
+++ smeagol_usage [2012/05/02 12:36]
prokop
@@ Line 481: / Line 481: @@
 </code>
+We recommand you to follow the script order line by line, watching on the description of manual succesive executing of each steps which is described in H-chain tutorial section above.
+We also recommand you to examine imput files like
+<code>
+Au100-LEADS-1k/fireball.in-scf
+Au100-LEADS-1k/fireball.in-leads
+Au100-LEADS-1k/answer.bas
+AuBTB-1k/fireball.in-scf
+AuBTB-1k/fireball.in-smeagol
+AuBTB-1k/smeagol.optional
+AuBTB-1k/answer.bas
+</code>
+which determine the computation.
+We provide this script as a template for furter modification for specific computations you are going to do.
+finally, after the computation is successfully finished, you should plot the outputfile with transmission coefficient
+AuBTB-1k/**smeagol.TRC**
+the plot for our basis set looks like this, but it can differ slightly with basiset
+ Transmussion coefficient for Dithiobenzene between gold 100 electrodes with 1 k-point. Basis used was
+H_s3.8  C_s4.0_p4.5_d5.40 S_s4.2_p4.7_d5.5 Au_s5.0_p5.6_d4.7
+{{:smeagol:au-dtb-trcoef.png| Transmussion coefficient for Dithiobenzene between gold 100 electrodes with 1 k-point. Basis used was
+H_s3.8  C_s4.0_p4.5_d5.40 S_s4.2_p4.7_d5.5 Au_s5.0_p5.6_d4.7
+}}

Nanosurf Lab