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--- smeagol_usage [2012/05/02 12:25]
prokop
+++ smeagol_usage [2012/05/02 12:36]
prokop
@@ Line 484: / Line 484: @@
 We also recommand you to examine imput files like
+<code>
 Au100-LEADS-1k/fireball.in-scf
 Au100-LEADS-1k/fireball.in-leads
@@ Line 491: / Line 492: @@
 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