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smeagol_usage [2012/05/02 12:16] prokop |
smeagol_usage [2012/05/02 12:35] prokop |
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+ | 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 | ||
+ | |||
+ | {{: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 | ||
+ | }} |