smeagol_usage
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision | ||
|
smeagol_usage [2012/05/02 12:35] prokop |
smeagol_usage [2012/11/30 15:21] (current) |
||
|---|---|---|---|
| Line 384: | Line 384: | ||
| After finishing H-chain tutorial (wich computational time ~20 second is short enought for learning purpose ), you can approach to much more computationaly demanding task of computation of transmission coefficient for molecule between gold electrodes. The computationl time of this example would be arround 1 day, but can by shotened by setting shorter and less densly sampled energy region in smeagol optional by | After finishing H-chain tutorial (wich computational time ~20 second is short enought for learning purpose ), you can approach to much more computationaly demanding task of computation of transmission coefficient for molecule between gold electrodes. The computationl time of this example would be arround 1 day, but can by shotened by setting shorter and less densly sampled energy region in smeagol optional by | ||
| - | </code> | + | <code> |
| 1000 NeneT | 1000 NeneT | ||
| -20.0 TEnergI | -20.0 TEnergI | ||
| Line 398: | Line 398: | ||
| If you are going to run it interactively outside the PBS front system, remove the line | If you are going to run it interactively outside the PBS front system, remove the line | ||
| - | </code> | + | <code> |
| cd $PBS_O_WORKDIR | cd $PBS_O_WORKDIR | ||
| </code> | </code> | ||
| Line 503: | Line 503: | ||
| the plot for our basis set looks like this, but it can differ slightly with basiset | 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 | {{: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 | 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_usage.1335954917.txt.gz ยท Last modified: 2012/05/02 12:35 (external edit)
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
