the_hoppings
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the_hoppings [2009/11/26 10:45] vroz created |
the_hoppings [2014/07/08 13:21] prokop |
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| - | == The “run_hops.com” script: == | + | |
| + | ---- | ||
| + | |||
| + | === The “run_hops.com” script: === | ||
| #!/bin/bash \\ | #!/bin/bash \\ | ||
| Line 59: | Line 62: | ||
| \\ | \\ | ||
| - | == The “README” file: == | + | === The “README” file: === |
| a short description how to generate hopping data \\ | a short description how to generate hopping data \\ | ||
| Line 136: | Line 139: | ||
| expression used is: α=l1+l2+1, but sometimes it could be changed depending on | expression used is: α=l1+l2+1, but sometimes it could be changed depending on | ||
| the fix conditions. The "W" (6th) is related with the work function of the | the fix conditions. The "W" (6th) is related with the work function of the | ||
| - | materials in the hopping: | + | materials in the hopping (Hartree): |
| - | W = ((ω<sub>T</sub> + ω<sub>S</sub>) / 2)<sup>1/2</sup> | + | W = (ω<sub>T</sub> + ω<sub>S</sub>)<sup>1/2</sup> |
| where ω’s are the work function for | where ω’s are the work function for | ||
the_hoppings.txt · Last modified: 2014/07/08 13:35 (external edit)
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