how_to_prepare_the_new_tip_and_sample_for_stm_simulations
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how_to_prepare_the_new_tip_and_sample_for_stm_simulations [2009/11/25 15:40] vroz |
how_to_prepare_the_new_tip_and_sample_for_stm_simulations [2011/02/18 13:13] (current) |
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| - | ==== I. The geometry ==== | + | ==== The geometry ==== |
| First of all we need the “*.bas” file of the tip and sample geometry | First of all we need the “*.bas” file of the tip and sample geometry | ||
| Line 23: | Line 23: | ||
| - | ==== II. The files we need ==== | + | ==== The files we need ==== |
| Line 108: | Line 108: | ||
| this script). | this script). | ||
| - | == I.II.I. The “run_hops.com” script: == | + | == II.II.I. The “run_hops.com” script: == |
| #!/bin/bash \\ | #!/bin/bash \\ | ||
| Line 136: | Line 136: | ||
| rm -f tip_sample_aux | rm -f tip_sample_aux | ||
| - | == I.II.II. The “README” file: == | + | == II.II.II. The “README” file: == |
| a short description how to generate hopping data \\ | a short description how to generate hopping data \\ | ||
| Line 227: | Line 227: | ||
| The last value is the cut‐off radius. | The last value is the cut‐off radius. | ||
| - | \\ | + | Here you can download : \\ |
| + | ========================. \\ | ||
| + | ="run_hops.com" script \\ | ||
| + | ="README" file \\ | ||
| + | ========================. | ||
| - | ==== II.III. tip_g_str.inp ==== | + | \\ |
| + | |||
| + | === II.III. tip_g_str.inp === | ||
| Last thing which we have to do is to write the “tip_g_str.inp” file. This file | Last thing which we have to do is to write the “tip_g_str.inp” file. This file | ||
| Line 245: | Line 251: | ||
| 0 1 2 ! l for each shell in atom type=1 \\ | 0 1 2 ! l for each shell in atom type=1 \\ | ||
| ‐2.0 4.0 81 ! energy initial, range and steps in dos file \\ | ‐2.0 4.0 81 ! energy initial, range and steps in dos file \\ | ||
| + | |||
| // But be carefull, the energy in the STM code is related to the Fermi level. When Fermi level is -2 eV from FIREBALL in the "tip_g_str.inp" in it's last line the first value has to be 0.0 (energy initial - Fermi level)// | // But be carefull, the energy in the STM code is related to the Fermi level. When Fermi level is -2 eV from FIREBALL in the "tip_g_str.inp" in it's last line the first value has to be 0.0 (energy initial - Fermi level)// | ||
how_to_prepare_the_new_tip_and_sample_for_stm_simulations.1259160048.txt.gz · Last modified: 2011/02/18 13:14 (external edit)
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