the_tip_structure
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the_tip_structure [2009/11/26 10:40] vroz |
the_tip_structure [2009/11/26 11:06] vroz |
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| - | ==== The tip_g_str.inp file === | + | ==== The tip_e_str.inp file ==== |
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| + | The "tip_e_str.inp" file contains informations about the density of states of the tip. Than we need to run the **FIREBALL** code with the following settings of "fireball.in" file: | ||
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| + | ==== The tip_g_str.inp file ==== | ||
| 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 | ||
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| apex atom at first position. The file could looks like this: \\ | apex atom at first position. The file could looks like this: \\ | ||
| - | 1 5 ! natoms_tip_contributing, natoms_tip \\ | + | 1 5 ! natoms_tip_contributing, natoms_tip |
| - | 0.000000 0.000000 0.400000 1 9 ! x, y, z, atomic type, # of orbitals \\ | + | 0.000000 0.000000 0.400000 1 9 ! x, y, z, atomic type, # of orbitals |
| 1.590800 1.590800 1.590800 1 9 ! x, y, z, atomic type, # of orbitals \\ | 1.590800 1.590800 1.590800 1 9 ! x, y, z, atomic type, # of orbitals \\ | ||
| 1.590800 ‐1.59080 1.59080 1 9 ! x, y, z, atomic type, # of orbitals \\ | 1.590800 ‐1.59080 1.59080 1 9 ! x, y, z, atomic type, # of orbitals \\ | ||
the_tip_structure.txt · Last modified: 2011/02/18 13:13 (external edit)
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