the_geometry_and_the_files
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| - | ==== The geometry ==== | ||
| - | First of all we need the “*.bas” file of the tip and sample geometry | ||
| - | (separately). We can use the Jmol to view the “*.xyz” file. Tip should have tip | ||
| - | apex at 0.0 0.0 xy position. | ||
| - | We have even to prepare the “Fdata” of given properties of elements of tip | ||
| - | and sample we will use. | ||
| - | For followings we should run the fireball to relax these structures. If you | ||
| - | are using new FIREBALL input format, set up followings at the “fireball.in” file: | ||
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| - | &OPTION | ||
| - | basisfile = <filename> | ||
| - | lvsfile = <filename> | ||
| - | kptpreference = <filename> | ||
| - | nstepf = 1 | ||
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| - | Than you have the “CHARGES” of both the systems tip and sample | ||
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| - | ==== The files we need ==== | ||
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| - | We need several files before we can simulate the STM scanning for both | ||
| - | tip and sample. For sample it is “Atomo_i” with Hamiltonian of the surface and "struc.inp" file with the structure informatioon, hopping file | ||
| - | “tip_sample_i_j.inp” (“interaction_i_j.dat”), “tip_e_str.inp” and “tip_g_str.inp” with | ||
| - | the densities and geometry of the tip respectively. | ||
the_geometry_and_the_files.txt · Last modified: 2011/02/18 13:13 (external edit)
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