the_geometry_and_the_files
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the_geometry_and_the_files [2009/11/26 14:47] vroz |
the_geometry_and_the_files [2011/02/18 13:13] (current) |
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| ==== 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 |
| - | (separately). We can use the Jmol to view the “*.xyz” file. Tip should have tip | + | (separately). We can use the Jmol to view the //*.xyz// file. Tip should have tip |
| - | apex at 0.0 0.0 xy position. | + | apex at //0.0 0.0// xy-position. |
| - | We have even to prepare the “Fdata” of given properties of elements of tip | + | We have even to prepare the **//Fdata//** of given properties of elements of tip |
| and sample we will use. | and sample we will use. | ||
| For followings we should run the fireball to relax these structures. If you | 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: | + | are using new //FIREBALL// input format, set up followings at the **//fireball.in//** file: |
| - | __&OPTION__ part | + | &OPTION |
| + | basisfile = <filename> | ||
| + | lvsfile = <filename> | ||
| + | kptpreference = <filename> | ||
| + | nstepf = 1 | ||
| - | ‐ basisfile = <filename> \\ | + | Than you have the **//CHARGES//** of both the systems tip and sample |
| - | ‐ lvsfile = <filename> \\ | + | |
| - | ‐ kptpreference = <filename> \\ | + | |
| - | ‐ nstepf = 1 \\ | + | |
| - | Than you have the “CHARGES” of both the systems tip and sample | ||
| - | \\ | ||
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| We need several files before we can simulate the STM scanning for both | 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 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 | + | **//tip_sample_i_j.inp//** (or **//interaction_i_j.dat//**), **//tip_e_str.inp//** and **//tip_g_str.inp//** with |
| the densities and geometry of the tip respectively. | the densities and geometry of the tip respectively. | ||
the_geometry_and_the_files.1259243222.txt.gz · Last modified: 2011/02/18 13:14 (external edit)
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