the_geometry_and_the_files
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the_geometry_and_the_files [2009/11/26 10:20] vroz created |
the_geometry_and_the_files [2009/12/07 16:00] jelen |
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| 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> | |
| - | ‐ basisfile = <filename> \\ | + | lvsfile = <filename> |
| - | ‐ lvsfile = <filename> \\ | + | kptpreference = <filename> |
| - | ‐ kptpreference = <filename> \\ | + | nstepf = 1 |
| - | ‐ nstepf = 1 \\ | + | |
| Than you have the “CHARGES” of both the systems tip and sample | Than you have the “CHARGES” of both the systems tip and sample | ||
| - | \\ | + | |
| Line 27: | Line 26: | ||
| 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 files" 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” (“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.txt · Last modified: 2011/02/18 13:13 (external edit)
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