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i._the_geometry_and_the_files [2011/02/18 13:13] (current)
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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 “” file:
 +__&​OPTION__ part
 +‐ basisfile = <​filename>​ \\
 +‐ lvsfile = <​filename>​ \\
 +‐ kptpreference = <​filename>​ \\
 +‐ nstepf = 1 \\
 +Than you have the “CHARGES” of both the systems tip and sample
 + \\
 +==== The files we need ====
 +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_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.
i._the_geometry_and_the_files.txt · Last modified: 2011/02/18 13:13 (external edit)