\\ ==== 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: &OPTION basisfile = lvsfile = kptpreference = 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" file with the structure informatioon, hopping file **//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.