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For succesful simulation of STM, we will need (except the STM code) several files. First of all we'll need the right “Fdata” directory (or the link) at our computation directory. Even this files, we will use:
Let's have a look on them.
This files contains information about Hamiltonian of each atom of the elementary cell of the sample. Their number is the same like the number of atoms in “*.bas” file (which is not necessary here).
The file contains the k-points which will be used for calculations (for the sampling of the k-space). The format is as following:
2 !number of k-points
1.123456 0.500000 0.000000 0.5 !x,y,z coordinate of the k-point and the statistical weight of this k-point
1.123456 -0.500000 0.000000 0.5
The important thing is, the k-points must be symmetric, it is not possible to use just 1/2 of symmetric points.