the_files
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| - | ==== Files we will need ==== | ||
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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: | ||
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| - | Atomo_i \\ | ||
| - | options.inp \\ | ||
| - | scan.inp \\ | ||
| - | struc.inp \\ | ||
| - | samplek.kpts \\ | ||
| - | tip_e_str.inp \\ | ||
| - | tip_g_str.inp \\ | ||
| - | tip_sample_i_j.inp (interaction_i_j.dat) | ||
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| - | Let's have a look on them. | ||
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| - | === Atomo_i === | ||
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| - | 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). | ||
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| - | === samplek.kpts === | ||
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| - | The file contains the k-points which will be used for calculations (for the sampling of the k-space). The format is as following: | ||
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| - | 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.// | ||
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| - | === | ||
| - | === Level 4 Headline === | ||
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the_files.txt ยท Last modified: 2011/02/18 13:13 (external edit)
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