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the_files [2009/11/26 14:35] vroz |
the_files [2009/11/26 14:50] vroz |
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options.inp \\ | options.inp \\ | ||
scan.inp \\ | scan.inp \\ | ||
- | struc.inp \\ | ||
samplek.kpts \\ | samplek.kpts \\ | ||
+ | struc.inp \\ | ||
tip_e_str.inp \\ | tip_e_str.inp \\ | ||
tip_g_str.inp \\ | tip_g_str.inp \\ | ||
Line 22: | Line 22: | ||
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). | 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). | ||
- | \\ | ||
- | |||
- | === samplek.kpts === | ||
- | |||
- | 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.// | ||
- | |||
- | \\ | ||
- | |||
- | === scan.inp === | ||
- | |||
- | At this file there is information about the scanning. The distances are in Angstroms. | ||
- | |||
- | 2.500 ! TIPHEIGHT initial (zmax of the surface atoms+ztip apex) \\ | ||
- | -0.866025 , 0.866025 , 18 ! xmin,xmax,nscanx \\ | ||
- | 0.000000 , 0.000000 , 18 ! ymin,ymax,nscany \\ | ||
- | 1 ! maximum number of iterations \\ | ||
- | 3 3 ! ncellx, ncelly (number of cells for writing: x means in the direction of the 1st vector, and y means in the direction of the 2nd) | ||
- | |||
\\ | \\ | ||
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**IDENOMIN** cat take three different values again: \\ | **IDENOMIN** cat take three different values again: \\ | ||
• 0: means that you do the calculation without multiple scattering effect involved (faster). | • 0: means that you do the calculation without multiple scattering effect involved (faster). | ||
- | === Level 4 Headline === | ||
+ | \\ | ||
+ | |||
+ | === scan.inp === | ||
+ | |||
+ | At this file there is information about the scanning. The distances are in Angstroms. | ||
+ | |||
+ | 2.500 ! TIPHEIGHT initial (zmax of the surface atoms+ztip apex) \\ | ||
+ | -0.866025 , 0.866025 , 18 ! xmin,xmax,nscanx \\ | ||
+ | 0.000000 , 0.000000 , 18 ! ymin,ymax,nscany \\ | ||
+ | 1 ! maximum number of iterations \\ | ||
+ | 3 3 ! ncellx, ncelly (number of cells for writing: x means in the direction of the 1st vector, and y means in the direction of the 2nd) | ||
+ | |||
+ | |||
+ | \\ | ||
+ | |||
+ | === samplek.kpts === | ||
+ | |||
+ | 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.// | ||
+ | |||
+ | \\ | ||
+ | |||
+ | === struc.inp, tip_e_str.inp, tip_g_str.inp, tip_sample_i_j.inp (interaction_i_j.dat) === | ||
+ | |||
+ | These files are necessary for calculation (and their presence in the directory), but the form of them is noted in the parts above (the [[Sample Hamiltonian]], [[The tip structure]], [[The hoppings]]) | ||