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 \\ | ||
| - | samplek.kpts \\ | ||
| - | struc.inp \\ | ||
| - | 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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| - | === options.inp === | ||
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| - | Inside this file we have the properties settings of the scanning. \\ | ||
| - | The file contains: | ||
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| - | -2.00 2.00 16 0.10 ! E00 (E initial), ERANGE, NEE (n steps), EIMAG (η) | ||
| - | 0 ! idos(=1 only DOS, =0 STM calculation, =2 Both) | ||
| - | 1 ! TIPOSCAN=(0-scan z,1-scan xy z-const,2-scan constant current) | ||
| - | 0 ! ICUTT=1 only a xy line | ||
| - | 2 ! MODOSCAN(0=tip orbitals,1=sample orbitals,2=both) | ||
| - | 0 ! idenomin(1 with denominators) | ||
| - | 0 ! ists (=1 compute the STS curve) | ||
| - | 0 ! icoupling (=0 old stuff =1 new with fireball format) | ||
| - | 1000000 ! energy window for STM (typically 0.4) | ||
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| - | Now the initial energy starts from the exact value, and the energy range are the exact voltage. | ||
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| - | **TIPOSCAN** can take three different values: | ||
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| - | • 0 if you want to do a scan in a xy constant height changing the z. \\ | ||
| - | • 1 if you want to do the xy scan in constant height. \\ | ||
| - | • 2 if you want to do the xy scan in constant current. \\ | ||
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| - | **ICUTT** can take two values: \\ | ||
| - | • 0 if you want to do a complete xy scan. \\ | ||
| - | • 1 if you only want the line: (XMIN-XMAX,YMIN-YMAX). \\ | ||
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| - | **MODO_SCAN** can take three different character values. \\ | ||
| - | • Tip: means that you do the trace with tip orbitals. \\ | ||
| - | • Sam: means that you do the trace with sample orbitals. \\ | ||
| - | • Two: means that you do both calculations. \\ | ||
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| - | **IDENOMIN** cat take three different values again: \\ | ||
| - | • 0: means that you do the calculation without multiple scattering effect involved (faster). | ||
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| - | === scan.inp === | ||
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| - | At this file there is information about the scanning. The distances are in Angstroms. | ||
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| - | 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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| - | === 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 | ||
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| - | //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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| - | === struc.inp, tip_e_str.inp, tip_g_str.inp, tip_sample_i_j.inp (interaction_i_j.dat) === | ||
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| - | 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]]) | ||
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the_files.txt · Last modified: 2011/02/18 13:13 (external edit)
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