the_files

# Differences

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 the_files [2009/11/26 14:45]vroz the_files [2011/02/18 13:13] Line 1: Line 1: - \\ - - ==== Files we will need ==== - - 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: - - 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) - - Let's have a look on them. - - \\ - - === Atomo_i === - - 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). - - \\ - - === options.inp === - - Inside this file we have the properties settings of the scanning. \\ - The file contains: - - -2.0000 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) \\ - - Now the initial energy starts from the exact value, and the energy range are the exact voltage. - - **TIPOSCAN** can take three different values: \\ - • 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. \\ - - **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). \\ - - **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. \\ - - **IDENOMIN** cat take three different values again: \\ - • 0: means that you do the calculation without multiple scattering effect involved (faster). ​ - - \\ - - === 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 (tip and sample properties, hoppings) - -
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