the_files

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the_files [2009/11/26 14:14] vroz |
the_files [2011/02/18 13:13] (current) |
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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). | ||

+ | \\ | ||

+ | |||

+ | === options.inp === | ||

+ | |||

+ | Inside this file we have the properties settings of the scanning. \\ | ||

+ | The file contains: | ||

+ | |||

+ | -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) | ||

+ | |||

+ | 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) | ||

+ | |||

+ | |||

\\ | \\ | ||

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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: | 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 | + | 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 !x,y,z coordinate of the k-point and the statistical weight of this k-point |

- | 1.123456 -0.500000 0.000000 0.5 \\ | + | 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.// | //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) === |

- | === Level 4 Headline === | + | |

+ | 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]]) | ||

the_files.1259241277.txt.gz · Last modified: 2011/02/18 13:14 (external edit)