User Tools

Site Tools


the_files

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

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