the_files

# Differences

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

 the_files [2009/11/26 14:50]vroz the_files [2011/02/18 13:13] (current) Both sides previous revision Previous revision 2009/12/14 22:30 jelen 2009/11/26 14:50 vroz 2009/11/26 14:49 vroz 2009/11/26 14:48 vroz 2009/11/26 14:45 vroz 2009/11/26 14:35 vroz 2009/11/26 14:14 vroz 2009/11/26 14:14 vroz 2009/11/26 14:05 vroz created Next revision Previous revision 2009/12/14 22:30 jelen 2009/11/26 14:50 vroz 2009/11/26 14:49 vroz 2009/11/26 14:48 vroz 2009/11/26 14:45 vroz 2009/11/26 14:35 vroz 2009/11/26 14:14 vroz 2009/11/26 14:14 vroz 2009/11/26 14:05 vroz created Line 29: Line 29: The file contains: The file contains: - -2.0000 2.00 16 0.10 ! E00 (E initial), ERANGE, NEE (n steps), EIMAG (η) \\ + ​-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) \\ + 0                       ​! idos(=1 only DOS, =0 STM calculation,​ =2 Both) - 1 ! TIPOSCAN=(0-scan z,1-scan xy z-const,​2-scan constant current) ​\\ + 1                       ​! TIPOSCAN=(0-scan z,1-scan xy z-const,​2-scan constant current) - 0 ! ICUTT=1 only a xy line \\ + 0                       ​! ICUTT=1 only a xy line - 2 ! MODOSCAN(0=tip orbitals,​1=sample orbitals,​2=both) ​\\ + 2                       ​! MODOSCAN(0=tip orbitals,​1=sample orbitals,​2=both) - 0 ! idenomin(1 with denominators) ​\\ + 0                       ​! idenomin(1 with denominators) - 0 ! ists (=1 compute the STS curve) ​\\ + 0                       ​! ists (=1 compute the STS curve) - 0 ! icoupling (=0 old stuff =1 new with fireball format) ​\\ + 0                       ​! icoupling (=0 old stuff =1 new with fireball format) - 1000000 ! energy window for STM (typically 0.4) \\ + 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. Now the initial energy starts from the exact value, and the energy range are the exact voltage. - **TIPOSCAN** can take three different values: ​\\ + **TIPOSCAN** can take three different values: ​ • 0 if you want to do a scan in a xy constant height changing the z. \\ • 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. \\ • 1 if you want to do the xy scan in constant height. \\ Line 64: Line 65: At this file there is information about the scanning. The distances are in Angstroms. 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) \\ + ​2.500                          ! TIPHEIGHT initial (zmax of the surface atoms+ztip apex) - -0.866025 , 0.866025 , 18 ! xmin,​xmax,​nscanx ​\\ + -0.866025 , 0.866025 , 18      ! xmin,​xmax,​nscanx - 0.000000 , 0.000000 , 18 ! ymin,​ymax,​nscany ​\\ + 0.000000 , 0.000000 , 18       ​! ymin,​ymax,​nscany - 1 ! maximum number of iterations ​\\ + 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) + 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) Line 77: Line 78: 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.//