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the_geometry_and_the_files [2009/11/26 14:47]
vroz
the_geometry_and_the_files [2009/12/07 16:21]
jelen
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 ==== The geometry ==== ==== The geometry ====
  
-First of all we need the *.bas” file of the tip and sample geometry +First of all we need the //*.bas// file of the tip and sample geometry 
-(separately). We can use the Jmol to view the *.xyz” file. Tip should have tip +(separately). We can use the Jmol to view the //*.xyz// file. Tip should have tip 
-apex at 0.0 0.0 xy position. +apex at //0.0 0.0// xy-position. 
-We have even to prepare the Fdata” of given properties of elements of tip+We have even to prepare the **//Fdata//** of given properties of elements of tip
 and sample we will use. and sample we will use.
 For followings we should run the fireball to relax these structures. If you For followings we should run the fireball to relax these structures. If you
-are using new FIREBALL input format, set up followings at the fireball.in” file:+are using new //FIREBALL// input format, set up followings at the **//fireball.in//** file:
  
-__&OPTION__ part+  ​&OPTION 
 +  basisfile = <​filename>​ 
 +  lvsfile = <​filename>​  
 +  kptpreference = <​filename>​ 
 +  nstepf = 1
  
-‐ basisfile = <​filename>​ \\ +Than you have the **//​CHARGES//​** of both the systems tip and sample
-‐ lvsfile = <​filename>​ \\ +
-‐ kptpreference = <​filename>​ \\ +
-‐ nstepf = 1 \\+
  
-Than you have the “CHARGES” of both the systems tip and sample 
  
- \\ 
  
  
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 We need several files before we can simulate the STM scanning for both We need several files before we can simulate the STM scanning for both
 tip and sample. For sample it is “Atomo_i” with Hamiltonian of the surface and "​struc.inp"​ file with the structure informatioon,​ hopping file tip and sample. For sample it is “Atomo_i” with Hamiltonian of the surface and "​struc.inp"​ file with the structure informatioon,​ hopping file
-tip_sample_i_j.inp” (interaction_i_j.dat), tip_e_str.inp” and tip_g_str.inp” with+**//tip_sample_i_j.inp//** (or **//interaction_i_j.dat//**), **//tip_e_str.inp//** and **//tip_g_str.inp//** with
 the densities and geometry of the tip respectively. the densities and geometry of the tip respectively.
the_geometry_and_the_files.txt · Last modified: 2011/02/18 13:13 (external edit)