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sample_hamiltonian [2009/11/26 10:36]
vroz
sample_hamiltonian [2011/02/18 13:13]
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-===== Sample Hamiltonian (Atomo_i, struc.inp files) ===== 
- 
-Once we have the “CHARGES” we can produce the "​Atomo_i"​ files by the 
-FIREBALL. “CHARGES” file has to be at the same directory when you are running 
-the FIREBALL. To the “fireball.in” we will write: 
- 
-__&​OPTION__ part 
- 
-‐ nstepf = 1 \\ 
-‐ ifixcharge = 1 \\ 
- 
-__&​OUTPUT__ part 
- 
-‐ iwrtatom = 1 
- 
-Than you obtained “Atomo_i” files and the “struc.inp” file, which should be 
-modified to work properly when you run the STM simulation. How to do that: 
-The “struc.inp” file contains some information about the sample: 
- 
-1                                 ​!number. of atoms in unit cell \\ 
-1                                 ​!initial and final atom which is contributing to the tunneling current \\ 
-12                                ! number maximum of neighbours \\ 
-//!! you have to modify this upper part// 
- 
-0.000000 0.000000 0.000000 1      ! coordinates and type of each atom \\ 
-. \\ 
-. \\ 
-. \\ 
- 
-//!! Next part (up to the lattice vectors) must be added// \\ 
-4                                 ​!number of orbitals in each type of atom (in a row) \\ 
-2                                 ​!number of shells of each atom type (in a row) \\ 
-0 1                               !l of each shell type atom=1 (each atom type in a row) \\ 
-16                                !nkprl: no. of k's in one row (nk=nkprl2),​ =0 read a samplek.kpts file \\ 
-1 1                               ​!index_cell1,​ index_cell2 (ncell = (2*index_cell1+1)*(2*index_cell1+1) \\ 
- 
-0.866025 , 0.5 , 0.               ​!Horizontal lattice vector (x‐axis) \\ 
-0.866025 , ‐0.5 , 0.              !Horizontal lattice vector (y‐axis) \\ 
-//!! We have to delete the last row of Lattice vector// 
- 
-The fixing the "​nkprl"​ value to 0 and using the fireball k-points (with the 
-opposite to complete the Brouilloin) is strongly reccomended. 
-The "​index_cell1"​ and "​index_cell2"​ are relative to the number of cells we 
-need in each direction x and y to avoid the border problems. The product of them 
-gives us number of repetition unit which influence is involved to the 
-computation. 
- 
- \\ 
sample_hamiltonian.txt · Last modified: 2011/02/18 13:13 (external edit)