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sample_hamiltonian [2009/11/26 10:36]
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sample_hamiltonian [2011/02/18 13:13] (current)
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 The “struc.inp” file contains some information about the sample: The “struc.inp” file contains some information about the sample:
  
-                                !number. of atoms in unit cell \\ +  50                                 ! number. of atoms in unit cell  
-                                ​!initial and final atom which is contributing to the tunneling current ​\\ +  45                              ​! initial and final atom which is contributing to the tunneling current  
-12                                ! number maximum of neighbours ​\\ +  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  
 +  .  
 +  .  
 +  .  
 +  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)
  
-0.000000 0.000000 0.000000 1      ! coordinates and type of each atom \\ +//!! We have to delete the last row of Lattice vector ​(the third one)//
-. \\ +
-. \\ +
-. \\ +
- +
-//!! 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 The fixing the "​nkprl"​ value to 0 and using the fireball k-points (with the
sample_hamiltonian.1259228203.txt.gz · Last modified: 2011/02/18 13:14 (external edit)