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sample_hamiltonian [2009/11/26 10:35] vroz created |
sample_hamiltonian [2011/02/18 13:13] (current) |
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- | ===== Atomo_i, struc.inp ===== | + | ==== Sample Hamiltonian (Atomo_i, struc.inp files) ==== |
Once we have the “CHARGES” we can produce the "Atomo_i" files by the | Once we have the “CHARGES” we can produce the "Atomo_i" files by the | ||
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The “struc.inp” file contains some information about the sample: | The “struc.inp” file contains some information about the sample: | ||
- | 1 !number. of atoms in unit cell \\ | + | 50 ! number. of atoms in unit cell |
- | 1 !initial and final atom which is contributing to the tunneling current \\ | + | 1 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 |