sample_hamiltonian
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sample_hamiltonian [2009/11/30 13:52] jelen |
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: | ||
| - | 1 !number. of atoms in unit cell \\ | + | 50 ! number. of atoms in unit cell |
| - | 1 45 !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 |
| - | + | . | |
| - | 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) | |
| - | //!! Next part (up to the lattice vectors) must be added// \\ | + | 16 ! nkprl: no. of k's in one row (nk=nkprl2), =0 read a samplek.kpts file |
| - | 4 !number of orbitals in each type of atom (in a row) | + | 1 1 ! index_cell1, index_cell2 (ncell = (2*index_cell1+1)*(2*index_cell1+1)) |
| - | 2 !number of shells of each atom type (in a row) | + | 0.866025 , 0.5 , 0. ! Horizontal lattice vector (x‐axis) |
| - | 0 1 !l of each shell type atom=1 (each atom type in a row) | + | 0.866025 , ‐0.5 , 0. ! Horizontal lattice vector (y‐axis) |
| - | 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 third one)// | //!! We have to delete the last row of Lattice vector (the third one)// | ||
sample_hamiltonian.1259585578.txt.gz · Last modified: 2011/02/18 13:14 (external edit)
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