sample_hamiltonian
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sample_hamiltonian [2009/11/26 10:36] vroz |
sample_hamiltonian [2009/12/14 22:34] jelen |
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| - | ===== Sample Hamiltonian (Atomo_i, struc.inp files) ===== | + | ==== 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 \\ | + | 1 ! 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 | ||
sample_hamiltonian.txt · Last modified: 2011/02/18 13:13 (external edit)
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