sample_hamiltonian
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sample_hamiltonian [2009/12/14 22:33] 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 | ||
| . | . | ||
| . | . | ||
| . | . | ||
| - | |||
| - | //!! Next part (up to the lattice vectors) must be added// \\ | ||
| 4 ! number of orbitals in each type of atom (in a row) | 4 ! number of orbitals in each type of atom (in a row) | ||
| 2 ! number of shells of each atom type (in a row) | 2 ! number of shells of each atom type (in a row) | ||
sample_hamiltonian.1260826412.txt.gz · Last modified: 2011/02/18 13:14 (external edit)
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