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- | ==== Sample Hamiltonian (Atomo_i, struc.inp files) ==== | ||
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- | Once we have the “CHARGES” we can produce the "Atomo_i" files by the | ||
- | FIREBALL. “CHARGES” file has to be at the same directory when you are running | ||
- | the FIREBALL. To the “fireball.in” we will write: | ||
- | |||
- | __&OPTION__ part | ||
- | |||
- | ‐ nstepf = 1 \\ | ||
- | ‐ ifixcharge = 1 \\ | ||
- | |||
- | __&OUTPUT__ part | ||
- | |||
- | ‐ iwrtatom = 1 | ||
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- | Than you obtained “Atomo_i” files and the “struc.inp” file, which should be | ||
- | modified to work properly when you run the STM simulation. How to do that: | ||
- | The “struc.inp” file contains some information about the sample: | ||
- | |||
- | 1 !number. of atoms in unit cell \\ | ||
- | 1 45 !initial and final atom which is contributing to the tunneling current \\ | ||
- | 12 ! number maximum of neighbours \\ | ||
- | //!! you have to modify this upper part// | ||
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- | 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) | ||
- | 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 third one)// | ||
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- | The fixing the "nkprl" value to 0 and using the fireball k-points (with the | ||
- | opposite to complete the Brouilloin) is strongly reccomended. | ||
- | The "index_cell1" and "index_cell2" are relative to the number of cells we | ||
- | need in each direction x and y to avoid the border problems. The product of them | ||
- | gives us number of repetition unit which influence is involved to the | ||
- | computation. | ||
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- | \\ |