generation_of_tip_e_str.inp_files_for_stm_simulation
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generation_of_tip_e_str.inp_files_for_stm_simulation [2010/09/02 11:14] cegonzal created |
generation_of_tip_e_str.inp_files_for_stm_simulation [2011/02/18 13:13] (current) |
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| 1.00000 ! ratio of lattice (for fractional coordinates, if xyz are in Angstroms maintain 1.000) | 1.00000 ! ratio of lattice (for fractional coordinates, if xyz are in Angstroms maintain 1.000) | ||
| - | 1 60 ! natom_beg,natom_end (initial and final atom for the DOS calculation) 151 ! number of energies (number of energies in the DOS calcuation) | + | 1 5 ! natom_beg,natom_end (initial and final atom for the DOS calculation) |
| - | -10.749617402457092 0.10 ! first energy (initial absolute energy (fireball's value is the Fermi Level) and energy step | + | 401 ! number of energies (number of energies in the DOS calcuation) |
| - | 0 ! 1/0 yes/no write the tip_e_str.inp file for the DOS | + | -12.0 0.05 ! first energy (initial absolute energy (fireball's value is the Fermi Level) and energy step |
| - | -4.00 4.00 ! minimun and maximum energy limit for writing the green function in the tip_e_str.inp file | + | 1 ! 1/0 yes/no write the tip_e_str.inp file for the DOS |
| + | -4.01 4.01 ! minimun and maximum energy limit for writing the green function in the tip_e_str.inp file | ||
| 0.05 ! imaginary part for the green function in the DOS calculation | 0.05 ! imaginary part for the green function in the DOS calculation | ||
| ---- | ---- | ||
| + | One comment related with the minimum and maximum energy limits. Normally, we are interested in the range 2eV bellow and above the Fermi Level, but calculating a bigger range of DOS. These parameters give us the opportunity to do both things together: dos calculation and tip_e_str.inp fie generation. As an example we can consider a system with a FL=-2.0 eV and we want to generate the file from -2+FL to FL+2 doing the calculation of the complete DOS from -10 to +10 with an energy step of 0.05. The corresponding file is showed above. (Take a look to the minimum and maximum vales a little bit larger to avoid numerical bad effects). | ||
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generation_of_tip_e_str.inp_files_for_stm_simulation.txt · Last modified: 2011/02/18 13:13 (external edit)
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