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] |
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| - | This page describes how to generate, using Fireball, the tip_e_str.inp with the retarded and advanced green functions and the density of states (DOS) for the STM program . | ||
| - | First, we need to obtain SCF-solution for particular geometry. Once we have it, we need to switch on these options: | ||
| - | |||
| - | ifixcharge = 1 | ||
| - | iwrtdos = 1 | ||
| - | |||
| - | Simulation parameters are defined in two additional files: | ||
| - | |||
| - | ---- | ||
| - | |||
| - | ''dos.optional'' | ||
| - | This file defines basic parameters of the DOS calculation. | ||
| - | |||
| - | 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) | ||
| - | -10.749617402457092 0.10 ! first energy (initial absolute energy (fireball's value is the Fermi Level) and energy step | ||
| - | 0 ! 1/0 yes/no write the tip_e_str.inp file for the DOS | ||
| - | -4.00 4.00 ! 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 | ||
| - | |||
| - | ---- | ||
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generation_of_tip_e_str.inp_files_for_stm_simulation.txt ยท Last modified: 2011/02/18 13:13 (external edit)
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