Nanosurf Lab

This page describes how to calculate the density of states (DOS) using Fireball. 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:

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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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