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calculate_densty_of_states_dos [2011/02/18 13:13] (current)
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 +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:
 +
 +----
 +
 +''​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
 +
 +----
 +
  
calculate_densty_of_states_dos.txt ยท Last modified: 2011/02/18 13:13 (external edit)