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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 · Last modified: 2011/02/18 13:13 (external edit)
 
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