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:
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