# Nanosurf Lab

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calculate_densty_of_states_dos

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 calculate_densty_of_states_dos [2011/02/18 13:13] calculate_densty_of_states_dos [2011/02/18 13:13] (current) 2010/09/02 11:10 cegonzal created Line 1: Line 1: + 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 + + ---- +