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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 | ||
+ | |||
+ | ---- | ||
+ | |||