dump_tb-hamiltonian_for_stm_simulation
This is an old revision of the document!
Let's assume we already obtained fully relaxed atomic and electronic structure of a desired system. To write down Hamiltonian into a file, we will run only one SCF cycle with fixed charges. In addition we need to switch on a flag iwrtatom in section &OUTPUT& in input file fireball in. To ensure this, the input file fireball.in should look like:
fireball.in:
&OPTION basisfile = answer.bas nstepf = 1 ifixcharge = 1 &END &OUTPUT iwrtatom = 1 &END
Once the iwratom flag is switched on, dos.optional file is also required. Basically only first line of the file is considered to control, in which units distance will be written (see explanation in the line).
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
dump_tb-hamiltonian_for_stm_simulation.1335899806.txt.gz · Last modified: 2012/05/01 21:16 (external edit)
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
