aims_DosBand

Plot Band structure and DOS from FHI-aims outputfiles via xmgrace.

Author: Ahmad Abdolmaleki

Email: ahmadubuntu at gmail

web: https://github.com/ahmadubuntu/aims_DosBand

This shell script is provided to plot Density Of States (DOS) and Band Structure od materials from outputfiles of FHI-aims code.

For this purpes you shuld use at list one line of "output band <starting_point_name> <ending_point_name> " or "output dos ..." or some of them in "control.in" input file of FHItaims. After running FHI-aims on this input file it gives one band structructure file as "bandXXXX.out" for each "output band ..." line and two DOS file as "KS_DOS_total.dat" and "KS_DOS_total_raw.dat" which we use "KS_DOS_total.dat" for DOS but for band structure, we use "aims_band_ploting.pl" in FHI-aims utilities to merge those band files. Then use this script to plot DOS and Band structure via xmgrace and save picture as "DosBand.png". Note: a copy of "aims_band_ploting.pl" is provided but its license has not been set by its author.

usage:

     chmod +x aims_band_ploting.pl plot_dosband.sh
     ./aims_band_ploting.pl
     ./plot_dosband.sh [options]

which options can be:

                 -jb =====> just plot band structure
                 -jd =====> just plot DOS
                 -bfile BANDFILE
                 -dfile DOSFILE
                 -erange EMIN EMAX
                 -t NUMBER =====> the ticks multiples
                 -s =====> spin
                 -h =====> print this message

for example:

      ./plot_dosband.sh [-bfile band_structure.dat] [-dfile KS_DOS_total.dat] [-erange -10 10] [-t 5]" 

These are default options.

TO DO:

     Better spin implementation
     Add partial DOS
     Add Fermi level

Note:

     The licence just apply to the plot_dosband.sh file and not to the aims_band_ploting.pl which is part of FHI-aims utilites.