10 – Decomposing electronic bands

Decomposing by species

Example XX (MoS2)

Include the following block in the input.fdf file.

COOP.Write              true
WFS.Write.For.Bands     true
WFS.Band.Min            1
WFS.Band.Max            14

Set MoS2.mpr file

MoS2
DOS
projbands_Mo
Mo

Copy WFSX file

$ cp MoS2.bands.WFSX MoS2.WFSX

Run fat program

$ fat MoS2

Run eigfat2plot program

$ eigfat2plot MoS2.projbands_Mo.EIGFAT > bands_Mo.dat

Plot the decomposed band structure with the gnuplot script

#!/usr/bin/gnuplot -persist
# PNG output
set terminal png transparent size 2000,2000 enhanced font "Times New Roman, 64"
set output "proj_band.png"
set view map

# Ranges
set xrange [0:1.640192]
set yrange [-3.00:3.00]
set zrange [0:1]
set cbrange [0:1]
set palette defined (0.0 '#d53e4f', \
                     0.2 '#fc8d59', \
                     0.4 '#fee08b', \
                     0.6 '#e6f598', \
                     0.8 '#99d594', \
                     1.0 '#3288bd')

set border 15 lw 12

# Fermi level shift
f(x)=x+4.044271

set ylabel 'E-E_F (eV)'
set xtics ("{/Symbol G}" 0.0,"K" 0.693224,"M" 1.039836, "{/Symbol G}" 1.640192)

plot "./bands_Mo.dat" u 1:(f($2)):3 notitle with lines lw 20 palette, \
     "./bands_Mo.dat" u 1:(f($2)) with lines lw 4 lc "black" notitle

 

Decomposing by orbitals