Gnuplot scripts

Hexagonal-BN tutorial

hf.gnu

set key c
set grid y
set grid x
set xtics nomirror
set x2tics
set xlabel 'Cutoff Energy Ry"
set x2label 'Number of RL Vectors in Exchange' 
p "hf.dat" u 1:($4-$3)  w lp lw 2 lt -1 t "HF gap", "" using 1:($4-$3):x2tic(2) lt 7 t ""

ppa_gap.gnu

reset
set key c
set grid y
set grid x
set xtics nomirror
set x2tics
set autoscale xfix
set autoscale x2fix
set x2label "Cutoff Energy of eps block Ry"
set ylabel "Gap Energy eV"
set xlabel "Size of the dielectric matrix"
p "10b.dat" u 1:($4-$3)  w lp lw 2 lt -1 t "BndsRnXp=10",""  using 1:($4-$3):x2tic(2) axes x2y1 lt 7 t "" ,\
"20b.dat" u 1:($4-$3)  w lp lw 2 lt 1 t "BndsRnXp=20",""  using 1:($4-$3):x2tic(2) axes x2y1 lt 7 t "" ,\
"30b.dat" u 1:($4-$3)  w lp lw 2 lt 2 t "BndsRnXp=30",""  using 1:($4-$3):x2tic(2) axes x2y1 lt 7 t ""  ,\
"40b.dat" u 1:($4-$3)  w lp lw 2 lt 3 t "BndsRnXp=40",""  using 1:($4-$3):x2tic(2) axes x2y1 lt 7 t ""

bands.gnu

set xtics ("K" 0, "Gamma" 30, "M" 56, "K" 71, "H" 80, "A" 110, "L" 136)
p "o.bands_interpolated" u 0:2 w l lt -1  t "LDA",\
"o.bands_interpolated" u 0:3 w l lt -1 t "",\
"o.bands_interpolated" u 0:4 w l lt -1 t "",\
"o.bands_interpolated" u 0:5 w l lt -1 t "",\
"o.bands_interpolated" u 0:6 w l lt -1 t "",\
"o.bands_interpolated" u 0:7 w l lt -1 t "" ,\
"o.bands_interpolated_01" u 0:2 w l lt 7  t "GW",\
"o.bands_interpolated_01" u 0:3 w l lt 7 t "",\
"o.bands_interpolated_01" u 0:4 w l lt 7 t "",\
"o.bands_interpolated_01" u 0:5 w l lt 7 t "",\
"o.bands_interpolated_01" u 0:6 w l lt 7 t "",\
"o.bands_interpolated_01" u 0:7 w l lt 7 t ""

Silicon Tutorial

hf_vs_cutoff.gnuplot (Gnuplot script to plot the HF corrections)

set xrange [-2:8]
set yrange [-5:10]
set xlabel "Eo [eV]"
set ylabel "E_hf-Eo [eV]"
p 'References/o-HF_3Ry.hf' u 3:($4-$3) w p t "3Ry"
rep 'References/o-HF_6Ry.hf' u 3:($4-$3) w p t "6Ry"
rep 'References/o-HF_7Ry.hf' u 3:($4-$3) w p t "7Ry"
rep 'References/o-HF_15Ry.hf' u 3:($4-$3) w p t "15Ry"

Nonequilibrium absorption in bulk silicon

Plot of the occupations of electrons and holes generated by ypp_rt

plot_occupations.gnu

set title "Distribution of Holes and Electrons" font "Arial, 18"
set xlabel "Energy (eV)" font "Arial, 18"
set ylabel "Occupation" font "Arial, 18"
set key font "Arial, 14"
set xrange [-1:1]
set yrange [-2.1:2.1]
plot "o-carriers.YPP-RT_occupations_FIT_electrons" u 1:2 w linespoints t "Electrons", 'o-carriers.YPP- 
RT_occupations_FIT_holes' u 1:2 w linespoints t "Holes"
#set output 'plot.png'
pause -1

plot_absorbance.gnu

set title "Equilibrium and Non-Equilibrium BSE for kgrid 8x8x8" font "Arial, 18"
set xlabel "Energy (eV)" font "Arial, 18"
set ylabel "Absorbance" font "Arial, 18"
set key font "Arial, 14"
#plot "o-eq_gw_bse.eps_q1_haydock_bse" u 1:2 w l t "EQ BSE", "o-neq_bse.eps_q1_haydock_bse" u 1:2 w l t "NEQ BSE", 
"Abs_0K.dat" u 1:2 w points pointtype 2 linecolor rgb "blue" t "Experimental"
plot "o-eq_gw_bse.eps_q1_haydock_bse" u 1:2 w l t "EQ BSE", "o-neq_bse.eps_q1_haydock_bse" u 1:2 w l t "NEQ BSE"
pause -1

Links

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• Back to How to obtain the quasiparticle band structure of a bulk material: h-BN
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