Gnuplot scripts
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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
plot_qp_energies.gnu
set xlabel "Eo [eV] (KS Energies)" font "Arial, 18" set ylabel "E - Eo [eV] (QP - KS Energies)" font "Arial, 18" set key font "Arial, 14" set terminal pngcairo size 1200,900 set grid xtics ytics # Add grid lines for major x and y ticks set mytics 10 set xrange [-5:5] set grid mxtics mytics set output "o_gw_eq_qp_plot.png" set title "QP PPA o-gw\\_eq.qp kgrid 8" font "Arial, 18" plot "o-gw_eq.qp" u 3:4 with points pointtype 3 pointsize 1 t "band contraction" set output "o_cohsex_eq_plot.png" set title "QP EQ COHSEX o-cohsex\\_eq\\_emp.qp kgrid 8" font "Arial, 18" plot "o-cohsex_eq_emp.qp" u 3:4 with points pointtype 3 pointsize 1 t "band contraction" set output "o_cohsex_neq_plot.png" set title "QP NEQ COHSEX o-cohsex\\_neq.qp kgrid 8" font "Arial, 18" plot "o-cohsex_neq.qp" u 3:4 with points pointtype 3 pointsize 1 t "band contraction"