Gnuplot scripts

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 ""

Links

• Back to tutorials menu
• Back to How to obtain the quasiparticle band structure of a bulk material: h-BN
• Back to Hartree Fock module