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Hexagonal-BN tutorial
generate_inputs_1.sh (NGsBlkXp and BndsRnXp convergence input files)
#!/bin/bash
bands='10 20 30 40'
blocks='1 2 3 4 5'
for i in ${bands}
do
for j in ${blocks}
do
sed -e "s/1 | 10/1 | $i/g" gw_ppa.in > tmp$i
sed -e "s/NGsBlkXp= 1/ NGsBlkXp= $j/g" tmp$i > gw_ppa_$i'b_'$j'Ry.in'
rm tmp*
done
done
parse_qps.sh (parse QP energies from output files calculated with BndsRnXp bands and put them in files ordered by NGsBlkXp)
#!/bin/bash
grep "NGsBlkXp" o-10b_* | awk '{print $4}' > tmp1
grep "used" o-10b_* |awk '{print $5}' > tmp2
cat o-10b* | grep "8.000" | awk '{print $3+$4}' > tmp3
cat o-10b* | grep "9.000" | awk '{print $3+$4}' > tmp4
paste tmp1 tmp2 tmp3 tmp4 > 10b.dat
rm tmp1 tmp2 tmp3 tmp4
generate_inputs_2.sh (Gbnd convergence input files)
#!/bin/bash
bands='10 20 30 40 50 60 70 80'
for i in ${bands}
do
sed -e "s/1 | 40/1 | $i/g" gw_ppa_30b_3Ry.in > gw_ppa_Gbnd$i'.in'
done
generate_inputs_3.sh (Real axis convergence input files)
#!/bin/bash
bands='10 20 50 100 150 200 250'
for i in ${bands}
do
sed -e "s/ETStpsXd= 100/ETStpsXd=$i/g" gw_ff.in > gw_ff$i'.in'
done
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"
parse_gap.sh (shell script to parse the gap corrections)
#!/bin/bash
if [ ! -f GAMMA/References/$1 ]
then
echo "File not found"
exit
fi
rm -f $2
kpts='GAMMA 2x2x2 4x4x4 6x6x6 8x8x8'
NK=(1 8 64 216 512)
j=0
for i in ${kpts}
do
VBMo=`grep " 1.00000 4.00000 " $i/References/$1 | awk '{print $3}'`
VBM=`grep " 1.00000 4.00000 " $i/References/$1 | awk '{print $4}'`
CBMo=`grep " 2.576" $i/References/$1 | grep " 5.000" | awk '{print $3}'`
CBM=`grep " 2.576" $i/References/$1 | grep " 5.000" | awk '{print $4}'`
echo ${NK[$j]} $VBMo $VBM $CBMo $CBM | awk '{print $1 " " $5-$3 }' >> "$2"
j=`expr $j + 1`
done