Bash scripts

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

Links

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