Bash scripts

Hexagonal-BN tutorial

generate_inputs_1.sh (GW ecut_X and nbnd_X convergence input fles)

#!/bin/bash 
#  
# NGsBlkXp and BndsRnXp convergence input files
#
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)

#!/bin/bash -x
#
# parse QP energies from output files calculated with BndsRnXp bands 
# and put them in files ordered by NGsBlkXp
#
label=10b
fileout=10b.dat 
#
file_list=`ls  o-${label}_* `
#
echo "# ecut  NumG  QP1  QP2" > $fileout
for file in $file_list; do
   #
   ecut=` grep "NGsBlkXp" $file | awk '{print $4}' `
   numG=` grep "used" $file |awk '{print $5}'`
   qp1=` cat $file | grep "^ *7 *8" |  awk '{print $3+$4}' `
   qp2=` cat $file | grep "^ *7 *9" |  awk '{print $3+$4}' `
   #
   echo $ecut $numG $qp1 $qp2 >> $fileout
done

generate_inputs_2.sh (GW Gbnd convergence input files)

#!/bin/bash 
#
# Gbnd convergence input files
#
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 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

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 " 1.000" $i/References/$1 | grep " 4.0000" | grep " 0.000" | awk '{print $3}'`
   VBM=`grep " 1.000" $i/References/$1 | grep " 4.0000" | grep " 0.000" | 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}'`
   case "$1" in 
    *-01HF*)
      echo  ${NK[$j]} $VBMo $VBM $CBMo $CBM | awk '{print $1 " " $5-$3 }' >>  "$2"
      ;;
    *-Cohsex*)
      echo  ${NK[$j]} $VBMo $VBM $CBMo $CBM | awk '{print $1 " " $4+$5 }' >>  "$2"
      ;;
   esac
   j=`expr $j + 1`
 done

Hydrogen chain tutorial

launch_xcrysden.sh

#! /bin/sh
#
if [ $# != 1 ] ; then
 echo $0 "o- file"
 exit 0
fi
twoD=`echo $1 |grep '2d'`
threeD=`echo $1 |grep '3d'`
if test -n "$twoD"  ; then
 cp $1 file.xsf
 xcrysden -s ../Xcrysden_scripts2D.xcrysden
 rm -f file.xsf
fi 
if test -n "$threeD"  ; then
 cp $1 file.xsf
 xcrysden -s ../Xcrysden_scripts/3D.xcrysden
 rm -f file.xsf
fi

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