d0=0.0002

nmax=11
rm curve.a.c2h4
for n in $(eval echo "{1..$nmax}")
do
delta=`echo \( $n \- 6 \)  \* $d0  | bc -l `
awk -v delta=$delta '{if (($1 == "H" || $1 == "C"  ))
{
if (ind<=2)
 {printf "%s %10.8f %10.8f %10.8f \n", $1,$2-delta,$3,$4; ind=ind+1}
else
 {printf "%s %10.8f %10.8f %10.8f \n", $1,$2+delta,$3,$4; ind=ind+1}
}
else 
{print $0}
}' < c2h4.inp > c2h4.$n.inp
#YOUR Cp2K COMMAND
dist=`grep -A 4 '&COORD' c2h4.$n.inp | grep ^C | awk '{x[NR]=$2;y[NR]=$3;z[NR]=$4} END {dx=x[1]-x[2]; dy=y[1]-y[2]; dz=z[1]-z[2];print sqrt(dx*dx+dy*dy+dz*dz)}'  `
grep 'ENERGY|' c2h4.$n.out | grep -v Run | awk -v dist=$dist '{print dist,$9}'  >> curve.a.c2h4
done
mkdir Logs
mv c2h4.*.inp c2h4.*.out Logs
rm RUN* *restart*