# mono.sh to generate nscf files for the monomorphous structure
#!/bin/bash
#
declare -i i
cp equil-scf_222.in equil-nscf_222.in
#
array=(430 450 470 500) 
for i in ${array[@]}
do
  cp ZG-scf_222_"$i".00K.in ZG-nscf_222_"$i".00K.in
done

sed -i 's/scf/nscf/g' *-nscf*
sed -i 's/-nscf/-scf/g' *-nscf*
sed -i 's/ecutwfc/nosym = .true., nbnd = 200, ecutwfc/g' *-nscf*
sed -i '/K_P/d' *-nscf*
sed -i '/2   2   2/d' *-nscf*

cat equil-nscf_222.in Kpoints.txt > tmp
mv tmp equil-nscf_222.in

for i in ${array[@]}
do
  cat ZG-nscf_222_"$i".00K.in Kpoints.txt > tmp
  mv tmp ZG-nscf_222_"$i".00K.in
done