nebinfo

#! /bin/sh
echo ""
echo ""
echo "############ All CONTACRs and POSCARs in packege will be converted to cartesian file ############"
echo ""
echo ""

read -p "The number of images:" n
echo ""
echo "#############################  Processing  #############################"
echo ""
mkdir vaspfile gvfile movie

for i in `seq -f '%02g' 0 $(($n+1))`
do
    if [ -e ./$i/CONTCAR ] 
    then
        cat ./$i/CONTCAR >./vaspfile/CONTCAR-$i
        cat ./$i/CONTCAR >./gvfile/CONTCAR-$i
        cat ./$i/CONTCAR >./movie/CONTCAR-$i
    fi

    if [ -e ./$i/POSCAR ] 
    then
        cat ./$i/POSCAR >./vaspfile/POSCAR-$i
        cat ./$i/POSCAR >./gvfile/POSCAR-$i
        cat ./$i/POSCAR >./movie/POSCAR-$i
    fi
done

cd vaspfile/
echo "                           vaspfile/ processing"
dir2car.py * > /dev/null
tar -cf ./POSITION.tar ./*.vasp
rm *.vasp POSCAR* CONTCAR* 2> /dev/null
tar -xf ./POSITION.tar
rm POSITION.tar
cd ..

cd gvfile/
echo "                             gvfile/ processing"
vas2gjf.py * > /dev/null
tar -cf ./GVFILE.tar ./*.gjf
rm *.gjf POSCAR* CONTCAR* 2> /dev/null
tar -xf ./GVFILE.tar
rm GVFILE.tar
cd ..

cd movie
echo "                              movie/ processing"
cp POSCAR-00 CONTCAR-00

nn=`seq -f '%02g' 1 $(($n+1)) |tail -1`

cp POSCAR-$nn CONTCAR-$nn

for i in `seq -f '%02g' 0 $(($n+1))`
do
    if [ -e POSCAR-$i ]
    then
    vas2xyz.py POSCAR-$i >/dev/null
    cat POSCAR-$i.xyz >>POSmovie.xyz
    fi
    if [ -e CONTCAR-$i ]
    then
    vas2xyz.py CONTCAR-$i >/dev/null
    cat CONTCAR-$i.xyz >>CONmovie.xyz
    fi
done
sed -i '/^$/d' *.xyz
tar -cf ./MOVIE.tar ./POSmovie.xyz ./CONmovie.xyz
rm POSCAR* CONTCAR*
tar -xf MOVIE.tar
rm MOVIE.tar
cd ..

tar -zcf ./NEBINFO.tar.gz vaspfile/ gvfile/ movie/
rm -rf movie/ vaspfile/ gvfile/
echo ""
echo "                 ---------------  Done  ---------------"
echo ""