#!/bin/bash
# Prepare NEB calculation

# Number of intermediate images
N_IMAGES=5

# Create images using neb.py
python electrochemistry/echem/neb/neb.py -n $N_IMAGES 00/POSCAR 0N/POSCAR

# Copy common files to all image directories
for i in $(seq 0 $((N_IMAGES+1))); do
    dir=$(printf "%02d" $i)
    if [ -d "$dir" ]; then
        cp INCAR $dir/
        cp KPOINTS $dir/
        cp POTCAR $dir/
        echo "Copied files to $dir/"
    fi
done

echo "Preparation complete!"
#echo "To run NEB: mpirun -np 24 vasp_std"