init

prepare_neb.sh

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+#!/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"