22 lines
518 B
Bash
22 lines
518 B
Bash
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#!/bin/bash
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# Prepare NEB calculation
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# Number of intermediate images
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N_IMAGES=5
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# Create images using neb.py
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python electrochemistry/echem/neb/neb.py -n $N_IMAGES 00/POSCAR 0N/POSCAR
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# Copy common files to all image directories
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for i in $(seq 0 $((N_IMAGES+1))); do
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dir=$(printf "%02d" $i)
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if [ -d "$dir" ]; then
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cp INCAR $dir/
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cp KPOINTS $dir/
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cp POTCAR $dir/
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echo "Copied files to $dir/"
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fi
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done
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echo "Preparation complete!"
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#echo "To run NEB: mpirun -np 24 vasp_std"
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