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manage_neb.py

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Julien Steffen edited this page Jun 5, 2024 · 1 revision

This script manages the preparation, surveillance and final evaluation of nudged elastic band (NEB) calculations with VASP. First, the input files for the calculation need to be prepared, see our NEB wiki page for how to do this.

The script has three working modes, that can be called by applying the respective command line argument:

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