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View Code? Open in Web Editor NEWA set of Python scripts for generating a potential energy surface (PES) for the shearing of a material using the PWSCF program within Quantum ESPRESSO. It does this by defining two slabs in the simulation cell and calculates the energy of a grid of points representing one slab moving relative to the other. The outputs from PWSCF are read and converted into a format gnuplot can read to make a graphic representing the PES.
License: BSD 2-Clause "Simplified" License