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Q: Problem with using VASP with ase to predict the properties of materials

harshI am a newbie using VASP, currently I am trying to calculate the formation energy per atom and pre bandgap using dft with VSAP. I wrote script for calculating the bandgap # -*- coding: utf-8 -*- from ase.io import read from ase.calculators.vasp import Vasp from ase.optimize import BFGS import num...

density-functional-theory vasp python atomic-simulation-environment physical-properties-of-materials
 

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