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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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ASE - Materials Science Community Discourse: Problem with using VASP with ase to predict the properties of materials
posted on April 24, 2024 by specialized_boy

I 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 numpy as np import os os.environ['VASP_PP_PATH'] = '/scratch' # Load the structure fro…

 

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