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Materials Project
Materials Project
12:10 PM
Materials Project - Materials Science Community…: Positron
posted on April 24, 2024 by Ramin_Abolfath

Hello everyone, I am looking for an ab initio toolkit/platform/package to calculate the effect of the positrons on the molecular structures before the occurrence of electron-positron annihilation. I was wondering if this is possible through codes such as CPMD, VASP, Gaussian, … perhaps by adding an auxiliary particle and/or defining positron as a hole (the way that we treat electr…

 
 
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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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