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6 votes

Elastic property in Voigt, Reuss and Hill approximations

Voigt and Reuss bounds are considered as limits within which the polycrystalline elastic modulus can exist. Many other bounds have been proposed subsequently to bridge the gap between theoretical ...
Pranav kumar's user avatar
  • 4,243
7 votes

Which properties can be directly obtained from Electron Charge Density (obtained from CHGCAR in VASP, etc.) and no other info?

I've never used VASP, but I'll answer this as best I can. There are essentially two parts to this: What properties are computable from the charge density in principle What properties are computable ...
Phil Hasnip's user avatar
  • 7,897

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