Questions tagged [projector-augmented-wave]

Questions about PAW.

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Inconsistent data of chemical potential from different papers

I am looking for chemical potential from literature.$^{1,2}$ I compared the method and data they provided. They use the Fitted Elemental Reference Energy method via GGA+U on VASP employing PAW. The U ...
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Why do I get negative charge density values in the core of atoms when I perform DFT calculations with PAW?

We are all aware of the fact that negative charge densities in the atomic cores are an artefact of Density Functional theory Calculations using Projector Augmented Wave (PAW) method. But what is the ...