Questions tagged [projector-augmented-wave]

Questions about PAW.

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7
votes
0answers
56 views

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 ...
10
votes
1answer
96 views

In the PAW-method how does one come up with the most general form for the projector functions?

The projector augmented-wave (PAW) method as introduced by Blöchl gives an expression for the most general form for the projector functions $$\tag{1} \langle \tilde{p}_i \vert = \sum_j \left( \lbrace \...
14
votes
1answer
97 views

Is basis set superposition error reduced when using the GAPW method?

CP2K implements the Gaussian and Augmented Planewaves (GAPW) approach for all-electron calculations. My understanding is that the GAPW method involves using atom-centered Gaussian type orbitals to ...
6
votes
1answer
78 views

How better is PAW available in VASP when compared to that present in PS Library?

Papers with DFT calculations that use VASP work with PAW pseudopotentials which are also available in PS Library. I assume they are different since VASP is commercial. Given that, how different are ...
3
votes
1answer
193 views

The projector augmented wave (PAW) method, pseudopotentials (PP), and exchange correlation functionals

Disclaimer: Assume the questioner is a novice in DFT Is PAW an improvement over the pseudopotential method? In terms of Perdew, Burke, and Ernzerhof (PBE) parameterization, what is the difference ...
11
votes
0answers
121 views

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. U ...
8
votes
2answers
120 views

Evaluate the orbital magnetic dipole moment within the PAW sphere

In general, the orbital magnetic dipole moment operator is defined as: $$- {e\over2} \mathbf{r \times v} \tag{1}$$ $\mathbf{v=p}/m$ is true only for simple Hamiltonian like $-1/2\ \nabla^2+V$, but not ...