Questions tagged [projector-augmented-wave]
Questions about PAW.
9 questions
5 votes
1 answer
266 views
Is it actually bad to mix pseudopotential types in a single DFT calculation?
For my whole PhD, I was told that for a single DFT calculation, the choice of pseudopotentials (PP) must be consistent; that is, a single type of pseudopotential should be used for all elements. All ...
- 718
6 votes
1 answer
1k views
Different between ENCUT and ENAUG in the VASP setting?
I am trying to figure out the difference between ENCUT and ENAUG in VASP settings, I found the following description on the wiki of VASP. ENAUG specifies the cut-off energy of the plane wave ...
- 2,287
8 votes
0 answers
529 views
Why do I get negative charge density values in the core of atoms when I perform DFT calculations with PAW? [closed]
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 ...
- 1,649
10 votes
1 answer
136 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 $$\tag{1} \langle \tilde{p}_i \vert = \sum_j \left( \lbrace \...
- 405
14 votes
1 answer
435 views
Is basis set superposition error reduced when using the GAPW method?
CP2K implements the Gaussian and Augmented Planewaves (GAPW) approach for all-electron calculations. My understanding is that the GAPW method involves using atom-centered Gaussian type orbitals to ...
- 1,045
6 votes
2 answers
427 views
How better is PAW available in VASP when compared to that present in PS Library?
Papers with DFT calculations that use VASP work with PAW pseudopotentials which are also available in PS Library. I assume they are different since VASP is commercial. Given that, how different are ...
- 1,691
5 votes
1 answer
2k views
The projector augmented wave (PAW) method, pseudopotentials (PP), and exchange correlation functionals
Disclaimer: Assume the questioner is a novice in DFT Is PAW an improvement over the pseudopotential method? In terms of Perdew, Burke, and Ernzerhof (PBE) parameterization, what is the difference ...
- 5,275
12 votes
0 answers
208 views
Inconsistent data of chemical potential from different papers [closed]
I am looking for chemical potential from literature.$^{1,2}$ I compared the method and data they provided. They use the Fitted Elemental Reference Energy method via GGA+U on VASP employing PAW. The U ...
- 2,287
8 votes
2 answers
305 views
Evaluate the orbital magnetic dipole moment within the PAW sphere
In general, the orbital magnetic dipole moment operator is defined as: $$- {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 ...
- 2,108