9
votes
Accepted
Is basis set superposition error reduced when using the GAPW method?
Short answer: no.
The idea of the GAPW method described in Theor. Chem. Acc. 103, 124 (1999) is simply to speed up the evaluation of the Coulomb and exchange-correlation contributions. Quoting from ...
- 20.1k
8
votes
Accepted
In the PAW-method how does one come up with the most general form for the projector functions?
You're right that this part is key:
My assumption so far is that this satisfies the condition $\langle \tilde{p}_i \vert \tilde{\phi}_j \rangle = \delta_{ij}$.
To make the notation a bit simpler, ...
- 1,913
7
votes
Accepted
Is it actually bad to mix pseudopotential types in a single DFT calculation?
I don't believe there is anything fundamentally wrong with mixing pseudopotentials - it simply changes the approximation you are making when removing the core electrons of the atoms in your system. It ...
- 86
5
votes
Different between ENCUT and ENAUG in the VASP setting?
When you're using a norm-conserving pseudopotential, the charge density $\rho^\mathrm{NC}(r)$ is calculated directly from the modulus-squared of the wavefunction:
\begin{align}\tag{1}
\rho^\mathrm{NC}(...
- 8,567
4
votes
Accepted
Evaluate the orbital magnetic dipole moment within the PAW sphere
Velocity is not really used in quantum mechanics, since it is the momentum that is the canonical variable. Leave velocity to classical physics.
The momentum operator ${\bf p}$ makes sense for whatever ...
- 20.1k
3
votes
How better is PAW available in VASP when compared to that present in PS Library?
This isn't a perfect comparison of what you asked, but I think it can help. I'll refer to PAW datasets as "pseudopotentials" here since that is how they are used in practice.
According to ...
- 3,191
3
votes
The projector augmented wave (PAW) method, pseudopotentials (PP), and exchange correlation functionals
PAW is proposed to deal with the interaction between electrons and ions. However, PBE or GGA (PBE just one kind of GGA) is just the exchange-correlation functional. You can think PAW and PBE are ...
- 15.4k
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