Dear VASP experts,
I'm trying to understand the format of PAW potential files as part of study, rather than simply using them blindly. I would really appreciate you if any of you can explain the format of the PAW potential files, aside from top header lines .
For instance, I can find the following headers, but have no idea what grids
are used of what steps ,intervals, k-space or r-space, etc.
I was especially wondering about nonlocal parts of potentials, their orders, their grids.
(1) Error from kinetic energy argument (eV)
(2) local part
(3) atomic pseudo charge-density
(4)Non local Part: Reciprocal Space Part
Real Space Part
(5) PAW radial sets
augmentation charges (non sperical)
uccopancies in atom
grid
(6) aepotential
(7) core charge-density
(8) kinetic energy-density
(9) pspotential
(10)core charge-density (pseudized)
(11)pseudo wavefunction
(12) ae wavefunction
Thanks in advance,
Jan
PAW potential
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jan
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PAW potential
Last edited by jan on Thu Jul 31, 2008 9:38 pm, edited 1 time in total.
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support_vasp
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Re: PAW potential
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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