I have used the materials project extensively over the last few years mostly toward material discovery workflows and developing tools for post-processing of DFT-generated electronic band structures (interpolation, scattering rate cross sections, dielectric calculations etc.). It has been an incredible tool and I am really grateful to the creators and maintainers.
I am particularly interested in modeling scattering rates with Fermi’s Golden Rule (FGR2). With the band structure alone, I can quite reasonably compute the phase-space part of FGR2, but for the matrix elements, the wavefunctions are required, and so I have turned to running my own DFT calculations.
I understand that the materials project electronic calculations are (entirely?) computed using VASP and while it is a little cumbersome, it is possible to extract the plane wave coefficients used for the pseudo wavefunctions from the WAVECAR file.
I wonder whether there is any licensing issue here, but if not, I believe it would be very useful, albeit to a niche section of the matsci community, to have access to these coefficients. For me personally, this would enable high-throughput estimations of the impact ionization scattering rates for example.
What are the community’s thoughts on the value of this and are there any restrictions that would prevent making this data available?