Quantum espresso support.

[hongyi-zhao]

Could you please add quantum espresso support to this project?

Regards, HY

[lucydot]

Hello,

I will look into providing this via the ASE interface. Please can you provide me with the quantum espresso input (including crystal structure) and output files (including eigenstate energies, k-point path and fermi level data) for a bandstructure calculation? Ideally these would be for a well studied material (e.g. Si, GaAs) so that we can compare the calculated effective mass values to those in the literature. If you are able to provide at different levels of theory (collinear, non-collinear, spin-orbit coupling) this will ensure that the code is compatible with each type of calculation.

- Lucy

[hongyi-zhao]

Before we do the further job, I want to understand the theory framework(s) employed in your code for obtaining the effective mass. As far as I know, there are different models/definitions for effective mass, e.g., originated from k.p perturbation theory, Boltzmann transport analysis, Seebeck effect, and so on.

[lucydot]

There are some links to the related literature in the README. In particular, there is a link in the repository README to a paper published in PRB (https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.085207). This outlines the definitions implemented in this code.

Before starting jobs to generate the data, you can send me a single bandstructure dataset of any material, just so I can check to see if the data can be read in using ASE: I do not have the time to write a Quantum Espresso interface from scratch at the moment, so I am relying on this to work as expected.

[hongyi-zhao]

Thank you very much for letting me know your group's key work and publication pertinent to this project. Could you please let me spend some time studying your paper first, and then follow up this topic here?

[lucydot]

Of course. Here is a good place for that exchange. Best, Lucy