This is a call for collaboration to handle Quantum Espresso data in the form of a “bxsf” file and to draw related figures such as energy range of each band and Fermi surfaces. See below.
​​Energy range of each bands. Dashed line indicates the Fermi energy.
Each Fermi surface and combined image featuring the unit cell.

Initial Aim

Aim of this project is to create a free and open source (e.g. GPLv3) Wolfram Language package to handle “bxsf” files. The goal at the moment is to:
1
.
Draw plots of energy ranges of bands.
2
.
Plot all the Fermi surfaces.
Later on we can consider other types of plots.

The Project

Here I list some preliminary TODO points:
◼
  • A full parser for “bxsf” files.
    • ◼
  • Augmenting the energy data. (In some cases only a portion of energy values are provided in the k-space and the full data is to be constructed by symmetry operations like translation.)
    • ◼
  • Determining the lattice structure. A list of possible types and their formats are listed in the following Quantum Espresso.
    • ◼
  • Expressing the full “bxsf” data (as an association.)
    • ◼
  • Drawing the boundaries of the unit cell.
    • ◼
  • Fourier interpolation of data. (At the moment I am just using the “Interpolation[]” function).
    • ◼
  • Exporting the Fermi surface data, for other processes like 3D printing.
    • ◼
  • Automating the whole process and providing intuitive functions.

    • Collaboration

    I am not a solid state physicist myself and I am open to collaboration requests. If you would like to collaborate on this project, please email f.semih.dundar@gmail.com including a short bio. I would be happy to hear from you!