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Automatic workflows for yambo using python able to:

  • Create Yambo input files using a transparent python script
  • Collect the output data in .json files for posterior analysis
  • Plot the results using matplotlib
  • Create Quantum Espresso input files using python

You can download in yambopy.

GW. Basic usage: Convergence and approximations

We have chosen hexagonal boron nitride to explain the use of yambopy. Along this tutorial we show how to use yambopy to make efficient convergence tests, to compare different approximations and to analyze the results.

  • GW convergence
  • GW calculation in a regular grid and plot in a bath in the Brillouin zone
  • Approximations of the dielectric function (COHSEX, PPA, Real axis integration)
  • Solvers (Newton, Secant, Green's function)

Electron-phonon module

Electron-phonon interaction calculations requires to obtain electronic states, phonon states and the electron-phonon interaction matrix elements. The calculation of the electron-phonon interaction requires many intermediate steps. In order to facilitate the task we have developed a set of scripts to automatize the workflow. More details are available in the tutorial.

Workflow for a calculation of the electron-phonon interaction matrix elements.