PERTURBO package provides computation of different material properties, such as interpolated band structure or phonon dispersion, carrier mobility, imaginary part of e-ph self-energy, etc. Different types of calculations are called calculation modes. Generation of the prefix_epr.h5 file that contains the e-ph elements in Wannier basis is done using the qe2pert.x executable. All the rest of the calculation modes are performed with perturbo.x. Each calculation mode requires a different set of input files and provides different outputs.

To get the calculation mode requirements, outputs, and the input file, click on a calculation mode name in the graph below or select the calculation mode from the list (recommended for mobile devices):

Workflow qe2pert bands phdisp ephmat imsigma setup meanfp trans dynamics-run trans-pp dynamics-pp