New features and improvements included in the 2.1 version of PERTURBO:

  • Compatibility with QE 7.2
  • Minor bug fixes and improvements of Perturbo 2.0 that make it more stable compatible with older Fortran compiler versions
  • nvfortran compiler support
  • Bug fixes on polar correction and magnetotransport calculations
  • Change the naming convention

Compatibility With Quantum Espresso 7.2

The new version of Perturbo is compatible with the latest release of Quantum Espresso. At the same time, this version of Perturbo is not compatible with earlier versions such as 6.5 or 7.0.

Change of the prefix_epwan.h5 naming

From the version 2.0.3 files received during the execution of qe2pert.x and further processed perturbo.x (also called epwan files) will henceforth be called in the format ‘prefix’_epr.h5. In the next few versions of PERTURBO, both types of names will be supported, but in the future the files ‘prefix’_epwan.h5 will no longer be acceptable.