New features and improvements included in the 2.0 version of PERTURBO:

  • Compatibility with QE 7.0
  • Magnetotransport calculations
  • Calculations on magnetic systems with collinear spin
  • High-field transport
  • Interface to TDEP for anharmonic phonons
  • Bug fixes, performance improvements, test suite added, output format improved and more

Compatibility With Earlier Versions of Quantum Espresso

We recommend to use Perturbo with QE7.0. However, if using an earlier version of QE is necessary, a user needs to download PERTURBO 1.0 (the link will work only for users who are already added as collaborators to the GitHub project, more details here).

By default, the version 1.0 of PERTURBO will be compatible with QE6.5. For QE6.4, add the following flag in the make.sys file:

FFLAGS += -D__QE64

Changes of Transport Calculation Mode

The transport calculations mode names are changed.

  • The non-magnetic RTA and ITA modes correspond to calc_mode = 'trans-rta' and calc_mode = 'trans-ita' respectively.

  • Magnetic RTA and ITA correspond to calc_mode = 'trans-mag-rta' and calc_mode = 'trans-mag-ita'.

The boltz_nstep parameter is set to zero by default only for the non-magnetic RTA calculation and set to 50 by default for other transport calculation modes. The user can change the boltz_nstep value from the input file.

Output Formats

YAML output

All the data that outputs to ASCII text files, is now also written in YAML files (the text output being fully preserved). The YAML files can be easily postprocessed with Python using the PyYAML package.

Change of prefix_tdf.h5 format

The format HDF5 output file of the trans calculation mode (prefix_tdf.h5) was changed and made more userfriendly. Each line from the temper file now correspond to a separate group (called configuration). Inside each group there might be the iterations subgroup if the transport calculation was iterative.