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Change log


  • Fix issue with interpolation package #657 by [@lizhenzhupearl])(
  • eff-mass can now be run on vaspruns without orbital projections.


Remove unused desymmetrisation routines.


AMSET dependencies are now not pinned to specific versions. This should make installing and upgrading a bit easier. Additionally, the quadpy package has been removed as a dependency.


Bug fixes:

  • Fixed extraction of polar phonon frequency for VASP 6.


Bug fixes:

  • Fixed extraction of deformation potentials when a deformation calculation has more bands than the undeformed calculation.


Bug fixes:

  • Fixed interpolation of scattering rates at low doping concentrations.


Bug fixes:

  • Fixed issues in the interpolation of IMP scattering rates.
  • Lineshape plotter now works again.


Bug fixes:

  • Fixed calculation of k-point meshes from k-point differences in amset deform read.


Bug fixes:

  • Fix printing of VBM and CBM band indices in amset deform read.
  • Better handling of symprec option in amset deform read.
  • Make amset compatible with pymatgen v2022



  • Better warnings in plotting module.
  • Support for band_structure_data.json with amset eff-mass.

Bug fixes:

  • Fixed desymmetrization of spin–orbit coupling (spinor) wave functions.
  • Use eigh rather than eig for transport tensors.


Bug fixes:

  • Fixed a number of issues in extracting deformation potentials. amset now attempts to handle cases where the reciprocal and k-space lattices belong to difference classes.



  • Default of zero_weighted_kpoints option has been changed from keep to prefer.
  • acceptor_charge and donor_charge options have been merged into a single option, defect_charge.


  • Added --bands option to amset wave to allow selecting specific band ranges.

Bug fixes:

  • Fixed the calculation of ionized impurity concentration in bipolar materials and for charge states != 1.
  • Fixed the calculation of spin-orbit wave function overlaps.
  • Fixed warning messages in extraction of wave function coefficients.
  • Clarified phonon_frequency output.



  • --stats option added to band plotter that prints the effective masses and band structure information.

Bug fixes:

  • Fixed extracting wavefunction coefficients in systems with zero weighted k-points.



  • --gnuplot option added to transport plotter to allow writing the plot data to simple text files.



  • Amset can now be run from a band_structure_data.json file. This should contain the keys "band_structure" and "nelect".

Bug fixes:

  • Improved support for spin-polarized calculations.
  • Fixed projection overlaps.



  • --n-type and --p-type options added to transport, mobility, and convergence plotters.
  • Power factor added to transport and convergence plotters.

Bug fixes:

  • Fix for mean free path scattering (@kbspooner).
  • Fix for piezoelectric scattering.
  • Fix for cache_wavefunction = False with non-SOC wavefunctions.
  • Specify numba version for interoperability with interpolation package.


New features:

  • Added tool to plot transport properties (amset plot transport).
  • Added tool to plot mobility in more detail (amset plot mobility).
  • Added tool to plot convergence (amset plot convergence).
  • Added option to highlight scattering rates by the derivative of the Fermi–Dirac thought amset plot rates <filename> --dfde.


  • Reduce memory requirements when cache_wavefunction = False.
  • Don't write output files if file_format = None.

Bug fixes:

  • Re-enabled CRTA and MFP scattering.
  • Don't use multiprocessing with basic scatterers.
  • Fix direction dependent effective masses.



  • Faster wave function overlap calculation using numba jit.
  • Better management of memory and error reporting in subprocesses
  • Automatically handle memory errors when caching wave function coefficients.


New features:

  • Multiprocessing now used in the calculation of scattering rates. Number of processes controlled using the nworkers option.

Bug fixes:

  • More robust extraction of deformation potentials.
  • Only use ascii characters in output log files.


New features:

  • Enable amset to handle systems containing a single k-point in a certain direction (useful for 2D materials).


Bug fixes:

  • Fixed a bug in extracting deformation potentials introduced in version 0.3.1.


New features:

  • free_carrier_screening option to allow free carriers to screen polar optical and piezoelectric scattering rates (see docs for me details).

Bug fixes:

  • Fixed a bug in extracting deformation potentials introduced in version 0.3.0.


New features:

  • cache_wavefunction option to control memory demand (see docs for more details).
  • Revtex plot style support. Enabled by adding --style revtex to the end of plotting commands.
  • Support for spin–orbit coupling.
  • Support for non-Gamma centered k-point meshes.
  • Ability to extract deformation potential for specific bands.
  • zero_weighted_kpoints option to control processing of zero-weighted k-points (see the docs for more details).


  • Revamped lineshape plotter.
  • Massive (~100x) speedup for calculating polar optical phonon frequency.
  • Better handling of Fermi levels from VASP band structures.
  • Speed up effective mass calculation, and cases where only basic scatterers are used.


Fix PyPi installation.


Fix GitHub releases.


Major update with many new features:

  • Elastic, dielectric, and piezoelectric tensors are now supported.
  • Wave function coefficients are now desymmetrised on the fly, meaning wavefunction.h5 files are much smaller.
  • New tool to extract wave function coefficients that removes the pawpyseed requirement and is much faster. This is a python only implementation and doesn't require compiling any additional codes.
  • Mesh properties (scattering rates etc, energies, velocities) stored in a separate mesh.h5 file which is much smaller and faster to read.
  • Revamped unit tests.

Lots of bug fixes, including fixing compatibility with quadpy.


Bug fix for latest quadpy version.


Fix pypi description.


Add release and packaging support.


Initial release containing:

  • amset command line tool
  • Ionized impurity, acoustic deformation potential, piezeoelectric, and polar optical phonon scattering.
  • Quantum mechanical wave function overlaps.
  • Modified tetrahedron integration.


Project created.