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@giovannipizzi giovannipizzi released this 15 Feb 09:12
· 2905 commits to develop since this release
  • Addition of specific algorithms for when only Gamma-point
    sampling is used (new input variable: gamma_only)

  • Addition of routines for quantum transport and DoS calculations
    (new input variables: transport, transport_mode, etc.)

  • Option to write out hamiltonian matrix elements in the Wannier
    function basis (new input variable: hr_plot)

  • Option to set a convergence threshold for localisation procedure
    (new input variables: conv_tol, conv_window)

  • Improved minimisation algorithms for localisation routines
    (new input variables: conv_noise_amp, conv_noise_num)

  • Option to specify the number of shells that are searched to find
    nearest neighbour b-vectors (new input variable: search_shells)

  • Option to plot bandstructures in xmgrace format (bands_plot_format=xmgrace)

  • Option to plot Wannier functions in cube format (wannier_plot_format=cube)
    -- works for isolated molecules, further testing for periodic systems is
    required -- significantly reduces WF file-size
    (new input variable: wannier_plot_radius)

  • Optional capability to specify some projections in input file and
    have the remaining centres chosen randomly by the code

  • Checkpointing and restarts all done via the .chk file (_um.dat file
    now obsolete)

  • Further enhancements to the way projections are specified

  • Option to map Wannier functions onto bandstructure
    (new input variable: bands_plot_project)

  • Option to have spinor Wannier functions
    (new input variable: spinors)

  • A few new tutorial examples

  • Improvements to "library mode" functionality