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@giovannipizzi giovannipizzi released this 15 Feb 09:13
· 2485 commits to develop since this release
v2.0
cbc3a8e

  • Updated interface to PWscf v5.0 (including a minor bug fix to the
    definition of the projection functions).

  • Enabled very general specification of spinor projections

  • Generalized the definition of the supercell for real-space plotting of
    the Wannier functions: now the supercell size (wannier_plot_supercell)
    can be different along the three directions. Moreover, the home cell
    is left approximately at the center of the supercell, rather than near
    one of its edges.

  • Now it is possible to provide both 'seedname' and 'seedname.win' on the
    command line, both will work

  • Tabs can now be present in the input file without problems

  • Added the new (parallel) postw90.x executable for calculations which use
    the MLWFs calculated by wannier90.x as an input.

  • Added the following postw90.x modules:

    • dos
    • berry
    • kpath
    • kslice
    • BoltzWann
    • geninterp

  • Added the w90chk2chk.x utility to convert the checkpoint file between
    the formatted/unformatted formats, to move it between different computers
    with different architectures

  • Added the w90vdw utility to calculate van der Waals energies with MLWFs

  • Added the w90pov utility to render ray-traced isosurfaces using POV-Ray

  • A few bugfixes

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