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v1.2
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@giovannipizzi giovannipizzi released this 15 Feb 09:13
· 2817 commits to develop since this release
v1.2
f810c42

  • The information written to the file seedname_hr.dat (the Hamiltonian
    in the WF basis) has been extended to include the number of WF (num_wann),
    the number of Wigner-Seitz points (nrpts) and the degeneracy of each point
    (ndegen).

  • The information contained in seedname.chk has been extended to
    include the number of bands (num_bands), the number of excluded
    bands (num_exclude_bands), the excluded band indices (exclude_bands)
    and the Monkhorst-Pack grid dimensions (mp_grid). As a result
    v1.2 is not compatible with checkfiles written with older versions of
    the code.

  • Automated lcr transport calculations from a single supercell.
    Includes robust sorting and Wannier function parity determination
    algorithms (new input variables: tran_num_cell_ll, tran_num_cell_rr,
    tran_group_threshold, easy_fix)

  • Added examples 14, 15 to tutorial to displaying new lcr transport
    functionality

  • Updated interface to PWscf v4.1.2 (new input variable write_unkg)

  • New utility: PL_assessment. Investigates principal layer size
    from bulk transport, many k-point lead calculations.

  • Altered <seedname>_centres.xyz output file to include atomic
    positions in transport calculations

  • Fixes for tran_num_cell_ll=1 in tran_hr_one_dim_cut

  • Minor bug fixes

  • Addition of Matthew Shelley and Nicolas Poilvert as contributors.

  • Report of estimated memory usage

  • Improved memory efficiency

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