Wannier90 1.2


Level of support

Tier 3 NSC will not be able to help you much with this program, either because we lack the in-house experience, or because it is a test installation. In general, these types of installations are untested, and will not be updated unless you send a request to NSC.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

Wannier90 1.2 was released on Jan. 14th 2010. The release notes says:

  • 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 _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