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@giovannipizzi giovannipizzi released this 15 Feb 09:14
· 2096 commits to develop since this release
v2.1
4dbe0f3

New features

  • Implementation of the symmetry-adapted Wannier functions
    (see R. Sakuma, Phys. Rev. B 87, 235109 (2013), courtesy
    of R. Sakuma (Lund University, Sweden), T. Koretsune (Riken, JP),
    Y. Nomura (U. Tokyo, JP), Y. Nohara (Atomic-Scale Material
    Simulations, Co., Ltd.), R. Arita (Riken, JP))

  • Streamlined the interface between wannier90 and tight-binding
    codes such as pythtb (new input variable: write_tb). Also,
    matrix elements of the position operator can now be printed
    (courtesy P. Garcia Fernandez, Unican, ES)

  • Non-collinear sping with ultrasoft pseudos now implemented
    in the pw2wannier90 interface with Quantum ESPRESSO, working
    also in parallel (courtesy F. Thoele (ETHZ, CH), T. Koretsune
    (Riken, JP), L. Paulatto (UPMC Paris))

  • postw90 prints an error message when trying to evaluate a quantity
    that requires a Fermi level, but none has been provided by the user
    (input variable fermi_level now has no default value)

  • Fixed bug in kslice.F90 (trying to plot isoenergy contours colored
    by the spin gave an error message at runtime).

  • Adaptively-refined mesh now implemented correctly for even sizes
    (e.g., 4x4).

  • Fixed bug in the calculation of orbital magnetization in berry.F90

  • Fixed the skip_B1_tests flag, that was ignored

  • Fix to documentation of geninterp: k units were 1/ang and not
    2pi/ang as previously stated; also made names for absolute/fractional
    coordinates consistent with the rest of the code:now 'crystal' or
    'frac' mean fractional coordinates for k-points, 'cart' and
    'abs' mean absolute.

  • Improvements to various Makefiles

  • Renamed make.sys to make.inc to cope with possible issues when this
    file is sent over email (some providers think it's a virus and
    remove it from attachments). If you have already compiled wannier90,
    after updating the version, just rename make.sys to make.inc.

  • Added the use_ws_distance flag to improve the interpolation of
    band structures (courtesy of L. Paulatto, UPMC Paris).

  • Improved the interface with the Z2pack code (courtesy D. Gresch, ETHZ)

New features for developers

  • Added a test-suite, and integrated with GitHub and Travis-CI for
    continuous integration. A number of tests have been added
    (contributed mainly by S. Ponce, Oxford). Also compilation on the
    buildbot test farm at the Oxford Materials Modelling Laboratory
    has been activated.
  • First implementation of the FORD infrastructure for code documentation
    (courtesy D. Gresch, ETHZ).
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