Release 2017

In comparison to BAND 2016, the BAND 2017 release offers the following new functionality:

  • NEGF
  • Response for 2D (for NEWRESPONSE)
    • Dielectric function for thin films.
  • Response for 1D and 3D (for NEWRESPONSE)
    • Enhanced performance for non-symmetric systems.
    • Improved stability for systems with many bands.
  • Restart from a smaller basis set
    • Restart a difficult to converge TZP calculation from a SZ one.
    • Restart from the density matrix, useful for NEGF.
  • OEP for meta-GGA
    • Option for the purists.
  • Basis sets
    • 1s frozen core basis sets added for the elements: Al, Si, P, S, Cl, and Ar
  • Band structure:
    • Fat-Bands for band structure analysis
    • Labels for high-symmetry k-points
    • New BandStructure visualization module
  • Phonons
    • Implemented isotopic shift (Atomic masses)
    • Adjusted automatic K-space integration: significant speeds-up for phonons calculations with large supercells
    • Two-sided numerical differentiation improves the precision of phonon calculations
  • Default settings changed
    • Band Structure and DOS no longer computed by default
    • element 113 is named Nihonium (Nh) instead of Ununtrium (Uut),
    • element 115 is named Moscovium (Mc) instead of Ununpentium (Uup),
    • element 117 is named Tennessine (Ts) instead of Ununseptium (Uus), and
    • element 118 is named Oganesson (Og) instead of Ununoctium (Uuo), following IUPAC

Apart from this new functionality and performance improvements, certain bugs have been fixed.