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