Efficiency in BAND

There are several unique features to BAND. In contrast to plane wave codes, BAND can do true slab calculations with an infinite vacuum on both sides, so that no super cells are needed. When it comes to basis sets, BAND has the option to add numerical atomic orbitals (exact solutions for the free atom) to the basis set, and these are even better than STOs. Furthermore, each basis function can be confined to limit its range to improve the linear scaling of the program.

• numerical atomic orbitals and STO's
• true slab calculations
• Code is parallelized

Links

BAND: BAND User's Guide
Examples: BAND
BAND-GUI: reference manual, tutorial