Introduction¶

The periodic DFT program BAND can be used for calculations on periodic systems, i.e. polymers, slabs and crystals. It uses Density Functional Theory (DFT) in the Kohn-Sham approach. BAND shares many of the core algorithms with ADF, although important differences remain (a noteworthy difference is that BAND uses numerical atomic orbitals as basis functions).

This User’s Manual describes how to use the program, how input is structured, what files are produced, and so on. The Examples section explains the most popular features in detail, by commenting on the input and output files in the $ADFHOME/examples/band directory.

Where references are made to the operating system (OS) and to the file system on your computer the terminology of UNIX type OSs is used.

The installation of BAND is explained in the Installation manual. There you can also find information about the license file, which you need to run the program.

Graphical User Interface (GUI) tutorials: GUI overview tutorials, BAND-GUI tutorials

This manual and other documentation is available at http://www.scm.com. As mentioned in the license agreement, it is mandatory, for publications in which BAND has been used, to cite the lead references.