Introduction¶

Amsterdam Density Functional Band-structure program (BAND) can be used for calculations on periodic systems, i.e. polymers, slabs and crystals, and is supplemental to the molecular ADF program for non-periodic systems. It employs density functional theory in the Kohn-Sham approach. BAND is very similar to ADF in the chosen algorithms, although important differences remain. Like ADF, BAND makes use of atomic orbitals, it can handle elements throughout the periodic table, and has several analysis options available. Unlike ADF, BAND can use numerical atomic orbitals, so that the core is described very accurately. Because of the numerical orbitals BAND can calculate accurate total energies. Furthermore it can handle basis functions for arbitrary l-values.

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

This User’s Guide 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.

This guide 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.