Tutorial 1: with a grain of salt

According to any freshmen chemistry textbook, in NaCl one electron is transferred from the Sodium to the Chlorine. The occupied 3p states form the valence band, while the empty sodium states hybridize into a conduction band. We will put these idealized ideas to the test.

This tutorial will teach you how to:

• define the geometry of a NaCl crystal
• run the calculation
• view the band structure
• view an orbital for a particular band and k-point
• view the (partial) density of states
• view the deformation density
• view the atomic charges

The BAND-GUI has been designed to be a lot like the ADF-GUI. This makes it much easier for users to use both programs. To avoid repetition, the BAND-GUI tutorial assumes that you are familiar with some basic usage of the ADF-GUI. If you do not know how to rotate, translate, zoom etc within the ADF-GUI, please read through the first ADF-GUI tutorial before starting with this BAND-GUI tutorial. Even better: try using the ADF-GUI yourself. You can get a demo-license for this purpose if needed.