Chapter 3 The Full Monty: All Keywords and Capabilities

The present chapter aims to give a comprehensive overview and summary of all input options (keywords) that are available in FHI-aims: a full listing of keywords according to their intended use. In each of the following sections, keywords related to a given class of tasks are grouped together, and then listed according to whether they belong into geometry.in, the general section of control.in, or the species subsection(s) of control.in.

FHI-aims is a computer code under active development. Aside from established, stable and well-tested features, you may also find features that someone is still working on. Such features are marked as “experimental”. If you are interested in using one or more of those features, contact us, and we will try to be of assistance as much as we can.

For the truly curious: All input and output options are managed by the subroutines read_control.f90, read_geo.f90, and read_species_data.f90. In cases of doubt, those subroutines are the ultimate place to determine a keyword’s exact invocation and function.