2.2 Main Options

In the sections and chapters below all keys are discussed in detail. The keywords are typed in small capitals, subkeys in italic small capitals. Schematic examples illustrate how the keys are used, and which keys are block keys or general keys.

Structures like 'key=value' should be read as: type 'key=' as such, followed by a suitable value.

Different allowed / eligible values are separated by a bar (|).

Brackets {} around an item, argument, or value indicate that it is optional.

We proceed with a discussion of the most important keys: keys to set the precision of the calculation, keys to regulate the model Hamiltonian (in particular the Density Functional) and keys to specify and control the run type.