This web page lists all elements and attributes that can be used in the input file of an exciting calculation:
- elements are defined according to the general XML conventions. Example: The element groundstate is used to set up a self-consistent calculation of the ground-state energy.
- attributes are defined according to the general XML conventions. An attribute is always connected to an element. In exciting an attribute generally specifies a parameter or a set of parameters which are connected to the corresponding element. Example: The attribute xctype of the element groundstate defines which exchange-correlation potential is used in the self-consistent calculation.
The input file of an exciting calculation is named input.xml . It must be a valid XML file, and it must contain the root element input .
Unless explicitly stated otherwise, exciting uses atomic units:
- Energies are given in Hartree.
- Lengths are given in Bohr.
- Magnetic fields are given in atomic units.
Note: The electron charge is positive, so that the atomic numbers Z are negative.