In order to perform an exciting calculation an XML input file called input.xml must be provided.
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 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 of the element defines which exchange-correlation potential is used in the self-consistent calculation.
The input file of an exciting calculation is named input.xml. A simple example for an input file can be found here. The input file input.xml must be a valid XML file and it must contain the root element .
- Unless explicitly stated otherwise, exciting uses atomic units (ħ = me = e = 1):
- Energies are given in Hartree: 1 Ha = 2 Ry = 27.21138386(68) eV = 4.35926 10-18 J.
- Lengths are given in Bohr: 1 aBohr = 0.52917720859(36) Å = 0.52917720859(36) 10-10 m.
- Magnetic fields are given in units of 1 a.u. = e [aBohr]-2 = 1717.2445320376 Tesla.
- The electron charge e is positive, so that the atomic numbers Z are negative.
The XML elementis the root element of the exciting input file. It must contain at least the elements , , and , each of them must be present only one time.
The path to the scratch space where the eigenvector related files, EVECFV.OUT, EVECSV.OUT, and OCCSV.OUT will be written. If the local directory is accessed via a network thencan be set to a directory on a local disk. The default value is the working directory, i.e., the directory where the program is started.
This attributes tells if a parallel job has a shared file system. Set it to false if the processes of the job do not share a common file system. It gives exciting a chance to adapt the file IO accordingly
The title of the input file, e.g., "Ground-State Calculation for Aluminum".
The keywords tag can contain a space separated list of keywords classifying the calculation for archiving purposes. It is not used by the exciting program.
The following elements can occur more than once in the input file. There for they are listed separately.
The Input definition uses derived data types. These are described here.