Test Page 2

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.

Element: input

The xml element input is the root element of the exciting input file. It must contain the element structure and the element groundstate. Find a minimal input file instance described here.

XPath: /input

List of attributes: scratchpath, xsltpath

Element: title

Title of the input file.

Type: string
XPath: /input/title

Element: convert

Type: no content
XPath: /input/convert

List of attributes: target

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