Test Page

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 ($\hbar = m_{e} = e = 1$):

  • Energies are given in Hartree:
(1)
\begin{align} 1 Ha = 2 Ry = 27.21138386(68) eV = 4.35926 10^{-18}\ J \end{align}
  • Lengths are given in Bohr:
(2)
\begin{align} 1 a_{\rm Bohr}\ = 0.52917720859(36) {\buildrel _{\circ} \over {\mathrm{A}}} \ = 0.52917720859(36) 10^{-10} \ m \end{align}
  • Magnetic fields are given in units of
(3)
\begin{align} 1 a.u. = \displaystyle\frac{e}{a_{\rm Bohr}^2}\ = 1717.2445320376\ Tesla. \end{align}

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

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