## Core spectrum calculations for EELS

In the `output`

section of the Fleur input file it can be specified that a core spectrum has to be calculated. For
this `output/@coreSpec`

has to be set to `T`

and in the `output`

section the optional element `coreSpectrum`

has
to be defined in analogy to the following example:

```
<coreSpectrum eKin="300.0" atomType="1" lmax="2" edgeType="L"
eMin="-1.0" eMax="15.0" numPoints="17" nqphi="10"
nqr="10" alpha_Ex="0.024" beta_Ex="0.050"
I_initial="155" verbose="T">
<edgeIndices> 3 </edgeIndices>
</coreSpectrum>
```

Attribute | Description |
---|---|

eKin | The kinetic energy of the incoming electron in units of keV. The relativistic correction term, which was shown to be important (see PhD thesis of Kevin Jorissen ), is proportional to eKin. |

atomType | This is the index of the atom group for which the EELS is to be calculated. |

lmax | Maximum value of the angular momentum to be considered in the EELS calculation. By setting it to a reasonably low value (e.g. 2 or 3), the calculation is significantly faster in comparison with no lmax restriction. |

edgeType | The edge selection: K, L, M, ... |

eMin | The bottom edge of the energy interval with respect to the Fermi energy for which the EELS is calculated. |

eMax | The top edge of the energy interval with respect to the Fermi energy for which the EELS is calculated. |

numPoints | Number of points in the [eMin,eMax] interval for which the EELS is calculated.. |

nqphi | Number of angular divisions of the q-mesh, optional, standard value: 10 |

nqr | Number of radial divisions of the q-mesh, optional, standard value: 10 |

alpha_Ex | Experimental convergence semi-angle in rad, optional, standard value: 0.024 |

beta_Ex | Experimental collection semi-angle in rad, optional, standard value: 0.05 |

I_initial | Initial intensity of the incoming electron beam, optional, standard value: 155 |

verbose | Verbose output is produced, optional, standard value: F |

In the `edgeIndices`

element a list of space separated indices has to be provided.