GroupTheory`
GroupTheory`

GOFermiEnergy

GOFermiEnergy

is an option to decide if the Fermi energy is calculated after the calculation of the density of states (DOS).

Details and Options

  • The accuracy of the determination of the Fermi energy depends on the accuracy of the DOS calculation.
  • Typical values for GOFermiEnergy are:
  • 0Fermi energy not calculated
    nelbands are filled by nel electrons. (Note: DOS is calculated per spin direction)
    {nel,e0}additionally a starting energy point e0 for the search of the Fermi energy by means of FindRoot is provided.

Examples

Basic Examples  (2)

First load the package:

The DOS of Cu is used as an example. Read and parametrize the Hamiltonian.

The electron configuration is , i.e. the Fermi energy has to be found with 5.5 electrons.

GTDensityOfStates

A starting point for FindRoot is explicitly provided.

GTDensityOfStatesPlot

Calculate the k-points in the irreducible wedge.

Calculate and store the bands in temporary location.

Read the bands from file and calculate the DOS.