GROUP THEORY SYMBOL

GOFermiEnergy

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

DetailsDetails

  • 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.
  • This option is used by: GTDensityOfStates bullet GTDensityOfStatesPlot

ExamplesExamplesopen allclose all

Basic Examples  (2)Basic Examples  (2)

First load the package:

In[1]:=
Click for copyable input
In[2]:=
Click for copyable input

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

In[3]:=
Click for copyable input

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

GTDensityOfStates

A starting point for FindRoot is explicitely provided.

In[4]:=
Click for copyable input
Out[4]=

GTDensityOfStatesPlot

Calculate the k-points in the irreducible wedge.

In[1]:=
Click for copyable input

Calculate and store the bands in temporary location.

In[2]:=
Click for copyable input
In[3]:=
Click for copyable input

Read the bands from file and calculate the DOS.

In[4]:=
Click for copyable input
In[5]:=
Click for copyable input
In[6]:=
Click for copyable input
Out[6]=
Top