Occupation numbers and gaussian smearing

After the energy levels at the various kpoints have been computed, they are occupied with electrons according to their energy.

With the variable occupy_levels you can control the way the occupation numbers are computed.

occupy_levels   normal      occupy up to fermi level, which is common to
                            all kpoints or
occupy_levels   fixed       occupy at each kpoint separately, don't
                            level out
occupy_levels   antiferro   I (David Roundy) don't know what this does,
                            but it is in the code, and apparently does
                            antiferromagntetic filling

Default: occupy_levels normal

You must specify the width of the gaussian smearing IN ELECTRON VOLTS that is done to the energy levels when they are occupied in the flevel subroutine. For insulators, choose a very small number, say 0.001 eV.

Example:

gaussian_smearing 0.1        sets the width of the gaussian to 0.1 eV

Default: gaussian_smearing 0.05