fcc Cu, band-structure

To calculate the bandstructure of bulk Cu we:

  • created a new directory and copied: inp, enpara, sym.out, cdn1
  • edited the input-file by setting the band-parameter to "T"
  • edited the input-file to choose a appropriate no of k-points
  • ran fleur

~/bin/fleur.x

  • to adjust the Fermi-energy, we calculated the difference of the output Fermi energy in the bulk calculation and the Fermi energy obtained with the k-points used for the bandstructure calculation. This difference was converted to eV and included as shift in the band.gnu file.
  • executed the gnuplot-script to create a ps-file

gnuplot band.gnu > bands.ps

The result might look like

Cu_bandstructure

You might also want to look at the Band Structure page.