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