ABINIT Discussion Forums

Hi there

As a test calculation I have relaxed a Silicon slab with vacuum to confirm the Si(001)-(2x1) surface reconstruction. I have also calculated the projected band structure around the reduced Brillouin Zone for this structure, showing the presence of surface states. Now is it possible to select a band that represent one of the surface states and calculate the charge associated so as to produce the contour lines around the atom. Can someone help me with this.

I can use cut3d to show the total charge density distribution but am unsure if I can select a certain band.

Best wishes

From cut3d you can select any given band at any kpt that you want, and save in various formats. Of course you have to tell it which band you want to save, I usually end up saving a few near the band edge and plotting them (in xcrysden), then I begin to a get a feel for the system.