The H6 polymer

In this section you will calculate the wavefunction and the band structure for the hydrogen polymer with 6 atoms in the periodic cell, H6.

Exercise 1: Start DLVisualize, run a CRYSTAL calculation for the H6 polymer: H6_polymer.inp

Exercise 2: Run a CRYSTAL properties calculation of the band structure for the H6 polymer.

In the CRYSTAL Bands panel, type the coordinates of the points (note that the coordinates are expressed in unit of the reciprocal lattice vector):

  1. How many bands are visualised in the band structure?
  2. What are the differences between the current band structure and the one obtained for the H polymer?

Index Next