All final energies should be written in your notebook or logbook!

  • Change the exchange-correlation functional from PBE to PW91 and rerun nitrogen atom. Compare the energies in two calculations.
  • Run all atoms Hydrogen through Argon in separate directories and note down the final converged energies. Make sure that the SCF process is converged in each case.
  • Run all atoms again. But now using the  PW91 functional.
  • Calculate the first ionization potential of all atoms. The first ionization potential of an atom is the energy required to remove an outermost electron from it. It can be calculated from the total energy difference of the neutral atom and its singly charged atom.

You should compare your results with those listed on the next page.