2010 Practice

#1

1. Use VASP to calculate C, Si, and Fe atoms in a cubic box and plot each orbital with GopenMol.
2. Use PWscf to calculate the same and plot each orbital with XCrySDen.

#2

1. Use a pseudopotential generation code and perform PWscf calculations
2. Compare them with Practice #1

#3

1. Calculate total energy variations of H2, N2, O2 (singlet and triplet), and CO as a function of bond length using VASP and PWscf.
2. Calculate vibrational frequencies (and zero point energies).

#4

1. Generate the Si diamond structure and calculate E vs volume using either VASP or PWscf. Also obtain DOS and band structure of Si.
2. Generate GaAs (Zinc Blende) and GaAs (Wurtzite) structures and compare the energy vs volume curves. Also calculate DOS and band structure.

#5

1. Calculate Energy vs Lattice constant curve of graphene
2. Calculate DOS and Band structure of graphene