Tutorials on Quantum Espresso for the Q-MS School 2021
- Run your first SCF calculation for GaAs
- Test convergence of the total energy against the k-point mesh
- Compute the equation of state (energy vs. volume):
- Run a sequence of SCF calculations with different lattice parameter
- Fit to the Murnaghan equation of state (code: ev.x) and compare to experiments
- Compute the bands and the electronic density of states.
- How large is the band gap? Does it compare well to experiments?
- Repeat the band gap calculation using a hybrid functional (HSE): what happens to the band gap?
- Modify the GaAs input file to run SCF for Aluminum: does it work?
- Use smearing to achieve SCF and test k-points convergence
- Compute the equation of state (energy vs. volume) + Murnhagan Fit
- Test the plane waves cutoff
- Test the effect of the smearing
- Compute the bands and the electronic density of states
- Optimize the geometry of an Al (111) slab (4 layers thick)
- Compute the band diagram and the density of states of the slab
Hints:
- Adsorption energy: Eads=E(Al(111)+H2)-E(Al(111))-E(H2)
- Put H2 in atop position (see example NOT CONVERGED!!!)
- Compute E(H2) in the same cell as Al(111)
- Check convergence with PW cutoff and k-points