(version 1.0.0)

**Andrea Dal Corso (SISSA - Trieste)**

- Contents
- 1 Introduction
- 2 People
- 3 Overview
- 4 How do I make a self-consistent calculation?
- 5 How do I plot the band structure?
- 6 How do I plot of the electronic density of states?
- 7 How can I see the crystal structure?
- 8 How can I see the Brillouin zone?
- 9 How can I plot the X-ray powder diffraction spectrum?
- 10 How can I find the space group of my crystal?
- 11 How do I plot the phonon dispersions?
- 12 How do I calculate the vibrational energy, free energy, entropy, and heat capacity?
- 13 How do I calculate the elastic constants?
- 14 How do I calculate the Debye temperature?
- 15 How do I calculate the equilibrium structure?
- 16 How do I calculate the equilibrium structure at a given pressure?
- 17 How do I specify the interval of temperatures that I need?
- 18 How do I calculate the crystal parameters as a function of temperature?
- 19 How do I calculate the thermal expansion?
- 20 How do I calculate the Helmholtz (or Gibbs) free energy as a function of temperature keeping into account the thermal expansion?
- 21 How do I calculate the bulk modulus as a function of temperature?
- 22 How do I calculate the constant pressure heat capacity?
- 23 How do I calculate the electronic heat capacity of a metal?
- 24 How do I calculate the frequency dependent dielectric constant of a material?
- 25 Which is the meaning of the colors in the electronic bands and phonon dispersions plots?
- About this document ...

2018-07-17