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 temperature range
• 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 elastic constants as a function of temperature?
• 24 How do I calculate the electronic heat capacity of a metal?
• 25 How do I calculate the frequency dependent dielectric constant of a material?
• 26 Which is the meaning of the colors in the electronic bands and phonon dispersions plots?
• About this document ...