Contents

• Introduction
  • 0.1 People
  • 0.2 Overview
  
  
• 1. Howtos
  • 1.1 How do I make a self-consistent calculation?
  • 1.2 How do I plot the band structure?
  • 1.3 How do I plot the electronic density of states?
  • 1.4 How can I see the crystal structure?
  • 1.5 How can I see the Brillouin zone?
  • 1.6 How can I plot the X-ray powder diffraction spectrum?
  • 1.7 How can I find the space group of my crystal?
  • 1.8 How do I plot the phonon dispersions?
  • 1.9 How do I calculate the vibrational energy, free energy, entropy, and heat capacity?
  • 1.10 How do I calculate the atomic B-factor of a solid?
  • 1.11 How do I calculate the elastic constants?
  • 1.12 How do I calculate the Debye temperature?
  • 1.13 How do I calculate the equilibrium structure?
  • 1.14 How do I calculate the equilibrium structure at a given pressure?
  • 1.15 How do I specify the temperature range
  • 1.16 How do I calculate the crystal parameters as a function of temperature?
  • 1.17 How do I calculate the thermal expansion?
  • 1.18 How do I calculate the Helmholtz (or Gibbs) free energy as a function of temperature keeping into account the thermal expansion?
  • 1.19 How do I calculate the bulk modulus as a function of temperature?
  • 1.20 How do I calculate the isobaric heat capacity?
  • 1.21 How do I calculate the elastic constants as a function of temperature?
  • 1.22 How do I calculate the electronic heat capacity of a metal?
  • 1.23 How do I calculate the thermal expansion of a metal accounting for the free energy due to the electronic excitations?
  • 1.24 How do I calculate the elastic constants of a metal accounting for the free energy due to the electronic excitations?
  • 1.25 How do I calculate the temperature dependent elastic constants of a solid relaxing the internal degree of freedom?
  • 1.26 How do I calculate the frequency dependent dielectric constant of a material?
  • 1.27 How do I calculate the frequency dependent reflectivity of a material?
  • 1.28 Which is the meaning of the colors in the electronic bands and phonon dispersions plots?
  • 1.29 How do I specify a custom path for plotting the electronic bands and phonon dispersions?
  • 1.30 How do I specify the plane of k-points when I set the flag q2d=.TRUE.?
  
  
• About this document ...