THERMO_PW Tutorial

(v.1.8.1)

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

- Contents
- Introduction

- 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 frequency dependent dielectric constant of a material?
- 1.26 How do I calculate the frequency dependent reflectivity of a material?
- 1.27 Which is the meaning of the colors in the electronic bands and phonon dispersions plots?

- About this document ...

2023-05-05