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THERMO_PW Tutorial
(v.1.5.0)

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 atomic B-factor of a solid?
14 How do I calculate the elastic constants?
15 How do I calculate the Debye temperature?
16 How do I calculate the equilibrium structure?
17 How do I calculate the equilibrium structure at a given pressure?
18 How do I specify the temperature range
19 How do I calculate the crystal parameters as a function of temperature?
20 How do I calculate the thermal expansion?
21 How do I calculate the Helmholtz (or Gibbs) free energy as a function of temperature keeping into account the thermal expansion?
22 How do I calculate the bulk modulus as a function of temperature?
23 How do I calculate the constant pressure heat capacity?
24 How do I calculate the elastic constants as a function of temperature?
25 How do I calculate the electronic heat capacity of a metal?
26 How do I calculate the thermal expansion of a metal accounting for the free energy due to the electronic excitations?
27 How do I calculate the elastic constants of a metal accounting for the free energy due to the electronic excitations?
28 How do I calculate the frequency dependent dielectric constant of a material?
29 How do I calculate the frequency dependent reflectivity of a material?
30 Which is the meaning of the colors in the electronic bands and phonon dispersions plots?
About this document ...

2021-07-20

THERMO_PW Tutorial (v.1.5.0)

THERMO_PW Tutorial
(v.1.5.0)