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Contents
Contents
T
HERMO
_
PW
Tutorial
(v.2.2.0)
Andrea Dal Corso (SISSA - Trieste)
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 temperature-dependent elastic constants while relaxing internal degrees 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 How do I calculate the piezoelectric tensor?
1.29 How do I calculate the pyroelectric tensor?
1.30 How do I calculate the internal coordinates as a function of temperature?
1.31 How do I calculate the piezoelectric tensor as a function of temperature?
1.32 How do I calculate the piezoelectric tensor for each geometry?
1.33 How do I calculate temperature-dependent elastic constants at constant electric displacement?
1.34 Which is the meaning of the colors in the electronic bands and phonon dispersions plots?
1.35 How do I specify a custom path for plotting the electronic bands and phonon dispersions?
1.36 How do I specify the plane of
k
-points when I set the flag
q2d=.TRUE.
?
About this document ...
2026-08-13
