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Contents
THERMO_PW Tutorial
(version 1.1.0)
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 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 ...
2019-03-06