Thermal lines and special displacements with YamboPy: Difference between revisions
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In this tutorial we show how to generate Thermal Lines<ref name='monserrat'/>. and Special Displacements<ref name="marios"/> with YamboPy and then use them | In this tutorial we show how to generate Thermal Lines<ref name='monserrat'/>. and Special Displacements<ref name="marios"/> with YamboPy and then use them | ||
to calculate different properties at finite temperature. | to calculate different properties at finite temperature. <br>We will start from phonon calculations, interpolation of phonon modes, generation | ||
of thermal lines/special displacements supercells and finally calculation of electronic properties ad finite temperature.<br> | |||
This tutorial requires a deep knowledge of phonon calculations, and the study of Refs.<ref name='monserrat'/>,<ref name="marios"/>. | |||
==Phonons== | ==Phonons== | ||
=== Phonon calculation === | |||
[ | In order to generate Thermal-lines or Special Displacements we need a converged phonon calculation. We will take as example bulk Diamond. <br> | ||
In the file [https://www.attaccalite.com/tutorials_yambo/Diamond_Phonons.tgz Diamond_Phonons.tgz] you will find all inputs to generate phonon band | |||
structure report below: | |||
[[File:Diamond_phonons.png|500px | center]] | |||
Notice that calculations are not fully converged but the selected parameters are enough to get positive and reasonable phonons for the Diamond. | |||
=== Phonon interpolation in the BZ === | |||
Now that you calculated phonons, you have to interpolate them on a regular grid in the full Brillouin zone, that later will be used | |||
to general supercells and displace atoms. | |||
==Thermal-lines/Special Displacements== | |||
==References== | ==References== | ||
Latest revision as of 11:50, 8 September 2025
THIS TUTORIAL IS FOR INTERNAL USE ONLY
In this tutorial we show how to generate Thermal Lines[1]. and Special Displacements[2] with YamboPy and then use them
to calculate different properties at finite temperature.
We will start from phonon calculations, interpolation of phonon modes, generation
of thermal lines/special displacements supercells and finally calculation of electronic properties ad finite temperature.
This tutorial requires a deep knowledge of phonon calculations, and the study of Refs.[1],[2].
Phonons
Phonon calculation
In order to generate Thermal-lines or Special Displacements we need a converged phonon calculation. We will take as example bulk Diamond.
In the file Diamond_Phonons.tgz you will find all inputs to generate phonon band
structure report below:
Notice that calculations are not fully converged but the selected parameters are enough to get positive and reasonable phonons for the Diamond.
Phonon interpolation in the BZ
Now that you calculated phonons, you have to interpolate them on a regular grid in the full Brillouin zone, that later will be used to general supercells and displace atoms.
Thermal-lines/Special Displacements
References
- ↑ 1.0 1.1 Vibrational averages along thermal lines, Bartomeu Monserrat, Phys. Rev. B 93, 014302 (2016)
- ↑ 2.0 2.1 Theory of the special displacement method for electronic structure calculations at finite temperature, Marios Zacharias, Feliciano Giustino, Phys. Rev. Research 2, 013357 (2020)