Thermal lines and special displacements with YamboPy: Difference between revisions

From The Yambo Project
Jump to navigation Jump to search
(Blanked the page)
Tag: Blanking
 
(5 intermediate revisions by 2 users not shown)
Line 1: Line 1:
'''THIS TUTORIAL IS FOR INTERNAL USE ONLY'''


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. <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==
=== 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>
<ref name='monserrat'>[https://arxiv.org/abs/1512.06377 Vibrational averages along thermal lines],
Bartomeu Monserrat, Phys. Rev. B '''93''', 014302 (2016)</ref>
<ref name='marios'>[https://arxiv.org/abs/1912.10929 Theory of the special displacement method for electronic structure calculations at finite temperature],
Marios Zacharias, Feliciano Giustino, Phys. Rev. Research '''2''', 013357 (2020)</ref>
</references>

Latest revision as of 07:42, 27 October 2025

Retrieved from "https://wiki.yambo-code.eu/wiki/index.php?title=Thermal_lines_and_special_displacements_with_YamboPy&oldid=9186"