Thermal lines and special displacements with YamboPy - Revision history

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2025-10-27T07:42:23Z

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← Older revision		Revision as of 07:42, 27 October 2025
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	~~<span style="color:red">'''THIS TUTORIAL IS FOR INTERNAL USE ONLY'''</span>~~

	~~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. <br>To do this, we use the <code>dos</code> option of <code>matdyn.x</code> together with the <code>nosym</code> flag.~~

	~~&input~~
	~~asr='simple'~~
	~~flfrc='diamond.fc',~~
	~~flfrq='diamond.freq',~~
	~~dos=.true.~~
	~~nosym=.true.~~
	~~fldos='diamond.dos',~~
	~~deltaE=1.d0,~~
	~~nk1=1, nk2=2, nk3=2~~
	/
	~~this will generate a file <code>matdyn.modes</code> that contains all phonon modes, including both eigenvalues and eigenvectors.~~

	~~==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>~~

Davide at 13:41, 12 September 2025

2025-09-12T13:41:34Z

← Older revision		Revision as of 13:41, 12 September 2025
Line 1:		Line 1:
	'''THIS TUTORIAL IS FOR INTERNAL USE ONLY'''		<span style="color:red">'''THIS TUTORIAL IS FOR INTERNAL USE ONLY'''</span>

	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

Attacc: /* Phonon interpolation in the BZ */

2025-09-11T08:49:05Z