Thermal lines and special displacements with YamboPy: Difference between revisions
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'''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 | ||
Latest revision as of 13:41, 12 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.
To do this, we use the dos option of matdyn.x together with the nosym 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 matdyn.modes that contains all phonon modes, including both eigenvalues and eigenvectors.
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)