Questions tagged [phonon-dispersion]
Questions relating to phonon dispersions - the relationship between the phonon frequency and its wave vector.
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Phonon dispersion calculation error
I am getting the following error
error in routine phq_readin (1):
reading xq
I don't understand what is this error about.
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Interpreting Phonon calculations for 2D materials [closed]
What is the meaning of phonon calculation in 2D materials? And is it enough to predict the stability of materials based on positive phonon only?
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can anyone please explain what is meaning of band.conf , mesh.conf and pdos.conf in phonon calculation?
Can anyone please explain, what is the physical meaning of band.conf, mesh.conf and pdos.conf in phonon calculation?
if it is possible please explain about tags used in it.
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How to determine LA/TA, ZA/ZO and LO/TO by PHONOPY
I would like to ask how to use PHONOPY to define which band is LO, TO or LA, TA, or ZO or ZA.
I attach a picture from https://iopscience.iop.org/article/10.1088/0953-8984/28/10/103005
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Are there other kinds of stability of materials? How to demonstrate that with computation approaches?
I have known some kinds of stability of materials, such as:
Mechanical stability;
Dynamical stability;
Thermal stability
In particular, they can be studied with first-principles computational ...
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Phonon dispersion and phonon DOS
A follow up question for this question. What are the different properties that can be deduced from a phonon dispersion curve and Phonon DOS? Also if possible explain how to deduce them?
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Phonon Calculations for Bilayer 2D systems
I am facing problems in calculating the phonon band structure for bilayer 2D systems. While the band structure mostly shows positive frequencies for the 1 layer system, going to 2 layers makes some ...
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Can we do anything to reduce the number of displacements in a frozen phonon lattice dynamics study?
I realize that the more ordered the supercell is, the lower the number of displacements. Perhaps, we could say the same with respect to symmetry.
Is there anything that can be done to reduce the ...
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What do phonon dispersion (or lattice dynamics) studies include?
I use the codes phonopy and phonopy-qha for phonon dispersion studies. phonopy-qha gives ...
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