Questions tagged [q-points]
For questions regarding $\mathbf{q}$-points in the Brillouin zone of phonon calculations.
9
questions
8
votes
1
answer
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Should all q-points in the first Brillouin zone be sampled in phonon density of states calculations?
For electronic density of states (DoS) calculations with VASP, it is recommended that VASP's internal symmetry routine is turned ...
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7
votes
1
answer
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Can we translate vibrational frequencies at q-points to vibrational frequencies of atoms?
Lattice dynamics codes like phonopy output vibrational frequencies at q-points. Can we get data of vibrational frequencies for each of the atoms in the supercell? (...
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6
votes
1
answer
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Best practice(s) for q-points convergence in phonon density of states calculations
The answer can be a complete description of all the things we must be attentive to while converging q-points.
A peculiar thing that I feel contradicted about: Generally, we don't take an equal # of k-...
- 5,195
6
votes
0
answers
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Odd/even q-point mesh in harmonic phonon density of states (DoS) calculations [closed]
Total DoS for two different q-point grids, $100\times100\times100$ and $101\times101\times101$, are graphed above. The DoS for $63\times63\times63$, $65\times65\times65$, $71\times71\times71$, $72\...
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5
votes
1
answer
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VASPKIT and SeeK-path recommend different paths. Which one to choose?
I want to get the phonon density of states for a monolayer MoS2. For this, I need phonon dispersion curves, and to choose a path where to compute phonons.
VASPKIT recommends Γ-M-K-Γ
SeeK-path ...
4
votes
0
answers
95
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Creating a QPOINTS File for Phonon Calculations in VASP
How to construct a QPOINTS file for phonon calculations in VASP, and when is it employed instead of KPOINTS during a VASP standard run for phonon calculations? Could anyone also provide the preferred ...
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4
votes
0
answers
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q-points weighting factor in QE [closed]
When using Quantum Espresso to perform phonon calculations, one can specify a grid of q-point using ldisp=.true. (Monkhorst-Pack grid)
If I ask for a AxBxC grid, the code will reduce this grid taking ...
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2
votes
0
answers
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What's the origin of the error "q not allowed" in q2r.x usepackage?
I have calculated the phonon dispersion on the single-cell level with Quantum ESPRESSO with using this procedure:
at first I performed a self consistent field calculation:
...
- 407
0
votes
0
answers
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Unit conversion of q point (from iku to 1/a.u.) in yambo
Here are some necessary info about direct lattice and reciprocal lattice from yambo output file:
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