Hello,
q2r does Fourier transform of the dynamical matrices: it can only work
with a uniform grid of q-points (ldisp=.true.)
If a subset of your q-points form a regular grid, or at least the
irreducible wedge of one, you can extract those dynamical matrices,
eventually generate the stars with q2qstar.x and then feed them to q2r.x
hth
On 18/09/2022 15:14, Aleksandra Oranskaia wrote:
Dear QE-community,
Can please someone suggest the input for q2r.x for the following case:
ph.x input
&inputph
...
ldisp = .False., qplot = .True.
...
/
5
0.5 0.5 0.5 1 !1st
0.25 0.25 0.25 1
0.0 0.0 0.0 1 !2nd
0.25 0.25 0.0 1
0.5 0.5 0.0 1 !3rd
How to feed them q2r.x? I want to continue with the phonon bands
exactly in between (0.5 0.5 0.5) - (0.0 0.0 0.0) - (0.5 0.5 0.0) using
the calculation for five q-points, but am stuck with the q2r input.
I tried this (and other options) but it did not work:
&input
...
/
1 1 1
5
file.G1
file.G2
file.G3
file.G4
file.G5
I will be very happy with the hints. Thank you!
--
Best wishes,
Al., phd candidate in chemical sciences
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
https://cpms.kaust.edu.sa/
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Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
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http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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