Dear Aleksandra,
I suggest the following.
For ph.x:
Title line
&INPUT
outdir = 'your output dir'
prefix = 'must be the prefix of your pw.x input'
ldisp=.true.
nq1=4
nq2=4
nq3=4
/
For q2r.x:
&INPUT
fildyn='matdyn' ! the prefix of the dynamical matrices produced by ph.x
flfrc='name.ifc' ! any output name for the IFC file
zasr='crystal' ! or any acoustic sum rule you want
/
For matdyn.x
&INPUT
asr='crystal' ! the same acoustic sum rule used in q2r
flfrc='name.ifc' ! the output file of qr2.x
q_in_band_form=.true.
/
3
0.5 0.5 0.5 n1 ! n1 is the number of points you want in between 0.5 0.5
0.5 and 0.0 0.0 0.0
0.0 0.0 0.0 n2 ! n2 is the number of points you want in between 0.0 0.0
0.0 and 0.5 0.5 0.0
0.5 0.5 0.0 1
Best regards,
Em dom., 18 de set. de 2022 às 10:15, Aleksandra Oranskaia <
aleksandra.oransk...@kaust.edu.sa> escreveu:
> 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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_______________________________________________
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
https://lists.quantum-espresso.org/mailman/listinfo/users
