[QE-users] q2r with qplot

[Marcelo Falcão de Oliveira]

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.oranskaia at 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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-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.falcao at usp.br
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Fax: (16) 3373-9590
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