[QE-users] An error "q not allowed" when running q2r.x

[Paolo Giannozzi]

It works for me (with a different pseudopotential but it doesn't matter:
the error you report cannot be related to the pseudopotential used), at
least in the latest development version

Paolo



On Fri, Nov 5, 2021 at 11:23 PM Ashis Kundu <ashiskundu174 at gmail.com> wrote:

> Dear all,
>
> I have calculated the phonon dispersion of Al with fcc symmetry, and there
> is no issue. Now I have been trying to calculate the phonon dispersion of
> Al with Orthorhombic symmetry using ibrav=10.  I am getting the below error
> when running q2r.x
>  -------------------------------
>     Error in routine init (1):
>      q not allowed
> -------------------------------
> I have also tried some suggested solutions but still getting the error "q
> not allowed." The link is given below
> https://gitlab.com/QEF/q-e/-/issues/153
>
> Note: I have noticed that the celldm(2) is written infinite in the output
> file from phonon calculations, but the ph.x runs successfully.
>
>
> *scf.in <http://scf.in>:*&control
> calculation     = 'scf'
> prefix          = 'Al'
> pseudo_dir      = '../pp'
> outdir          = './'
> wf_collect      = .true.
> /
> &system
> ibrav           = 10
> celldm(1)       = 7.4861
> celldm(2)       = 1.00000000
> celldm(3)       = 1.00000000
> nat             = 1
> ntyp            = 1
> ecutwfc         = 60
> occupations     = 'smearing'
> smearing        = 'mp'
> degauss         = 0.02
> /
> &electrons
> diagonalization = 'david'
> mixing_beta     = 0.7
> conv_thr        = 1.0d-10
> /
> ATOMIC_SPECIES
> Al 26.982 Al.pw-mt_fhi.UPF
> ATOMIC_POSITIONS {crystal}
> Al 0.00 0.00 0.00
> K_POINTS {automatic}
> 15 15 15  0 0 0
>
>
> *ph.in <http://ph.in>:*
> phonon
> &inputph
>   prefix   = 'Al'
>   fildyn   = 'Al.dyn'
>   fildvscf = 'dvscf'
>   ldisp    = .true.
>   epsil    = .false.
>   nq1 = 2
>   nq2 = 2
>   nq3 = 2
>   tr2_ph   =  1.0d-14
>  /
>
> *q2r.in <http://q2r.in>:* &input
>    fildyn = 'Al.dyn'
>     zasr  = 'simple'
>     flfrc = 'Al.fc'
>  /
>
> Please let me know if I am doing anything wrong or if there is any
> solution for "q not allowed" when running q2r.x
>
> Best regards,
> Ashis
>
>
>
>
>
> --
> _____________________________________
> Institute for Advanced Study
> Shenzhen University
> Shenzhen,Guangdong,China
> Ph.: 13143400965
> E-mail: ashiskundu174 at gmail.com
>            k.ashis at szu.edu.cn
> ______________________________________
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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