<div>Dear QE users and developers,</div><div><br></div><div>I am facing a q2r error: "q not allowed" when I ran q2r.x (QE 6.3) in a series of steps in phonon dispersion calculations. I searched the maillist but could not find out a clear answer on "how-to-remove-this-error". My inputs are shown below. Could you please give me a clear solution?</div><div><br></div><div>INPUT 1: Se_bcd.vc.inp</div><div><br></div><div> &CONTROL<br>                 calculation = 'vc-relax' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = './' ,<br>                  pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>                       nstep = 100,<br>                      prefix = 'Se_bcd' ,<br>                     disk_io = 'high' ,<br> /<br> &SYSTEM<br>                       ibrav = 8,<br>                   celldm(1) = 8.137636,<br>                   celldm(2) = 0.7923,<br>                   celldm(3) = 3.1,<br>                         nat = 3,<br>                        ntyp = 1,<br>                     ecutwfc = 41 ,<br>                     ecutrho = 180 ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.05D0 ,<br>                    smearing = 'methfessel-paxton' ,<br>                    vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1d-8 ,<br>                 mixing_beta = 0.3D0 ,<br>             diagonalization = 'david' ,<br> /<br> &IONS<br>                ion_dynamics = 'bfgs' ,<br> /<br> &CELL<br>               cell_dynamics = 'bfgs' ,<br>                 cell_dofree = '2Dxy' ,<br> /<br>ATOMIC_SPECIES<br>   Se   78.96100  Se.pbe-van.UPF <br>ATOMIC_POSITIONS (angstrom)<br>Se       1.473000000   1.700088386   0.866948117<br>Se       0.000000000   0.000000000   0.000000000    0   0   0<br>Se       2.840000000   1.700051575  -0.870383743<br>K_POINTS automatic <br>  12 12 1   0 0 0 <br><br></div><div>INPUT 2:  Se.ph.disp.inp</div><div>Phonon dispersions for Se<br> &inputph<br>  tr2_ph=1.0d-14,<br>  prefix='Se_bcd',<br>  outdir='./',<br>  alpha_mix(1)=0.15,<br>  fildyn='Se_bcd.disp.dyn',<br>  ldisp=.true.,<br>  nq1=8, nq2=8, nq3=1,<br> /<br><br></div><div>INPUT 3: q2r.in</div><div> &input<br>  zasr='simple',  fildyn='Se_bcd.disp.dyn', flfrc='Se881.fc', loto_2d=.true.,<br> /<br><br></div><div>Jibiao Li</div><div>Yangtze Normal University, Chongqing, China</div><div><br></div>