[QE-users] q2r error: q not allowed in phonon dispersion calculations

[jibiaoli]

Dear QE users and developers,


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?


INPUT 1: Se_bcd.vc.inp


 &CONTROL
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/jibiaoli/pseudo/' ,
                       nstep = 100,
                      prefix = 'Se_bcd' ,
                     disk_io = 'high' ,
 /
 &SYSTEM
                       ibrav = 8,
                   celldm(1) = 8.137636,
                   celldm(2) = 0.7923,
                   celldm(3) = 3.1,
                         nat = 3,
                        ntyp = 1,
                     ecutwfc = 41 ,
                     ecutrho = 180 ,
                 occupations = 'smearing' ,
                     degauss = 0.05D0 ,
                    smearing = 'methfessel-paxton' ,
                    vdw_corr = 'grimme-d2' ,
 /
 &ELECTRONS
                    conv_thr = 1d-8 ,
                 mixing_beta = 0.3D0 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
 &CELL
               cell_dynamics = 'bfgs' ,
                 cell_dofree = '2Dxy' ,
 /
ATOMIC_SPECIES
   Se   78.96100  Se.pbe-van.UPF 
ATOMIC_POSITIONS (angstrom)
Se       1.473000000   1.700088386   0.866948117
Se       0.000000000   0.000000000   0.000000000    0   0   0
Se       2.840000000   1.700051575  -0.870383743
K_POINTS automatic 
  12 12 1   0 0 0 


INPUT 2:  Se.ph.disp.inp
Phonon dispersions for Se
 &inputph
  tr2_ph=1.0d-14,
  prefix='Se_bcd',
  outdir='./',
  alpha_mix(1)=0.15,
  fildyn='Se_bcd.disp.dyn',
  ldisp=.true.,
  nq1=8, nq2=8, nq3=1,
 /


INPUT 3: q2r.in
 &input
  zasr='simple',  fildyn='Se_bcd.disp.dyn', flfrc='Se881.fc', loto_2d=.true.,
 /


Jibiao Li
Yangtze Normal University, Chongqing, China
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