<div dir="ltr">Hi QE experts,<div><br></div><div>I want to plot the phonon dispersion of Au. I successfully ran pw.x and ph.x. (I am sharing the input files as follows). However, while running q2r.x, I have found the error "

nc already filled: wrong q grid or wrong nr". Would you please see the inputs where I have made any mistakes?<br><div>%%%%%%%%%%%%%%%%%%%</div><div>&CONTROL<br>  calculation = 'scf'<br>  outdir = './out/'<br>  prefix = 'Au'<br>  pseudo_dir = './'<br>/<br>&SYSTEM<br>  degauss = Â 0.01<br>  ecutwfc = Â  100<br>  ibrav = 0<br>  nat = 1<br>  ntyp = 1<br>  occupations = 'smearing'<br>  smearing = 'mp'<br>  nosym = .TRUE.<br>  noinv = .TRUE.<br>/<br>&ELECTRONS<br>  diagonalization='cg'<br>  conv_thr = Â  1.0e-10<br>  mixing_beta = Â  0.4<br>/<br>ATOMIC_SPECIES<br>Au Â  Â  196.966569 Au_ONCV_PBEsol-1.0.upf<br>ATOMIC_POSITIONS crystal<br>Au Â  Â  Â  Â  Â  0.0000000000 Â  Â  Â  0.0000000000 Â  Â  Â  0.0000000000 <br>K_POINTS automatic<br>15 15 15 0 0 0<br>CELL_PARAMETERS angstrom<br>  Â 0.000000235 Â  2.037568691 Â  2.037568574<br>  Â 2.037568691 Â  0.000000117 Â  2.037568574<br>  Â 2.037568691 Â  2.037568574 Â  0.000000000<br></div><div>%%%%%%%%%%%%%%%%%%%</div><div>Ph.x</div><div>&inputph<br>  Â  amass(1) = 196.966569,<br>  Â  prefix = 'Au',<br>  Â  outdir = './out',<br>  Â  ldisp = .true.,<br>  Â  fildyn = 'Au.dyn',<br>  Â  tr2_ph = 1.0d-14,<br>  Â  nq1 = 4,<br>  Â  nq2 = 4,<br>  Â  nq3 = 4<br>/<br></div><div>%%%%%%%%%%</div><div>q2r.x</div><div>&input<br>fildyn = 'Au.dyn'<br>zasr = 'crystal'<br>flfrc = 'Au.fc'<br>/<br></div><div>%%%%%%%%%%%%</div><div> </div><div><br></div><div>The error message while running q2r.x is:</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>  Â  Â task # Â  Â  Â  Â 36 Â  Â  from init : error # Â  Â  Â  Â  1<br>  Â  Â  Â nc already filled: wrong q grid or wrong nr<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Â  Â  Â nc already filled: wrong q grid or wrong nr<br><br><br>Thank you in advance for your time.<br><br>Best</div></div><div>M J Hasan</div><div>PhD student<br>Mechanical Engineering<br>University of Maine</div></div>