[QE-users] Error in q2r.x

[Md. Jahid Hasan Sagor]

Hi QE experts,

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?
%%%%%%%%%%%%%%%%%%%
&CONTROL
  calculation = 'scf'
  outdir = './out/'
  prefix = 'Au'
  pseudo_dir = './'
/
&SYSTEM
  degauss =  0.01
  ecutwfc =   100
  ibrav = 0
  nat = 1
  ntyp = 1
  occupations = 'smearing'
  smearing = 'mp'
  nosym = .TRUE.
  noinv = .TRUE.
/
&ELECTRONS
  diagonalization='cg'
  conv_thr =   1.0e-10
  mixing_beta =   0.4
/
ATOMIC_SPECIES
Au     196.966569 Au_ONCV_PBEsol-1.0.upf
ATOMIC_POSITIONS crystal
Au           0.0000000000       0.0000000000       0.0000000000
K_POINTS automatic
15 15 15 0 0 0
CELL_PARAMETERS angstrom
   0.000000235   2.037568691   2.037568574
   2.037568691   0.000000117   2.037568574
   2.037568691   2.037568574   0.000000000
%%%%%%%%%%%%%%%%%%%
Ph.x
&inputph
    amass(1) = 196.966569,
    prefix = 'Au',
    outdir = './out',
    ldisp = .true.,
    fildyn = 'Au.dyn',
    tr2_ph = 1.0d-14,
    nq1 = 4,
    nq2 = 4,
    nq3 = 4
/
%%%%%%%%%%
q2r.x
&input
fildyn = 'Au.dyn'
zasr = 'crystal'
flfrc = 'Au.fc'
/
%%%%%%%%%%%%


The error message while running q2r.x is:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #        36     from init : error #         1
       nc already filled: wrong q grid or wrong nr
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%      nc already filled: wrong q grid or wrong
nr


Thank you in advance for your time.

Best
M J Hasan
PhD student
Mechanical Engineering
University of Maine
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