[QE-users] 'q not allowed' error in phonon calculations

[jibiaoli]

Dear all, I'm trying to calculate the phonon dispersion for  Graphene,  and followed the example in the package. I ran successfully the ph.x code for the input 2. However, when I was trying to get the force constants in real space by using the q2r.x code, I keep getting the following error:

     MPI processes distributed on     1 nodes
     reading grid info from file C_hc.disp.dyn0    
  reading force constants from file C_hc.disp.dyn1
  Dielectric Tensor not found
  nqs=            1
 q=   0.00000000  0.00000000  0.00000000
  reading force constants from file C_hc.disp.dyn2
  nqs=            6
 q=   0.00000000  0.14593162  0.00000000
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine init (1):
     q not allowed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...


Can anyone help me? What's wrong with my inputs?


Best
Jibiao Li
Yangtze Normal University, China


input 1: C_hc.vc.inp
 &CONTROL
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                  pseudo_dir = '/home/jibiaoli/pseudo/' ,
                      prefix = 'C_hc' ,
                     disk_io = 'high' ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 4.7126,
                   celldm(3) = 8.41,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 41 ,
                     ecutrho = 410 ,
                 occupations = 'smearing' ,
                     degauss = 0.05D0 ,
                    smearing = 'methfessel-paxton' ,
                    vdw_corr = 'grimme-d2' ,
             assume_isolated = '2D',
 /
 &ELECTRONS
                 mixing_beta = 0.3D0 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
 &CELL
               cell_dynamics = 'bfgs' ,
                 cell_dofree = '2Dxy' ,
 /
ATOMIC_SPECIES
   C   12.01  C.pbe-n-kjpaw_psl.1.0.0.UPF 
ATOMIC_POSITIONS angstrom 
   C      1.246899765    0.719897900    0.000000000        
   C      0.000000000    0.000000000    0.000000000    0  0  0 
K_POINTS automatic 
  9 9 1   0 0 0 



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


input 3: q2r.in
 &input
  zasr='simple',  fildyn='C_hc.disp.dyn', flfrc='C881.fc', loto_2d=.true.,
 /


input 4: matdyn.in
 &input
    asr='simple', 
    flfrc='C881.fc', flfrq='C.freq', q_in_band_form=.true., loto_2d=.true.,
 /
 4
  0.00000000 0.00000000 0.0   40
  0.33333333 0.57735027 0.0   20
  0.00000000 0.57735027 0.0   30
  0.00000000 0.00000000 0.0   1


input 5: plotband.in
C.freq
0 1650
freq.disp.plot
freq.disp.ps
0.0
50.0 0.0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181228/d0f314a5/attachment.html>