<div><span style="text-align: left; color: rgb(0, 0, 0); text-transform: none; text-indent: 0px; letter-spacing: normal; font-style: normal; font-variant: normal; font-weight: 400; word-spacing: 0px; display: inline !important; white-space: pre-wrap; word-wrap: break-word; orphans: 2; float: none; -webkit-text-stroke-width: 0px; background-color: transparent;"><font face="Times New Roman" size="4">Dear all,</font>
<font face="Times New Roman" size="4">I'm trying to calculate the phonon dispersion for  Graphene,  and followed the example in the package. <span style="text-align: left; color: rgb(0, 0, 0); text-transform: none; text-indent: 0px; letter-spacing: normal; font-style: normal; font-variant: normal; font-weight: 400; word-spacing: 0px; display: inline !important; white-space: pre-wrap; word-wrap: break-word; orphans: 2; float: none; -webkit-text-stroke-width: 0px; background-color: transparent;">I ran successfully the ph.x code for the input 2. However, when</span> I was trying to get the force constants in real space by using the q2r.x code, I keep getting the following error:</font></span><b></b><i></i><strike></strike><br></div><div><i><font color="#ff0000" face="Times New Roman">     MPI processes distributed on     1 nodes</font></i></div><div><i><font color="#ff0000" face="Times New Roman">     reading grid info from file C_hc.disp.dyn0    <br>  reading force constants from file C_hc.disp.dyn1<br>  Dielectric Tensor not found<br>  nqs=            1<br> q=   0.00000000  0.00000000  0.00000000<br>  reading force constants from file C_hc.disp.dyn2<br>  nqs=            6<br> q=   0.00000000  0.14593162  0.00000000</font></i></div><div><i><font color="#ff0000" face="Times New Roman"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine init (1):<br>     q not allowed<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></i></div><div><i><font color="#ff0000" face="Times New Roman">     stopping ...<br></font></i><br></div><div><font face="Times New Roman" size="4">Can anyone help me? What's wrong with my inputs?</font></div><div><font size="4"></font><font face="Times New Roman"></font><br></div><div><font face="Times New Roman" size="4">Best</font></div><div><font face="Times New Roman" size="4">Jibiao Li</font></div><div><font face="Times New Roman" size="4">Yangtze Normal University, China</font></div><div><font size="4"></font><u></u><font face="Times New Roman"></font><u></u><br></div><div>input 1: C_hc.vc.inp</div><div> &CONTROL<br>                 calculation = 'vc-relax' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = './' ,<br>                  pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>                      prefix = 'C_hc' ,<br>                     disk_io = 'high' ,<br> /<br> &SYSTEM<br>                       ibrav = 4,<br>                   celldm(1) = 4.7126,<br>                   celldm(3) = 8.41,<br>                         nat = 2,<br>                        ntyp = 1,<br>                     ecutwfc = 41 ,<br>                     ecutrho = 410 ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.05D0 ,<br>                    smearing = 'methfessel-paxton' ,<br>                    vdw_corr = 'grimme-d2' ,<br>             assume_isolated = '2D',<br> /<br> &ELECTRONS<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>   C   12.01  C.pbe-n-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS angstrom <br>   C      1.246899765    0.719897900    0.000000000        <br>   C      0.000000000    0.000000000    0.000000000    0  0  0 <br>K_POINTS automatic <br>  9 9 1   0 0 0 <br></div><div><br></div><div>input 2: C_hc.ph.disp.inp</div><div>Phonon dispersions for graphene<br> &inputph<br>  tr2_ph=1.0d-14,<br>  prefix='C_hc',<br>  outdir='./',<br>  alpha_mix(1)=0.15,<br>  fildyn='C_hc.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='C_hc.disp.dyn', flfrc='C881.fc', loto_2d=.true.,<br> /<br><br></div><div>input 4: matdyn.in</div><div> &input<br>    asr='simple', <br>    flfrc='C881.fc', flfrq='C.freq', q_in_band_form=.true., loto_2d=.true.,<br> /<br> 4<br>  0.00000000 0.00000000 0.0   40<br>  0.33333333 0.57735027 0.0   20<br>  0.00000000 0.57735027 0.0   30<br>  0.00000000 0.00000000 0.0   1<br><br></div><div>input 5: plotband.in</div><div>C.freq<br>0 1650<br>freq.disp.plot<br>freq.disp.ps<br>0.0<br>50.0 0.0<br><br></div>