<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  Selenium as suggested in the example files. <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<br>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><b></b><strike></strike><font face="Times New Roman" size="4"><i>      MPI processes distributed on     1 nodes</i></font></div><div><font face="Times New Roman" size="4"><i>     reading grid info from file Se_bcd.disp.dyn0    <br>  reading force constants from file Se_bcd.disp.dyn1<br>  Dielectric Tensor not found<br>  nqs=            1<br> q=   0.00000000  0.00000000  0.00000000<br>  reading force constants from file Se_bcd.disp.dyn2<br>  nqs=            2<br> q=   0.00000509  0.14390743  0.00000000</i></font></div><div><font face="Times New Roman" size="4"><i> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine init (1):<br>     q not allowed<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</i></font></div><div><font face="Times New Roman" size="4"><i>     stopping ...</i><br> 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: Se_bcd.vc.inp</div><div> &CONTROL<br>                 calculation = 'vc-relax' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = './' ,<br>                  pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>                       nstep = 100,<br>                      prefix = 'Se_bcd' ,<br>                     disk_io = 'high' ,<br> /<br> &SYSTEM<br>                       ibrav = 8,<br>                   celldm(1) = 8.137636,<br>                   celldm(2) = 0.7923,<br>                   celldm(3) = 3.1,<br>                         nat = 3,<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> /<br> &ELECTRONS<br>                    conv_thr = 1d-8 ,<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>   Se   78.96100  Se.pbe-van.UPF <br>ATOMIC_POSITIONS (angstrom)<br>Se       1.473000000   1.700088386   0.866948117<br>Se       0.000000000   0.000000000   0.000000000    0   0   0<br>Se       2.840000000   1.700051575  -0.870383743<br>K_POINTS automatic <br>  9 9 1   0 0 0 </div><div><br></div><div>input 2: Se.ph.disp.inp</div><div>Phonon dispersions for Se<br> &inputph<br>  tr2_ph=1.0d-14,<br>  prefix='Se_bcd',<br>  outdir='./',<br>  alpha_mix(1)=0.15,<br>  fildyn='Se_bcd.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='Se_bcd.disp.dyn', flfrc='Se881.fc', loto_2d=.true.,<br> /<br><br></div><div>input 4: matdyn.in</div><div> &input<br>    asr='simple', <br>    flfrc='Se881.fc', flfrq='Se.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>Se.freq<br>0 1650<br>freq.disp.plot<br>freq.disp.ps<br>0.0<br>50.0 0.0<br><br></div>