<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><sub></sub><sup></sup><strike></strike><br></div><div><b></b><i></i><sub></sub><sup></sup><strike></strike><font face="Times New Roman" size="4"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 0<br> from init : error # 1<br> q not allowed<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>I searched the mailist, but could not find a satisfying answer. 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> qplot=.true.,<br> q_in_band_form=.true.,<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:</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>