<div dir="ltr"><div>What is the expected symmetry and what do you obtain?</div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Apr 16, 2019 at 11:11 AM Jibiao Li <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear QE community,</div><div>I am performing phonon calculations using the QE 6.4.1, but the calculations stopped with the error below. Please help me remove this error.</div><div>... ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #         0<br>     from d_matrix : error #         2<br>     D_S (l=3) for this symmetry operation is not orthogonal<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div><div style="font-size:14px;font-family:Verdana;color:rgb(0,0,0)"><div><i><font size="2" face="Times New Roman" color="#0000ff"><b><br></b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Dr. Jibiao Li, Lecturer</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align:left;text-transform:none;line-height:21px;text-indent:0px;letter-spacing:normal;font-variant:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;float:none;background-color:transparent">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Email: <a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>, <a href="mailto:jibiao.li@hotmail.com" target="_blank">jibiao.li@hotmail.com</a></b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Homepage: <a href="https://www.researchgate.net/profile/Jibiao_Li" target="_blank">https://www.researchgate.net/profile/Jibiao_Li</a></b></font></i></div>






</div></div><div> </div><div>Sb_dm.scf.inp</div><div> &CONTROL<br>                 calculation = 'scf' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = './' ,<br>                  pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>                      prefix = 'Sb_dm' ,<br>                   verbosity = 'high',<br>               forc_conv_thr = 1.0D-5,<br>               etot_conv_thr = 1.0D-5<br>                     tstress = .true.,<br>                     tprnfor = .true.,<br> /<br> &SYSTEM<br>                       ibrav = 0,<br>                   celldm(1) = 8.42227118,<br>                         nat = 4,<br>                        ntyp = 1,<br>                     ecutwfc = 41 ,<br>                     ecutrho = 410 ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.05D0 ,<br>                    smearing = 'gauss' ,<br>             assume_isolated = '2D' ,<br>                    vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1d-11 ,<br>            electron_maxstep = 299,<br>                 mixing_beta = 0.3D0 ,<br>             diagonalization = 'david' ,<br> /<br>CELL_PARAMETERS alat <br>   0.898776379   0.000000248   0.000000000<br>   0.000000322   1.462587168   0.000000000<br>   0.000000000   0.000000000   6.100000000<br>ATOMIC_SPECIES<br>   Sb  121.75000  Sb.pbe-n-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS angstrom <br>Sb       0.000000722   2.950212061   0.000000000    0   1   0<br>Sb       0.000000000   0.000000000   0.000000000    0   0   0<br>Sb       2.002864550   3.259277146   2.008585632<br>Sb       2.002866497   6.209516437   2.008579946<br>K_POINTS automatic <br>  12 12 1   0 0 0 <br><br></div><div>Sb_dm.ph.disp.inp <br></div><div>Phonon dispersions for Sb_dm<br> &inputph<br>  tr2_ph=1.0d-14,<br>  prefix='Sb_dm',<br>  outdir='./',<br>  alpha_mix(1)=0.7,<br>  fildyn='Sb_dm.disp.dyn',<br>  ldisp=.true.,<br>  nq1=6, nq2=6, nq3=1,<br> /<br><br></div><div><br></div>_______________________________________________<br>
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