<div>Dear <span style="display: inline !important; float: none; background-color: transparent; color: rgb(0, 0, 0); font-family: Verdana; font-size: 14px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; line-height: 21px; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;">Lorenzo Paulatto,</span></div><div><span style="display: inline !important; float: none; background-color: transparent; color: rgb(0, 0, 0); font-family: Verdana; font-size: 14px; font-style: normal; font-variant: normal; font-weight: 400; letter-spacing: normal; line-height: 21px; orphans: 2; text-align: left; text-decoration: none; text-indent: 0px; text-transform: none; -webkit-text-stroke-width: 0px; white-space: normal; word-spacing: 0px;"></span><br></div><div>The output file is attached, which is also shown below,</div><div><br> Program PHONON v.6.4.1 starts on 16Apr2019 at 17:11:55 </div><div> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL http://www.quantum-espresso.org", <br> in publications or presentations arising from this work. More details at<br> http://www.quantum-espresso.org/quote</div><div> Parallel version (MPI), running on 12 processors</div><div> MPI processes distributed on 1 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 12</div><div> Reading data from directory:<br> ./Sb_dm.save/</div><div> IMPORTANT: XC functional enforced from input :<br> Exchange-correlation = PBE ( 1 4 3 4 0 0)<br> Any further DFT definition will be discarded<br> Please, verify this is what you really want</div><div> file Sb.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S renormalized<br> <br> Parallelization info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Min 253 101 29 55969 14153 2201<br> Max 254 102 30 55982 14164 2216<br> Sum 3047 1221 355 671725 169933 26519<br> <br> ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D<br> The code is running with the 2D cutoff<br> Please refer to:<br> Sohier, T., Calandra, M., & Mauri, F. (2017), <br> Density functional perturbation theory for gated two-dimensional heterostructu<br> res:<br> Theoretical developments and application to flexural phonons in graphene.<br> Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448<br> ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D</div><div> negative rho (up, down): 2.518E-05 0.000E+00</div><div><br> Dynamical matrices for ( 6, 6, 1) uniform grid of q-points<br> ( 16 q-points):<br> N xq(1) xq(2) xq(3) <br> 1 0.000000000 0.000000000 0.000000000<br> 2 -0.000000031 0.113953322 0.000000000<br> 3 -0.000000063 0.227906644 0.000000000<br> 4 0.000000094 -0.341859966 0.000000000<br> 5 0.185437302 -0.000000041 0.000000000<br> 6 0.185437270 0.113953281 0.000000000<br> 7 0.185437239 0.227906603 0.000000000<br> 8 0.185437396 -0.341860007 0.000000000<br> 9 0.370874604 -0.000000082 0.000000000<br> 10 0.370874572 0.113953240 0.000000000<br> 11 0.370874541 0.227906563 0.000000000<br> 12 0.370874698 -0.341860048 0.000000000<br> 13 -0.556311905 0.000000122 0.000000000<br> 14 -0.556311937 0.113953445 0.000000000<br> 15 -0.556311968 0.227906767 0.000000000<br> 16 -0.556311811 -0.341859844 0.000000000</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine d_matrix (2):</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine d_matrix (2):<br> D_S (l=3) for this symmetry operation is not orthogonal</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine d_matrix (2):<br> D_S (l=3) for this symmetry operation is not orthogonal<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine d_matrix (2):<br> D_S (l=3) for this symmetry operation is not orthogonal<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine d_matrix (2):<br> D_S (l=3) for this symmetry operation is not orthogonal<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine d_matrix (2):<br> D_S (l=3) for this symmetry operation is not orthogonal<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine d_matrix (2):<br> D_S (l=3) for this symmetry operation is not orthogonal<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine d_matrix (2):<br> D_S (l=3) for this symmetry operation is not orthogonal<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine d_matrix (2):<br> D_S (l=3) for this symmetry operation is not orthogonal<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine d_matrix (2):<br> D_S (l=3) for this symmetry operation is not orthogonal<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine d_matrix (2):<br> D_S (l=3) for this symmetry operation is not orthogonal<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...<br> D_S (l=3) for this symmetry operation is not orthogonal<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...<br>--------------------------------------------------------------------------<br>MPI_ABORT was invoked on rank 4 in communicator MPI_COMM_WORLD<br>with errorcode 1.</div><div>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>You may or may not see output from other processes, depending on<br>exactly when Open MPI kills them.<br>--------------------------------------------------------------------------</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine d_matrix (2):<br> D_S (l=3) for this symmetry operation is not orthogonal<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...<br><br></div><div><br></div><div><div style="color:#909090;font-family:Arial Narrow;font-size:12px">------------------</div><div style="font-size:14px;font-family:Verdana;color:#000;"><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Dr. Jibiao Li, Lecturer</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><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 !important; white-space: normal; orphans: 2; float: none; -webkit-text-stroke-width: 0px; background-color: transparent;">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Email: jibiaoli@foxmail.com, jibiao.li@hotmail.com</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Homepage: https://www.researchgate.net/profile/Jibiao_Li</b></font></i></div>
</div></div><div> </div><div><div><br></div><div><br></div><div style="font-size: 12px;font-family: Arial Narrow;padding:2px 0 2px 0;">------------------ Original ------------------</div><div style="font-size: 12px;background:#efefef;padding:8px;"><div><b>From: </b> "Lorenzo Paulatto"<paulatz@gmail.com>;</div><div><b>Date: </b> Tue, Apr 16, 2019 08:51 PM</div><div><b>To: </b> "users"<users@lists.quantum-espresso.org>;<wbr></div><div></div><div><b>Subject: </b> Re: [QE-users] Symmetry Errors of Phonon calculations appear</div></div><div><br></div>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>> task # 0<br>> from d_matrix : error # 2<br>> D_S (l=3) for this symmetry operation is not orthogonal<br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br><br>I did not manage to reproduce your error with a reduced cutoff and <br>k-points, please provide also the output files.<br><br>kind regards<br><br>-- <br>Lorenzo Paulatto - Paris<br>_______________________________________________<br>users mailing list<br>users@lists.quantum-espresso.org<br>https://lists.quantum-espresso.org/mailman/listinfo/users<br></div>