<div dir="ltr"><div dir="ltr">Dear Paolo, <br></div><div dir="ltr"><br></div><div dir="ltr">Thank you very much for your help! <br></div><div dir="ltr"><br></div><div>I am not sure how to implement you solution, however (and also, why is that not happening with version 5.3?). As a first guess, I would be tempted to give more accurate cell parameters, or more accurate positions, but this seems weird, because those come from a relaxation (calculation='vc-relax') with pw.x, and further, pw.x (whatever the version) finds all the symetries of the structure, before and after relaxation. Further, the cell is cubic (I tried both with ibrav=3 and with ibrav=0, but the result is the same). <br></div><div><br></div><div>Also, what you said encouraged me to take a look at the subroutine set_irr_sym_new and identified the line that was responsible for the error:</div><div><br></div><div> if (jpert.ne.ipert .and. abs(wrk)> 1.d-6 ) &<br> call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert)<br> if (jpert.eq.ipert .and. abs(wrk-1.d0)> 1.d-6 ) &<br> call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert)<br> <br></div><div>I modified it to return the value of wrk that creates an error, and it gives me wrk=0.640333821809072, in the second case (jpert.eq.ipert). This large value seems contradictory with your suggestion, as this is quite far from 1. For a "not close enough" symmetry, I would have expected something smaller, dont you think? <br></div><div><br></div><div>Would you have some guidance on how to proceed further? <br></div><div><br></div><div>Best regards, <br></div><div><br></div><div>Merlin Méheut <br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le mar. 5 mai 2020 à 21:54, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> a écrit :<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 dir="ltr"><div>Typically, this error happens with cells that are very close to a given symmetry, but not close enough.</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, May 3, 2020 at 1:16 AM Merlin Meheut <<a href="mailto:merlin.meheut@gmail.com" target="_blank">merlin.meheut@gmail.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 dir="ltr"><div>Dear PWSCF users, <br></div><div><br></div><div>I am trying to compute phonon properties of a garnet (spacegroup Ia-3d) structure, and the computation is working perfectly well with version 5.3.0, but I have an error message for versions 6.2, 6.3MaX, 6.4 and 6.4.1 (I did not compile 6.5, yet):</div><div><br></div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine set_irr_sym_new (1622):<br> wrong representation<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br></div><div><br></div><div> Would you have an idea on the origin of this error? <br></div><div><br></div><div>the scf input: <br></div><div> &control<br> calculation = 'scf',<br> restart_mode = 'from_scratch' ,<br> prefix = 'GROSS',<br> disk_io = 'default' ,<br> pseudo_dir = './',<br> outdir ='./',<br> tprnfor = .true.,<br> tstress = .true.,<br> disk_io = 'low',<br> dt = 30 ,<br> nstep = 1300 ,<br> etot_conv_thr = 5.d-5,<br> forc_conv_thr = 5.d-4,<br>/&end<br>&system<br> ibrav = 0 ,<br> celldm(1)=22.36869,<br> nat =80, ntyp = 4, ecutwfc = 80.0<br> ecutrho = 320.0,<br>/&end<br><br> &electrons<br> electron_maxstep = 80,<br> conv_thr = 1.d-11,<br> mixing_mode = 'plain',<br> startingwfc = 'atomic',<br> mixing_beta = 0.5,<br>/&end<br><br>&ions<br>/&end<br><br> &cell<br> wmass = 0.01,<br> cell_dynamics = 'damp-w',<br> press_conv_thr = 0.2<br>/&end<br><br>ATOMIC_SPECIES<br> Al 26.9815 Al.pbe2.UPF<br> Ca 39.9626 Ca.pbe-spn-rrkjus_psl.1.0.0.UPF<br> Si 27.9769 Si.pbe2.UPF<br> O 15.9949 O.pbe.UPF<br><br>CELL_PARAMETERS (alat= 22.36869000)<br> 0.509146517 0.509146517 0.509146517<br> -0.509146517 0.509146517 0.509146517<br> -0.509146517 -0.509146517 0.509146517<br>ATOMIC_POSITIONS (crystal)<br>Al -0.000000000 0.000000000 -0.000000000<br>Al 0.000000000 0.500000000 0.500000000<br>Al 0.500000000 0.500000000 0.000000000<br>Al 0.000000000 0.500000000 0.000000000<br>Al 0.500000000 0.000000000 0.500000000<br>Al 0.500000000 0.000000000 0.000000000<br>Al 0.000000000 0.000000000 0.500000000<br>Al 0.500000000 0.500000000 0.500000000<br>Ca 0.125000000 0.250000000 0.875000000<br>Ca 0.375000000 0.750000000 0.625000000<br>Ca 0.375000000 0.875000000 0.250000000<br>Ca 0.875000000 0.750000000 0.125000000<br>Ca 0.125000000 0.625000000 0.750000000<br>Ca 0.625000000 0.250000000 0.375000000<br>Ca 0.250000000 0.875000000 0.875000000<br>Ca 0.750000000 0.625000000 0.625000000<br>Ca 0.625000000 0.125000000 0.750000000<br>Ca 0.875000000 0.375000000 0.250000000<br>Ca 0.750000000 0.125000000 0.125000000<br>Ca 0.250000000 0.375000000 0.375000000<br>Si 0.625000000 0.625000000 0.250000000<br>Si 0.875000000 0.875000000 0.750000000<br>Si 0.250000000 0.125000000 0.625000000<br>Si 0.750000000 0.875000000 0.375000000<br>Si 0.375000000 0.375000000 0.750000000<br>Si 0.750000000 0.375000000 0.875000000<br>Si 0.250000000 0.625000000 0.125000000<br>Si 0.125000000 0.125000000 0.250000000<br>Si 0.375000000 0.250000000 0.125000000<br>Si 0.625000000 0.750000000 0.875000000<br>Si 0.125000000 0.750000000 0.375000000<br>Si 0.875000000 0.250000000 0.625000000<br>O 0.690298613 0.005517534 0.607713976<br>O 0.613231510 0.494482466 0.195816147<br>O 0.809701387 0.582584637 0.304183853<br>O 0.695816147 0.386768490 0.005517534<br>O 0.392286024 0.494482466 0.309701387<br>O 0.309701387 0.994482466 0.392286024<br>O 0.886768490 0.917415363 0.892286024<br>O 0.107713976 0.309701387 0.494482466<br>O 0.804183853 0.005517534 0.386768490<br>O 0.386768490 0.505517534 0.804183853<br>O 0.392286024 0.113231510 0.582584637<br>O 0.695816147 0.917415363 0.190298613<br>O 0.190298613 0.417415363 0.695816147<br>O 0.804183853 0.190298613 0.917415363<br>O 0.082584637 0.607713976 0.386768490<br>O 0.994482466 0.113231510 0.304183853<br>O 0.304183853 0.613231510 0.994482466<br>O 0.107713976 0.582584637 0.113231510<br>O 0.886768490 0.195816147 0.494482466<br>O 0.607713976 0.505517534 0.690298613<br>O 0.113231510 0.082584637 0.107713976<br>O 0.417415363 0.195816147 0.309701387<br>O 0.505517534 0.190298613 0.892286024<br>O 0.892286024 0.690298613 0.505517534<br>O 0.809701387 0.607713976 0.005517534<br>O 0.195816147 0.994482466 0.613231510<br>O 0.505517534 0.304183853 0.113231510<br>O 0.417415363 0.386768490 0.607713976<br>O 0.607713976 0.886768490 0.417415363<br>O 0.613231510 0.892286024 0.917415363<br>O 0.304183853 0.082584637 0.809701387<br>O 0.994482466 0.892286024 0.190298613<br>O 0.082584637 0.309701387 0.195816147<br>O 0.195816147 0.809701387 0.082584637<br>O 0.917415363 0.392286024 0.613231510<br>O 0.005517534 0.886768490 0.695816147<br>O 0.690298613 0.304183853 0.582584637<br>O 0.892286024 0.417415363 0.886768490<br>O 0.113231510 0.804183853 0.505517534<br>O 0.582584637 0.804183853 0.690298613<br>O 0.494482466 0.809701387 0.107713976<br>O 0.190298613 0.392286024 0.994482466<br>O 0.494482466 0.695816147 0.886768490<br>O 0.582584637 0.613231510 0.392286024<br>O 0.386768490 0.107713976 0.082584637<br>O 0.005517534 0.107713976 0.809701387<br>O 0.917415363 0.690298613 0.804183853<br>O 0.309701387 0.695816147 0.417415363<br><br>K_POINTS {crystal}<br>1<br> 0.25 0.25 0.25 1<br></div><div><br></div><div>the phonon input: <br></div><div>Liz m1<br> &inputph<br> amass(1)= 26.9815, <br> amass(2)= 39.96259,<br> amass(3)= 27.9769 ,<br> amass(4)= 15.9949 ,<br> tr2_ph = 1.0D-16,<br> prefix='GROSS',<br> fildyn='mat.Gross-rel-vdwdf2.80Ryx4-bald-qe613',<br> lraman=.false.,<br> epsil =.true.,<br> trans =.true.,<br> zue = .true.,<br> outdir='./'<br>/&end<br>0.0000000 0.000000 0.00000<br></div><div><br></div><div>And the ph.x output with the error: <br></div><div><br> Program PHONON v.6.2 starts on 3May2020 at 1: 5:55 <br><br> 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 <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI & OpenMP), running on 36 processor cores<br> Number of MPI processes: 36<br> Threads/MPI process: 1<br><br> MPI processes distributed on 1 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 36<br><br> Reading data from directory:<br> ./GROSS.save/<br><br> 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<br><br> file Ca.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized<br> <br> Parallelization info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Min 259 259 66 15862 15862 2076<br> Max 260 260 67 15866 15866 2081<br> Sum 9351 9351 2407 571093 571093 74869<br> <br>Eigenvectors exchange needed 23 235<br>Eigenvectors exchange needed 23 236<br>Eigenvectors exchange needed 23 237<br>Eigenvectors exchange needed 24 235<br>Eigenvectors exchange needed 25 236<br>Eigenvectors exchange needed 25 237<br><br> Calculation of q = 0.0000000 0.0000000 0.0000000<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine set_irr_sym_new (1622):<br> wrong representation<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br></div><div><br></div><div>Thanks<br></div><div><br></div><div><br>-- <br><div dir="ltr"><div dir="ltr">Merlin Méheut<br>adresse labo:<br>GET - OMP - Université Paul Sabatier <br>14 avenue Edouard Belin<br>31400 Toulouse<br>FRANCE <br>tel: (+33) 5 61 33 26 17<br><br></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr">Merlin Méheut<br>adresse labo:<br>GET - OMP - Université Paul Sabatier <br>14 avenue Edouard Belin<br>31400 Toulouse<br>FRANCE <br>tel: (+33) 5 61 33 26 17<br><br></div></div></div>