<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">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>
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<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" class="gmail_signature"><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>