<div dir="ltr"><div>Please see here: <a href="https://gitlab.com/QEF/q-e/issues/64">https://gitlab.com/QEF/q-e/issues/64</a> . Workaround: use Wyckoff positions if you know them. Thank you for reporting this problem</div><div><br></div><div>Paolo</div><div><br></div><div>PS: don't use 'cg' unless you have good reasons to: it is usually much slower than Davidson<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Sep 25, 2018 at 12:24 PM, Noé Mascello <span dir="ltr"><<a href="mailto:mnoe@student.ethz.ch" target="_blank">mnoe@student.ethz.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
  <div text="#000000" bgcolor="#FFFFFF">
    <p>Hi Paolo</p>
    <p>It should be P4/ncc (#130). I checked it with FINDSYM from the
      ISOTROPY suite.</p>
    <p>Regards,</p>
    <p>Noé<br>
    </p><div><div class="h5">
    <br>
    <div class="m_-800891347297205215moz-cite-prefix">Am 25.09.2018 um 10:38 schrieb Paolo
      Giannozzi:<br>
    </div>
    <blockquote type="cite">
      
      <div dir="ltr">
        <div>It might be yet another case of "quasi-symmetric" system.
          What is the expected symetry group of your material?</div>
        <div><br>
        </div>
        <div>Paolo<br>
        </div>
      </div>
      <div class="gmail_extra"><br>
        <div class="gmail_quote">On Mon, Sep 24, 2018 at 12:07 AM, Noé
          Mascello <span dir="ltr"><<a href="mailto:mnoe@student.ethz.ch" target="_blank">mnoe@student.ethz.ch</a>></span>
          wrote:<br>
          <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
            <div text="#000000" bgcolor="#FFFFFF">
              <p>Dear Quantum Espresso community,</p>
              <p>I have a structure where the phonon calculation for a
                single irreducible q-point fails (it works for all other
                q-points), rendering the error:</p>
              <p><i>Error in routine set_irr_sym_new</i></p>
              <p><i>wrong representation</i></p>
              <p>I am using version 6.2.1.<br>
              </p>
              <p>I've seen that this problem has come up before but
                there wasn't always a working solution for it.</p>
              <p>I have tried increasing the threshold which sends the
                error in set_irr_sym.f90 as sometimes suggested. <br>
              </p>
              <p>I have also tried generating different random matrices
                (created by random_matrix_new()) by changing the random
                number generator seed, using uniformly distributed
                numbers</p>
              <p>and using normally distributed random numbers with
                different mean value and variance. Unfortunately, I
                always get the same error at this q-point. I also had no
                success with changing all</p>
              <p>atom positions slightly.</p>
              <p>I'd be thankful for any other suggestions.<br>
              </p>
              <p><br>
              </p>
              <p>Cheers,</p>
              <p>Noé Mascello</p>
              <p>ETH Zurich</p>
              <p><br>
              </p>
              <p>______________________________<wbr>__________</p>
              <p>scf input</p>
              <p>&CONTROL<br>
                    calculation   = 'scf'<br>
                    restart_mode  = 'from_scratch'<br>
                    prefix        = 'P4ncc_00'<br>
                    pseudo_dir    = '/pps'<br>
                    outdir        = './'<br>
                /<br>
                &SYSTEM<br>
                    ibrav       = 6<br>
                    A           = 5.28231<br>
                    B           = 5.28231<br>
                    C           = 7.84336<br>
                    cosAB       = 0<br>
                    cosAC       = 0<br>
                    cosBC       = 0<br>
                    nat         = 16<br>
                    ntyp        = 2<br>
                    ecutwfc     = 90<br>
                    occupations = 'smearing'<br>
                    degauss     = 7.35d-4<br>
                <br>
                /<br>
                &ELECTRONS<br>
                    conv_thr    = 1.0d-8<br>
                    diagonalization = 'cg'<br>
                /<br>
                <br>
                ATOMIC_SPECIES<br>
                W 183.84 W_ONCV_PBE-1.1.upf<br>
                O 15.9994 O_ONCV_PBE-1.0.upf<br>
                <br>
                <br>
                ATOMIC_POSITIONS crystal<br>
                     W 0.250000000         0.250000000        
                0.219699999<br>
                     W 0.749999977         0.749999977        
                0.780300001<br>
                     W 0.749999977         0.749999977        
                0.280300031<br>
                     W 0.250000000         0.250000000        
                0.719699969<br>
                     O 0.250000000         0.250000000        
                0.493539985<br>
                     O 0.749999977         0.749999977        
                0.506460015<br>
                     O 0.749999977         0.749999977        
                0.006460011<br>
                     O 0.250000000         0.250000000        
                0.993540015<br>
                     O 0.460340007         0.539659993        
                0.250000000<br>
                     O 0.539659993         0.460340007        
                0.749999985<br>
                     O 0.039660007         0.960340007        
                0.250000000<br>
                     O 0.960340007         0.039659976        
                0.749999985<br>
                     O 0.960340007         0.460340007        
                0.250000000<br>
                     O 0.039659976         0.539659993        
                0.749999985<br>
                     O 0.539659993         0.039660007        
                0.250000000<br>
                     O 0.460340007         0.960340007        
                0.749999985<br>
                <br>
                K_POINTS automatic<br>
                8 8 6 0 0 0</p>
              <p>______________________________<wbr>_<br>
              </p>
              <p>ph.x input (2nd q-point):</p>
              <p><br>
                &INPUTPH<br>
                    prefix   = 'P4ncc_00'<br>
                    outdir   = './q2'<br>
                    fildyn   = 'P4ncc_00.dyn'<br>
                    fildvscf = 'dvscf'<br>
                    ldisp    = .true.<br>
                    nq1      = 4<br>
                    nq2      = 4<br>
                    nq3      = 3<br>
                    asr      = .true.<br>
                    tr2_ph   = 1.0d-14<br>
                    start_q = 2<br>
                    last_q = 2<br>
                    recover = .true.<br>
                    search_sym = .false.<br>
                /<br>
                <br>
              </p>
              <p><br>
              </p>
              <p><br>
              </p>
              <p><br>
              </p>
            </div>
            <br>
            ______________________________<wbr>_________________<br>
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          </blockquote>
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        <br>
        -- <br>
        <div class="m_-800891347297205215gmail_signature" data-smartmail="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>
      </div>
      <br>
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      <br>
      <pre>______________________________<wbr>_________________
users mailing list
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<a class="m_-800891347297205215moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a></pre>
    </blockquote>
    <br>
  </div></div></div>

<br>______________________________<wbr>_________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="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>
</div>