<div dir="ltr"><div>Because symmetries are computed anyway, then the number of symmetries is set to 1. The information on fractional translations is thus still there. Updated patch attached</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 25, 2019 at 4:21 PM Thomas Brumme <<a href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</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 bgcolor="#FFFFFF">
    Dear Paolo,<br>
    <br>
    thanks. The patch is working. Yet, I don't understand why. Usually
    activating tefield disables symmetries,<br>
    so the fractional translations shouldn't be important. Anyway, it
    works :)<br>
    <br>
    Thomas<br>
    <br>
    <div class="gmail-m_-6463660961494980599moz-cite-prefix">On 4/25/19 3:37 PM, Paolo Giannozzi
      wrote:<br>
    </div>
    <blockquote type="cite">
      
      <div dir="ltr">
        <div dir="ltr">
          <div dir="ltr">
            <div>Very funny. I think I know why: it's a highly nonlocal
              effect of a small change I recently did to get rid of an
              old and annoying problem with fractional translations not
              commensurate with FFT grid. Apparently the code found a
              fractional translation 1/13 and tried to make the FFT grid
              commensurate with it. Please try the attached patch<br>
            </div>
          </div>
        </div>
        <div><br>
        </div>
        <div>Paolo</div>
        <div><br>
        </div>
        <div class="gmail_quote">
          <div dir="ltr" class="gmail_attr">On Thu, Apr 25, 2019 at 1:04
            AM Dr. Thomas Brumme <<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</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">OK, sorry, my bad. First
            of all, the number of states has of course nothing to<br>
            do with the fft dimension.<br>
            <br>
            But I now found a different weird thing:<br>
            Another input, with the very same structure, except the
            position of the 2 Pb<br>
            atoms, is working - well, it gets past the point and at
            least prints  <br>
            the memory<br>
            requirements and then I stop it...<br>
            <br>
            This:<br>
            <br>
              Pb       0.00000000       0.00000000       3.210853292<br>
              Pb       3.93230000       0.00000000       3.210853292<br>
            <br>
            is now<br>
            <br>
              Pb      -0.000014214  -0.000075210   3.369160329<br>
              Pb      23.593818848  -0.000074795   3.369161551<br>
            <br>
            This makes no sense.<br>
            <br>
            Thomas<br>
            <br>
            Zitat von "Dr. Thomas Brumme" <<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>>:<br>
            <br>
            > Dear Paolo,<br>
            ><br>
            > thanks for the suggestion which I also found in the
            mail archive but I'm also<br>
            > wondering why it was working with older versions of the
            code but not with<br>
            > newer. Also, I don't understand what should be the
            problem with the input.<br>
            > Sure, it is a large system, but on the other hand I
            already calculated even<br>
            > larger systems. Is it just the combination of large
            cell+a lot of electrons<br>
            > and SOC?<br>
            ><br>
            > Regards<br>
            ><br>
            > Thomas<br>
            ><br>
            ><br>
            > Zitat von Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>>:<br>
            ><br>
            >> There is a check on FFT dimensions exceeding a
            maximum value of 2049. There<br>
            >> is no deep reason for that, just the assumption
            that such a large value<br>
            >> cannot be due to other than a mistake in the input
            data. You may easily<br>
            >> increase that limit (if you really need more than
            2049: do you? sure?) by<br>
            >> editing FFTXlib/fft_param.f90<br>
            >><br>
            >> Paolo<br>
            >><br>
            >> On Wed, Apr 24, 2019 at 4:48 PM Thomas Brumme <<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>><br>
            >> wrote:<br>
            >><br>
            >>> Dear all,<br>
            >>><br>
            >>> I have a problem running some old input with
            newer version of QE.<br>
            >>> I'm always getting, nearly at the beginning of
            the run, right after:<br>
            >>><br>
            >>>      Subspace diagonalization in iterative
            solution of the eigenvalue<br>
            >>> problem:<br>
            >>>      a serial algorithm will be used<br>
            >>><br>
            >>> the error:<br>
            >>><br>
            >>><br>
            >>>   <br>
            >>>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
            >>>      Error in routine  good_fft_order (2050):<br>
            >>>       fft order too large<br>
            >>><br>
            >>>   <br>
            >>>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
            >>><br>
            >>> The very same input is running with versions
            6.1, 6.2.1, 6.2.2.<br>
            >>> It stops working with some dev version after
            6.3 and is not working<br>
            >>> with version 6.4.1.<br>
            >>><br>
            >>> I have absolutely no clue why it is not
            working. I'll paste the input<br>
            >>> below. Even if it is a large system I would
            call it a MWE as the<br>
            >>> calculation<br>
            >>> is not starting.<br>
            >>><br>
            >>> Um, and all versions I tested where compiled
            with the ifort version 18.0.3<br>
            >>> using the intel mkl and scalapack libraries.<br>
            >>><br>
            >>> Thanks for your help!<br>
            >>><br>
            >>> Thomas<br>
            >>><br>
            >>> Input:<br>
            >>><br>
            >>> &control<br>
            >>>  calculation   = 'relax',<br>
            >>>  restart_mode  = 'from_scratch',<br>
            >>>  prefix        = '2Pb_line_1',<br>
            >>>  wf_collect    = .true.,<br>
            >>>  pseudo_dir    =
            '/home/tbrumme/structures/IrTe2/',<br>
            >>>  outdir        = '/scratch/tbrumme/',<br>
            >>>  verbosity     = 'high',<br>
            >>>  nstep         = 300,<br>
            >>>  tefield       = .true.,<br>
            >>>  dipfield      = .true.,<br>
            >>> /<br>
            >>> &system<br>
            >>>  ibrav       = 0,<br>
            >>>  nat         = 158,<br>
            >>>  ntyp        = 3,<br>
            >>>  ecutwfc     = 60,<br>
            >>>  ecutrho     = 480,<br>
            >>>  occupations = 'smearing',<br>
            >>>  smearing    = 'gauss',<br>
            >>>  degauss     = 0.05,<br>
            >>>  vdw_corr    = 'DFT-D3',<br>
            >>> lspinorb=.true.<br>
            >>> noncolin=.TRUE.<br>
            >>>  emaxpos     = 0.5,<br>
            >>>  eopreg      = 0.03,<br>
            >>>  edir        = 3,<br>
            >>>  eamp        = 0.0,<br>
            >>> /<br>
            >>> &electrons<br>
            >>>  electron_maxstep = 250,<br>
            >>>  diagonalization  = 'david',<br>
            >>>  mixing_mode      = 'plain',<br>
            >>>  mixing_beta      = 0.2,<br>
            >>>  conv_thr         = 1.0d-8,<br>
            >>> /<br>
            >>> &IONS<br>
            >>>  ion_dynamics='bfgs',<br>
            >>> /<br>
            >>> CELL_PARAMETERS angstrom<br>
            >>> 51.11990000       0.00000000       0.00000000<br>
            >>>  0.00000000      13.62188678       0.00000000<br>
            >>>  0.00000000       0.00000000      20.00000000<br>
            >>> ATOMIC_SPECIES<br>
            >>>  Ir  192.2173
            Ir.rel-pbe-spn-kjpaw_psl.1.0.0.UPF<br>
            >>>  Te  127.603  Te.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br>
            >>>  Pb  207.2    Pb.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br>
            >>> ATOMIC_POSITIONS angstrom<br>
            >>> Ir       0.00000000       0.00000000     
             0.00000000<br>
            >>> Te       1.96615000       1.13515723     
             1.34927500<br>
            >>> Te       1.96615000      -1.13515723     
            -1.34927500<br>
            >>> Ir      -1.96615000       3.40547170     
             0.00000000<br>
            >>> Te       0.00000000      -2.27031446     
             1.34927500<br>
            >>> Te       0.00000000       2.27031446     
            -1.34927500<br>
            >>> Ir       0.00000000      -6.81094339     
             0.00000000<br>
            >>> Te       1.96615000      -5.67578616     
             1.34927500<br>
            >>> Te       1.96615000       5.67578616     
            -1.34927500<br>
            >>> Ir      -1.96615000      -3.40547170     
             0.00000000<br>
            >>> Te       0.00000000       4.54062893     
             1.34927500<br>
            >>> Te       0.00000000      -4.54062893     
            -1.34927500<br>
            >>> Ir       3.93230000      -6.81094339     
             0.00000000<br>
            >>> Te       5.89845000      -5.67578616     
             1.34927500<br>
            >>> Te       5.89845000       5.67578616     
            -1.34927500<br>
            >>> Ir       1.96615000      -3.40547170     
             0.00000000<br>
            >>> Te       3.93230000       4.54062893     
             1.34927500<br>
            >>> Te       3.93230000      -4.54062893     
            -1.34927500<br>
            >>> Ir       3.93230000       0.00000000     
             0.00000000<br>
            >>> Te       5.89845000       1.13515723     
             1.34927500<br>
            >>> Te       5.89845000      -1.13515723     
            -1.34927500<br>
            >>> Ir       1.96615000       3.40547170     
             0.00000000<br>
            >>> Te       3.93230000      -2.27031446     
             1.34927500<br>
            >>> Te       3.93230000       2.27031446     
            -1.34927500<br>
            >>> Ir       7.86460000      -6.81094339     
             0.00000000<br>
            >>> Te       9.83075000      -5.67578616     
             1.34927500<br>
            >>> Te       9.83075000       5.67578616     
            -1.34927500<br>
            >>> Ir       5.89845000      -3.40547170     
             0.00000000<br>
            >>> Te       7.86460000       4.54062893     
             1.34927500<br>
            >>> Te       7.86460000      -4.54062893     
            -1.34927500<br>
            >>> Ir       7.86460000       0.00000000     
             0.00000000<br>
            >>> Te       9.83075000       1.13515723     
             1.34927500<br>
            >>> Te       9.83075000      -1.13515723     
            -1.34927500<br>
            >>> Ir       5.89845000       3.40547170     
             0.00000000<br>
            >>> Te       7.86460000      -2.27031446     
             1.34927500<br>
            >>> Te       7.86460000       2.27031446     
            -1.34927500<br>
            >>> Ir      11.79690000      -6.81094339     
             0.00000000<br>
            >>> Te      13.76305000      -5.67578616     
             1.34927500<br>
            >>> Te      13.76305000       5.67578616     
            -1.34927500<br>
            >>> Ir       9.83075000      -3.40547170     
             0.00000000<br>
            >>> Te      11.79690000       4.54062893     
             1.34927500<br>
            >>> Te      11.79690000      -4.54062893     
            -1.34927500<br>
            >>> Ir      11.79690000       0.00000000     
             0.00000000<br>
            >>> Te      13.76305000       1.13515723     
             1.34927500<br>
            >>> Te      13.76305000      -1.13515723     
            -1.34927500<br>
            >>> Ir       9.83075000       3.40547170     
             0.00000000<br>
            >>> Te      11.79690000      -2.27031446     
             1.34927500<br>
            >>> Te      11.79690000       2.27031446     
            -1.34927500<br>
            >>> Ir      15.72920000      -6.81094339     
             0.00000000<br>
            >>> Te      17.69535000      -5.67578616     
             1.34927500<br>
            >>> Te      17.69535000       5.67578616     
            -1.34927500<br>
            >>> Ir      13.76305000      -3.40547170     
             0.00000000<br>
            >>> Te      15.72920000       4.54062893     
             1.34927500<br>
            >>> Te      15.72920000      -4.54062893     
            -1.34927500<br>
            >>> Ir      15.72920000       0.00000000     
             0.00000000<br>
            >>> Te      17.69535000       1.13515723     
             1.34927500<br>
            >>> Te      17.69535000      -1.13515723     
            -1.34927500<br>
            >>> Ir      13.76305000       3.40547170     
             0.00000000<br>
            >>> Te      15.72920000      -2.27031446     
             1.34927500<br>
            >>> Te      15.72920000       2.27031446     
            -1.34927500<br>
            >>> Ir      19.66150000      -6.81094339     
             0.00000000<br>
            >>> Te      21.62765000      -5.67578616     
             1.34927500<br>
            >>> Te      21.62765000       5.67578616     
            -1.34927500<br>
            >>> Ir      17.69535000      -3.40547170     
             0.00000000<br>
            >>> Te      19.66150000       4.54062893     
             1.34927500<br>
            >>> Te      19.66150000      -4.54062893     
            -1.34927500<br>
            >>> Ir      19.66150000       0.00000000     
             0.00000000<br>
            >>> Te      21.62765000       1.13515723     
             1.34927500<br>
            >>> Te      21.62765000      -1.13515723     
            -1.34927500<br>
            >>> Ir      17.69535000       3.40547170     
             0.00000000<br>
            >>> Te      19.66150000      -2.27031446     
             1.34927500<br>
            >>> Te      19.66150000       2.27031446     
            -1.34927500<br>
            >>> Ir      23.59380000      -6.81094339     
             0.00000000<br>
            >>> Te      25.55995000      -5.67578616     
             1.34927500<br>
            >>> Te      25.55995000       5.67578616     
            -1.34927500<br>
            >>> Ir      21.62765000      -3.40547170     
             0.00000000<br>
            >>> Te      23.59380000       4.54062893     
             1.34927500<br>
            >>> Te      23.59380000      -4.54062893     
            -1.34927500<br>
            >>> Ir      23.59380000       0.00000000     
             0.00000000<br>
            >>> Te      25.55995000       1.13515723     
             1.34927500<br>
            >>> Te      25.55995000      -1.13515723     
            -1.34927500<br>
            >>> Ir      21.62765000       3.40547170     
             0.00000000<br>
            >>> Te      23.59380000      -2.27031446     
             1.34927500<br>
            >>> Te      23.59380000       2.27031446     
            -1.34927500<br>
            >>> Ir     -23.59380000      -6.81094339     
             0.00000000<br>
            >>> Te     -21.62765000      -5.67578616     
             1.34927500<br>
            >>> Te     -21.62765000       5.67578616     
            -1.34927500<br>
            >>> Ir     -25.55995000      -3.40547170     
             0.00000000<br>
            >>> Te     -23.59380000       4.54062893     
             1.34927500<br>
            >>> Te     -23.59380000      -4.54062893     
            -1.34927500<br>
            >>> Ir     -23.59380000       0.00000000     
             0.00000000<br>
            >>> Te     -21.62765000       1.13515723     
             1.34927500<br>
            >>> Te     -21.62765000      -1.13515723     
            -1.34927500<br>
            >>> Ir     -25.55995000       3.40547170     
             0.00000000<br>
            >>> Te     -23.59380000      -2.27031446     
             1.34927500<br>
            >>> Te     -23.59380000       2.27031446     
            -1.34927500<br>
            >>> Ir     -19.66150000      -6.81094339     
             0.00000000<br>
            >>> Te     -17.69535000      -5.67578616     
             1.34927500<br>
            >>> Te     -17.69535000       5.67578616     
            -1.34927500<br>
            >>> Ir     -21.62765000      -3.40547170     
             0.00000000<br>
            >>> Te     -19.66150000       4.54062893     
             1.34927500<br>
            >>> Te     -19.66150000      -4.54062893     
            -1.34927500<br>
            >>> Ir     -19.66150000       0.00000000     
             0.00000000<br>
            >>> Te     -17.69535000       1.13515723     
             1.34927500<br>
            >>> Te     -17.69535000      -1.13515723     
            -1.34927500<br>
            >>> Ir     -21.62765000       3.40547170     
             0.00000000<br>
            >>> Te     -19.66150000      -2.27031446     
             1.34927500<br>
            >>> Te     -19.66150000       2.27031446     
            -1.34927500<br>
            >>> Ir     -15.72920000      -6.81094339     
             0.00000000<br>
            >>> Te     -13.76305000      -5.67578616     
             1.34927500<br>
            >>> Te     -13.76305000       5.67578616     
            -1.34927500<br>
            >>> Ir     -17.69535000      -3.40547170     
             0.00000000<br>
            >>> Te     -15.72920000       4.54062893     
             1.34927500<br>
            >>> Te     -15.72920000      -4.54062893     
            -1.34927500<br>
            >>> Ir     -15.72920000       0.00000000     
             0.00000000<br>
            >>> Te     -13.76305000       1.13515723     
             1.34927500<br>
            >>> Te     -13.76305000      -1.13515723     
            -1.34927500<br>
            >>> Ir     -17.69535000       3.40547170     
             0.00000000<br>
            >>> Te     -15.72920000      -2.27031446     
             1.34927500<br>
            >>> Te     -15.72920000       2.27031446     
            -1.34927500<br>
            >>> Ir     -11.79690000      -6.81094339     
             0.00000000<br>
            >>> Te      -9.83075000      -5.67578616     
             1.34927500<br>
            >>> Te      -9.83075000       5.67578616     
            -1.34927500<br>
            >>> Ir     -13.76305000      -3.40547170     
             0.00000000<br>
            >>> Te     -11.79690000       4.54062893     
             1.34927500<br>
            >>> Te     -11.79690000      -4.54062893     
            -1.34927500<br>
            >>> Ir     -11.79690000       0.00000000     
             0.00000000<br>
            >>> Te      -9.83075000       1.13515723     
             1.34927500<br>
            >>> Te      -9.83075000      -1.13515723     
            -1.34927500<br>
            >>> Ir     -13.76305000       3.40547170     
             0.00000000<br>
            >>> Te     -11.79690000      -2.27031446     
             1.34927500<br>
            >>> Te     -11.79690000       2.27031446     
            -1.34927500<br>
            >>> Ir      -7.86460000      -6.81094339     
             0.00000000<br>
            >>> Te      -5.89845000      -5.67578616     
             1.34927500<br>
            >>> Te      -5.89845000       5.67578616     
            -1.34927500<br>
            >>> Ir      -9.83075000      -3.40547170     
             0.00000000<br>
            >>> Te      -7.86460000       4.54062893     
             1.34927500<br>
            >>> Te      -7.86460000      -4.54062893     
            -1.34927500<br>
            >>> Ir      -7.86460000       0.00000000     
             0.00000000<br>
            >>> Te      -5.89845000       1.13515723     
             1.34927500<br>
            >>> Te      -5.89845000      -1.13515723     
            -1.34927500<br>
            >>> Ir      -9.83075000       3.40547170     
             0.00000000<br>
            >>> Te      -7.86460000      -2.27031446     
             1.34927500<br>
            >>> Te      -7.86460000       2.27031446     
            -1.34927500<br>
            >>> Ir      -3.93230000      -6.81094339     
             0.00000000<br>
            >>> Te      -1.96615000      -5.67578616     
             1.34927500<br>
            >>> Te      -1.96615000       5.67578616     
            -1.34927500<br>
            >>> Ir      -5.89845000      -3.40547170     
             0.00000000<br>
            >>> Te      -3.93230000       4.54062893     
             1.34927500<br>
            >>> Te      -3.93230000      -4.54062893     
            -1.34927500<br>
            >>> Ir      -3.93230000       0.00000000     
             0.00000000<br>
            >>> Te      -1.96615000       1.13515723     
             1.34927500<br>
            >>> Te      -1.96615000      -1.13515723     
            -1.34927500<br>
            >>> Ir      -5.89845000       3.40547170     
             0.00000000<br>
            >>> Te      -3.93230000      -2.27031446     
             1.34927500<br>
            >>> Te      -3.93230000       2.27031446     
            -1.34927500<br>
            >>> Pb       0.00000000       0.00000000     
             3.210853292<br>
            >>> Pb       3.93230000       0.00000000     
             3.210853292<br>
            >>> K_POINTS automatic<br>
            >>> 2 8 1 0 0 0<br>
            >>><br>
            >>> --<br>
            >>> Dr. rer. nat. Thomas Brumme<br>
            >>> Wilhelm-Ostwald-Institute for Physical and
            Theoretical Chemistry<br>
            >>> Leipzig University<br>
            >>> Phillipp-Rosenthal-Strasse 31<br>
            >>> 04103 Leipzig<br>
            >>><br>
            >>> Tel:  +49 (0)341 97 36456<br>
            >>><br>
            >>> email: <a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a><br>
            >>><br>
            >>> _______________________________________________<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><br>
            >><br>
            >><br>
            >><br>
            >> --<br>
            >> 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>
            ><br>
            ><br>
            > _______________________________________________<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><br>
            <br>
            <br>
            <br>
          </blockquote>
        </div>
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        <br>
        -- <br>
        <div dir="ltr" class="gmail-m_-6463660961494980599gmail-m_-5100224414877750634gmail_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>
    </blockquote>
    <br>
    <pre class="gmail-m_-6463660961494980599moz-signature" cols="72">-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: <a class="gmail-m_-6463660961494980599moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>
</pre>
  </div>

</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>