<div dir="ltr"><div dir="ltr">On Fri, Sep 10, 2021 at 8:32 AM Jiuyan wei <<a href="mailto:davidjiuyanwei@ap.eng.osaka-u.ac.jp">davidjiuyanwei@ap.eng.osaka-u.ac.jp</a>> wrote:</div><div dir="ltr"><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
  
    
  
  <div>Sorry to borther you, but I can't figure out what is going on
      here.
    </div></blockquote><div><br></div>nobody can, without  a complete input that can be re-run, information on code version, code compilation (with or without hdf5?), parallelism, ... Even with such information, your job require a large amount of computer resources. <br></div><div class="gmail_quote"><br></div><div class="gmail_quote">The first thing to check in case of I/O error is whether you have permission to write and enough disk space. The error code indicates that the code stopped while writing the Miller indices of G-vectors, a rather large array<br></div><div class="gmail_quote"><br></div><div class="gmail_quote">Paolo<br></div><div class="gmail_quote"><br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>However, when I run it , it converged in 21 iterations, but
      returns the error:
    <p>    Error in routine write_rhog (2):<br>
           error writing file ./outdirsih/si.save/charge-density.dat</p>
    <p>And the Fermi energy is    -1.5366 ev, but I calculated the
      Si(111)-7x7 model. <br>
    </p>
    <p>So I don't know what's wrong. <br>
    </p>
    <p>Thank you very much, the program as below.</p>
    <p><br>
    </p>
    <p>&control<br>
          calculation = 'scf'<br>
          restart_mode='from_scratch'<br>
          prefix = 'si'<br>
          outdir = './outdirsih'<br>
          pseudo_dir = './'<br>
      /<br>
      &system<br>
          ibrav=0, <br>
          nat=249, <br>
          ntyp=2,<br>
          ecutwfc=70,<br>
          occupations='smearing',<br>
          smearing='gaussian',<br>
          degauss=0.005,<br>
      /<br>
      &electrons<br>
        mixing_beta     = 0.3,<br>
        conv_thr     = 1.0d-4,<br>
        mixing_mode         = 'plain',<br>
        electron_maxstep    = 100,<br>
        diagonalization     = 'david',<br>
      <br>
      /<br>
      ATOMIC_SPECIES<br>
       Si  28.0855  Si.pbe-n-rrkjus_psl.1.0.0.UPF<br>
       H  1.00794  H.pbe-rrkjus_psl.1.0.0.UPF<br>
       <br>
      CELL_PARAMETERS angstrom<br>
      23.8 13.8 0<br>
      23.8 -13.8 0<br>
      0 0 25<br>
      <br>
      ATOMIC_POSITIONS (angstrom)<br>
      Si    0    0    5.995283<br>
      Si    22.60101396    -11.74380448    5.196164<br>
      H    22.60101396    -11.74380448    3.997595<br>
      Si    3.390223586    1.9573465    5.995283<br>
      Si    29.38240991    -7.817054808    9.1871<br>
      Si    25.99123668    -9.786458483    5.196164<br>
      .</p>
    <p>.</p>
    <p>.</p>
    <p>H    22.60101356    11.74380421    3.997595<br>
      Si    40.76004269    0.076177146    10.141784<br>
      Si    33.92003049    -3.932368198    10.083198<br>
      Si    27.18230084    -7.870078119    10.114044<br>
      Si    33.95989742    3.965248244    10.088524<br>
      <br>
      <br>
      K_POINTS (automatic)<br>
        1 1 1 0 0 0<br>
    </p>
    <p><br>
    </p>
    <p>The output as follow:<br>
    </p>
    <p><br>
           the Fermi energy is    -1.5366 ev<br>
      <br>
      !    total energy              =   -2327.71873288 Ry<br>
           Harris-Foulkes estimate   =   -2327.71880252 Ry<br>
           estimated scf accuracy    <       0.00008108 Ry<br>
      <br>
           The total energy is the sum of the following terms:<br>
      <br>
           one-electron contribution =  -16132.54435952 Ry<br>
           hartree contribution      =    8203.78916850 Ry<br>
           xc contribution           =   -1261.97483151 Ry<br>
           ewald contribution        =    6863.02369699 Ry<br>
           smearing contrib. (-TS)   =      -0.01240733 Ry<br>
      <br>
           convergence has been achieved in  21 iterations<br>
      <br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
           Error in routine write_rhog (2):<br>
           error writing file ./outdirsih/si.save/charge-density.dat<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
      <br>
           stopping ...</p>
    <p><br>
    </p>
    <p><br>
    </p>
    <p>--------</p>
    <p>Thank you very much.</p>
    <p><br>
    </p>
    <p>Best wishes,<br>
    </p>
    <p>David Wei</p>
    <p>Osaka University, Osaka, Japan<br>
    </p>
  </div>

_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</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" 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 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>