<div dir="ltr"><div>You shouldn't use symmetry in MD simulations: set nosym=.true.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Nov 5, 2016 at 3:21 AM, Allen Majewski <span dir="ltr"><<a href="mailto:almno10@ufl.edu" target="_blank">almno10@ufl.edu</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 all,</p>
    <p>pw.x halted with this error during an md calculation,  just after
      the first set of new atomic positions was printed.<br>
    </p>
    <p>Curiously, the error is not thrown if I reduce ecutwfc, ecutrho
      to 60,600 respectively. An otherwise identical input file works
      perfectly with reduced cutoffs. Increasing ecut results in the
      error too.<br>
    </p>
    <p>Here is the input file, if you'd like to see:<a href="http://pastebin.com/raw/J41Pfrkj" target="_blank">
        http://pastebin.com/raw/<wbr>J41Pfrkj</a><br>
    </p>
    <p>Here is the error message:<br>
    </p>
    <p><font face="Courier New, Courier, monospace">majewski@hadron >
        tail -n20 md.ecut100.out<br>
      </font></p>
    <p><font face="Courier New, Courier, monospace">     kinetic energy
        (Ekin) =     0.13110616 Ry<br>
             temperature           =   600.00000000 K <br>
             Ekin + Etot (const)   =  -547.94402322 Ry<br>
             Ions kinetic stress =       5.94 (kbar)<br>
                                      <wbr>   6.05     -1.19     -1.76<br>
                                      <wbr>  -1.19      5.94     -1.99<br>
                                      <wbr>  -1.76     -1.99      5.84<br>
        <br>
        <br>
        <br>
             Linear momentum :   -0.0000000000    0.0000000000   
        0.0000000000<br>
        <br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
             Error in routine checkallsym (1):<br>
             some of the original symmetry operations not satisfied<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
        <br>
             stopping ...<span class="HOEnZb"><font color="#888888"><br>
        <br>
      </font></span></font></p><span class="HOEnZb"><font color="#888888">
    <p><br>
    </p>
    <p><br>
    </p>
    <div class="m_5895025030855611014moz-signature">-- <br>
      <b>Allen Majewski</b><br>
      ------------------<br>
      <a href="http://www.phys.ufl.edu/%7Emajewski" target="_blank">http://www.phys.ufl.edu</a><br>
      Department of Physics <br>
      University of Florida, NPB B164<br>
      <a class="m_5895025030855611014moz-txt-link-abbreviated" href="mailto:majewski@phys.ufl.edu" target="_blank">majewski@phys.ufl.edu</a><br>
      <br>
    </div>
  </font></span></div>

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<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</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>
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