Dear Éric Germaneau<div><br></div><div>Please follow the recent link of  &quot;<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 16px; border-collapse: collapse; ">problem in vc-relax&quot;, there is something same problem (If i understood correctly), Prof. </span><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; font-weight: bold; white-space: nowrap; -webkit-border-horizontal-spacing: 2px; -webkit-border-vertical-spacing: 2px; ">Paolo Giannozzi suggested that, this is </span><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; ">Gfortran problem.</span></div>
<div><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; "><br></span></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Thanks</span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br></span></font></div><div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;">Sanjeev</span></font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><span class="Apple-style-span" style="border-collapse: collapse;"><br></span></font><div><br><div class="gmail_quote">2011/10/7 Éric Germaneau <span dir="ltr">&lt;<a href="mailto:germaneau@gucas.ac.cn">germaneau@gucas.ac.cn</a>&gt;</span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
  
    
  
  <div bgcolor="#CCCCFF" text="#330000">
    Dear all,<br>
    <br>
    Can someone tell me the meaning of the error<div class="im"><br>
    <blockquote><font color="#ff0000">     from calbec : error #        
        1</font><br>
      <font color="#ff0000">      size mismatch</font><br>
    </blockquote></div>
    when running ph.x.<br>
    <br>
    Thank you,<br>
    <br>
                                  Éric.<div><div></div><div class="h5"><br>
    <br>
    On 10/05/2011 08:45 AM, Éric Germaneau wrote:
    </div></div><blockquote type="cite"><div><div></div><div class="h5">
      
      Dear all,<br>
      <br>
      I&#39;m attempting to compute phonon at gamma point of a 2x2x2 crystal
      structure but I get the error bellow :<br>
      <blockquote><font color="#000066"><b>.....</b><br>
               Atomic displacements:<br>
               There are 192 irreducible representations<br>
          <br>
               Representation     1      1 modes - To be done<br>
          <br>
               Representation     2      1 modes - To be done<br>
          <b>....</b><br>
               Representation   191      1 modes - To be done<br>
          <br>
               Representation   192      1 modes - To be done<br>
          <br>
          <br>
               Alpha used in Ewald sum =   2.8000<br>
               PHONON       : 51m 2.98s CPU    51m13.49s WALL<br>
          <br>
          <br>
               Electric Fields Calculation<br>
          <br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font><br>
        <font color="#ff0000">     from calbec : error #         1<br>
               size mismatch</font><br>
        <font color="#000066"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
          <br>
               stopping ...<br>
          Signal 15 received.<br>
          Signal 15 received.<br>
          Signal 15 received.<br>
          Signal 15 received.<br>
          Signal 15 received.<br>
          Signal 15 received.<br>
          Signal 15 received.<br>
          Signal 15 received.<br>
          Signal 15 received.<br>
          Signal 15 received.<br>
          Signal 15 received.<br>
          Signal 15 received.<br>
          Signal 15 received.</font><br>
      </blockquote>
      Here is my input<br>
      <blockquote><font color="#000066">phonons<br>
           &amp;inputph<br>
            tr2_ph=1.0d-14,<br>
            prefix=&#39;S007__086_B4N4.vcrelax.vcrelax_2x2x2&#39;,<br>
            epsil=.true.,<br>
            amass(1)=10.811000,<br>
            amass(2)=14.006700,<br>
              outdir=&#39;./SCF_PH&#39;,<br>
              fildyn=&#39;S007__086_B4N4.vcrelax.vcrelax_2x2x2.dynG&#39;,<br>
             /<br>
            0.0 0.0 0.0</font><br>
      </blockquote>
      What sounds weird to me is that I don&#39;t have any problem when I
      perform the same calculation on the unit cell, I mean the 1x1x1
      structure.<br>
      Before running ph.x I do a regular scf calculation at gamma point
      only which ends normally:<br>
      <blockquote><font color="#000066">K_POINTS automatic<br>
          1 1 1   0 0 0</font><br>
      </blockquote>
      I generate my supercell from the optimized unit cell and do not
      optimized it again due to time consuming.<br>
      I don&#39;t have much experience in phonon calculations so any hits
      are welcome.<br>
      Thank you,<br>
      <br>
                        Éric.<br>
      <br>
      <div>-- <br>
        <center> <font color="#946e8c"> <em> Be the change you wish to
              see in the world<br>
            </em> <small> <font color="#946e8c"> — Mahatma Gandhi —<br>
              </font></small> <br>
            <a href="http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986" target="_blank">Dr.

              Éric Germaneau</a><br>
            <br>
            Graduate University of Chinese Academy of Sciences<br>
            College of Physical Sciences<br>
            Yuquan Road 19A<br>
            Beijing 100049<br>
            China<br>
            <br>
            <small> <em> <font style="color:#498848" face="Times">
                  Please, if possible, don&#39;t send me MS Word or
                  PowerPoint attachments<br>
                  Why? See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html" style="text-decoration:none" target="_blank"><font color="#498848">http://www.gnu.org/philosophy/no-word-attachments.html</font></a>
                </font></em> </small> </font></center>
      </div>
      <br>
      <fieldset></fieldset>
      <br>
      </div></div><pre>_______________________________________________
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    </blockquote><div class="im">
    <br>
    <div>-- <br>
      <center>
        <font color="#946e8c">
          <em>
            Be the change you wish to see in the world<br>
          </em>
          <small>
            <font color="#946e8c">
              — Mahatma Gandhi —<br>
            </font></small>
          <br>
          <a href="http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986" target="_blank">Dr.
            Éric Germaneau</a><br>
          <br>
          Graduate University of Chinese Academy of Sciences<br>
          College of Physical Sciences<br>
          Yuquan Road 19A<br>
          Beijing 100049<br>
          China<br>
          <br>
          <small>
            <em>
              <font style="color:#498848" face="Times">
                Please, if possible, don&#39;t send me MS Word or PowerPoint
                attachments<br>
                Why? See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html" style="text-decoration:none" target="_blank"><font color="#498848">http://www.gnu.org/philosophy/no-word-attachments.html</font></a>
              </font></em>
          </small>
        </font></center>
    </div>
  </div></div>

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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><b>Dr. Sanjeev Kumar Gupta</b><br><b><span style="color:rgb(0, 0, 153)">Post Doctoral Fellow,</span><br style="color:rgb(0, 0, 153)"><span style="color:rgb(0, 0, 153)"></span><i style="color:rgb(0, 0, 153)">(Ministry of New and Renewable Energy</i><span style="color:rgb(0, 0, 153)">)</span><br style="color:rgb(0, 0, 153)">
<span style="color:rgb(0, 153, 0)">Department of Physics,</span><br style="color:rgb(0, 153, 0)"><span style="color:rgb(0, 153, 0)">Bhavnagar University, Bhavnagar-364 022</span><br style="color:rgb(0, 153, 0)"><span style="color:rgb(0, 153, 0)">Gujarat, India</span></b><br>
<br>
</div></div>