<div dir="ltr"><div dir="ltr"></div><div>On Wed, May 27, 2020 at 8:47 AM Pooja Vyas <<a href="mailto:poojavyas595@gmail.com">poojavyas595@gmail.com</a>> wrote:</div><div><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 dir="ltr">Can just removing the spaces solve the issue?<br></div></blockquote><div><br></div><div>removing, no. Adding a space where it is needed, yes. More exactly: it will solve the problem of the "bad read". I don't know whether such a large imaginary term is a sign of some other problem, though. For sure the part of the code that writes dynamical matrices must be fixed</div><div><br></div><div>Paolo<br></div><div><br></div><div><br></div><div> <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 dir="ltr"><div>Any kind of help is appreciated<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 27, 2020 at 12:12 PM Lorenzo Monacelli <<a href="mailto:lorenzo.monacelli@roma1.infn.it" target="_blank">lorenzo.monacelli@roma1.infn.it</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>
<p>For example in line 19:</p>
<p> -7.61366009-13.18724611 3.04861427 5.28035480
-7.61366009-13.18724611</p>
<p>The space between the real and imaginary part of the last complex
number is so small that they merge together (and FORTRAN
complains).</p>
<p>Maybe simply adding a white space there (and in all the multiple
places it happens) can solve the issue. <br>
How did you generate dynamical matrices? If they were done with
ph.x, then maybe this is a bug that should be fixed (and it should
be super easy). </p>
<p>It is also true that, looking at the negative imaginary modes you
are obtaining, probably something wrong happened, like a very
under converged choice of the pw.x parameters, a wrong cell or
atomic positions, etc...</p>
<p>Bests,</p>
<p>Lorenzo</p>
<div>On 27/05/20 08:32, Pooja Vyas wrote:<br>
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<blockquote type="cite">
<div dir="ltr">
<div>Dear users,</div>
<div>Attached file is 6.1141.dyn3. But couldn't find any error.<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, May 27, 2020 at 11:56
AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</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 dir="ltr">
<div dir="ltr">On Wed, May 27, 2020 at 7:19 AM Pooja Vyas
<<a href="mailto:poojavyas595@gmail.com" target="_blank">poojavyas595@gmail.com</a>>
wrote:<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 dir="ltr">
<pre><span style="font-family:arial,sans-serif">At line 273 of file io_dyn_mat_old.f90 (unit = 1, file = '6.1141.dyn3')
Fortran runtime error: Bad real number in item 3 of list input</span></pre>
</div>
</blockquote>
</div>
look into file 6.1141.dyn3: likely you will notice something
anomalous. The error message also tells you where the "bad
real number" is read<br>
<div><br>
</div>
<div>Paolo<br>
</div>
<div>-- <br>
<div dir="ltr">
<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>
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</div>
</div>
</div>
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</div>
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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>
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_______________________________________________<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>
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