<div dir="ltr"><div>Respected sir,</div><div>My equilibrium lattice parameter is 9.1334 a.u. But I want to compute phonons on compressing and relaxing the structure, hence the above calculation is done at 6.1141 a.u. This could be the reason for the imaginary modes that you are talking about. <br></div><div>Can just removing the spaces solve the issue?<br></div><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">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>
</div>
<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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