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I recommend you repeat the calculation of the 3rd point using the
first_q and last_q input variables (check the manual for more info)<br>
<br>
good work!<br>
<br>
<div class="moz-cite-prefix">On 13/06/2015 06:07, nirav msc wrote:<br>
</div>
<blockquote
cite="mid:310746029.1258387.1434168435910.JavaMail.yahoo@mail.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff;
font-family:verdana, helvetica, sans-serif;font-size:13px">
<div id="yui_3_16_0_1_1434166026230_3124"><span></span></div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2449"
dir="ltr">
<div id="yui_3_16_0_1_1434166026230_3214"><span style=""
class="" id="yui_3_16_0_1_1434166026230_2457">Dear QE
Users and Developers,</span></div>
<div id="yui_3_16_0_1_1434166026230_3217"><br>
</div>
<div id="yui_3_16_0_1_1434166026230_3219">I am using Quantum
espresso version 5.0.2. While performing phonon
calculations, my run got interrupted leaving dyn3
calculations midway, i resumed my calculations to finish
dyn3 computations.</div>
<div id="yui_3_16_0_1_1434166026230_4861"><br>
</div>
</div>
<div id="yui_3_16_0_1_1434166026230_3132">
<div id="yui_3_16_0_1_1434166026230_3131">
<div style="" class="" id="yui_3_16_0_1_1434166026230_2491"
dir="ltr">
<div id="yui_3_16_0_1_1434166026230_3202">while continuing
phonon calculations with q2r.x <span class=""
id="yui_3_16_0_1_1434166026230_2446"
style="color:rgb(0,0,0);font-family:verdana,
helvetica, sans-serif;font-size:13px;">I got the
following error.</span></div>
<div id="yui_3_16_0_1_1434166026230_4843"><br>
</div>
<div id="yui_3_16_0_1_1434166026230_3185">"<b style=""
class="" id="yui_3_16_0_1_1434166026230_2490">At line
272 of file io_dyn_mat_old.f90 (unit = 1, file =
'Fe3Ni.dyn3')</b><b style="" class=""
id="yui_3_16_0_1_1434166026230_2494"><br>
</b></div>
<div id="yui_3_16_0_1_1434166026230_3198"><b style=""
class="" id="yui_3_16_0_1_1434166026230_2494">
Fortran run time error: Bad real number in item 1 of
list input</b>"</div>
</div>
<div style="" class="" id="yiv6007616501yqtfd71646">
<div style="" class=""
id="yui_3_16_0_1_1434166026230_2445"> </div>
</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2501"
dir="ltr"> My input <a moz-do-not-send="true" style=""
class="" id="yui_3_16_0_1_1434166026230_2500"
rel="nofollow" shape="rect" target="_blank"
href="http://ph.in/">ph.in</a> file as follow. <br
style="" class="" clear="none">
</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2444"
dir="ltr"><br style="" class="" clear="none">
</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2502"
dir="ltr">Phonons of Fe3Ni</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2443"> &inputph</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2434">
tr2_ph=1.0d-12</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2517">
prefix="Fe3Ni"</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2510"
dir="ltr"> recover=.true.,</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2516"
dir="ltr"> ldisp=.true.,</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2511"
dir="ltr"> nq1=2, nq2=2, nq3=2</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2512"
dir="ltr"> amass(1)=55.845,</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2513"
dir="ltr"> amass(2)=58.6934,</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2515"
dir="ltr"> outdir='/tmp/',</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_2477"
dir="ltr">
<div id="yui_3_16_0_1_1434166026230_3199" dir="ltr">
fildyn='Fe3Ni.dyn',</div>
<div id="yui_3_16_0_1_1434166026230_3992" dir="ltr"><br>
</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3774" dir="ltr">
<div id="yui_3_16_0_1_1434166026230_4048">At the end of
my phonon calculation I have got the very strange
"dyn.3" file in which during diagonalizing the
dynamical matrix <br>
</div>
<div id="yui_3_16_0_1_1434166026230_4049">for q =
(0.000000000 -1.000000000 0.000000000), it gives the
values as follow.</div>
</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3773" dir="ltr"><br
style="" class="" clear="none">
</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3772" dir="ltr">omega(1)
= -2974966.704994 [THz]= ************ [cm-1]</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3778" dir="ltr"><br
style="" class="" clear="none">
</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3779" dir="ltr">omega(2)
= -2974966.704994 [THz]= ************ [cm-1]<br style=""
class="" clear="none">
</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3780" dir="ltr"><br
style="" class="" clear="none">
</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3781" dir="ltr">
<div id="yui_3_16_0_1_1434166026230_4601" dir="ltr">i.e.
code is not able to print the frequency in cm-1 due to
extremely large value. <br>
</div>
<div id="yui_3_16_0_1_1434166026230_4824" dir="ltr"><br>
</div>
</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3783" dir="ltr">kindly
suggest, where I am going to wrong, Whether it is due to
restart of the Phonon calculations or due to wrong input
or due to the structure related problem?</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3784" dir="ltr"><br
style="" class="" clear="none">
</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3785" dir="ltr">Thanks in
advance</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3795" dir="ltr"><br
style="" class="" clear="none">
</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3794" dir="ltr">Your help
will be highly appriciated for the same.</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3798" dir="ltr"><br
style="" class="" clear="none">
</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3793" dir="ltr"><br
style="" class="" clear="none">
</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3799" dir="ltr">Nirav
Pandya</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3800" dir="ltr">Ph.D.
student</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3801" dir="ltr">Gujarat
Univesity,</div>
<div style="" class=""
id="yui_3_16_0_1_1434166026230_3802" dir="ltr">
<div dir="ltr">India</div>
</div>
<div style="" class="" dir="ltr"><br style="" class="">
</div>
</div>
</div>
<div style="" class="" id="yui_3_16_0_1_1434166026230_3131"> </div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
<a class="moz-txt-link-freetext" href="http://www.impmc.upmc.fr/~paulatto/">http://www.impmc.upmc.fr/~paulatto/</a>
23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 </pre>
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