<div dir="ltr"><div><div>Dear Uzunok,<br></div> many thanks for the information. But I don't have any negative frequencies it seems. Here I am attaching the files, please see and tell me where am I wrong?<br><br></div>thanks in advance,<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Dec 26, 2017 at 1:36 PM, Hüseyin Yasin Uzunok <span dir="ltr"><<a href="mailto:hyuzunok@sakarya.edu.tr" target="_blank">hyuzunok@sakarya.edu.tr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">That probably means you have negative values in your elph.in.1 file. Just open it and change the values to zero and rerun the lambda.x again.</div><div class="gmail_extra"><br><div class="gmail_quote">25 Ara 2017 22:14 tarihinde "pachineela rambabu" <<a href="mailto:rams.hcu@gmail.com" target="_blank">rams.hcu@gmail.com</a>> yazdı:<div><div class="h5"><br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Hi, thanQ for your reply. I am getting phonon dispersion now. But getting problem in lambda.out file as follows:<br><b><br> lambda = 0.919464 ( NaN ) <log w>= NaN K N(Ef)= 6.988731 at degauss= 0.005<br> lambda = 0.942358 ( NaN ) <log w>= NaN K N(Ef)= 7.622487 at degauss= 0.010<br> lambda = 0.966873 ( NaN ) <log w>= NaN K N(Ef)= 7.828849 at degauss= 0.015<br> lambda = 0.975391 ( NaN ) <log w>= NaN K N(Ef)= 7.866457 at degauss= 0.020<br> lambda = 0.978280 ( NaN ) <log w>= NaN K N(Ef)= 7.865753 at degauss= 0.025<br> lambda = 0.977141 ( NaN ) <log w>= NaN K N(Ef)= 7.844630 at degauss= 0.030<br> lambda = 0.972642 ( NaN ) <log w>= NaN K N(Ef)= 7.804841 at degauss= 0.035<br> lambda = 0.965423 ( NaN ) <log w>= NaN K N(Ef)= 7.747033 at degauss= 0.040<br> lambda = 0.955786 ( NaN ) <log w>= NaN K N(Ef)= 7.672706 at degauss= 0.045<br> lambda = 0.944028 ( NaN ) <log w>= NaN K N(Ef)= 7.584531 at degauss= 0.050<br>lambda omega_log T_c<br> 0.91946 NaN NaN<br> 0.94236 NaN NaN<br> 0.96687 NaN NaN<br> 0.97539 NaN NaN<br> 0.97828 NaN NaN<br> 0.97714 NaN NaN<br> 0.97264 NaN NaN<br> 0.96542 NaN NaN<br> 0.95579 NaN NaN<br> 0.94403 NaN NaN</b><br><br></div>Help in this regard is highly appreciated.<br><br></div>thanks in advance,<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Dec 25, 2017 at 6:47 PM, Vahid Askarpour <span dir="ltr"><<a href="mailto:vh261281@dal.ca" target="_blank">vh261281@dal.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word;line-break:after-white-space">
For GaN, I use the following <a href="http://q2r.in" target="_blank">q2r.in</a>:
<div><br>
</div>
<div>&input <br>
fildyn=“peace.xml"<br>
zasr='simple',<br>
flfrc='gan.fc'<br>
/<br>
6 6 6<br>
28<br>
gan.dyn1<br>
gan.dyn2<br>
gan.dyn3<br>
….</div>
<div>….</div>
<div>Gan.dyn28</div>
<div><br>
</div>
<div>You may replace peace with your favourite word.</div>
<div><br>
</div>
<div>For <a href="http://matdyn.in" target="_blank">matdyn.in</a>, I use the following <a href="http://matdyn.in" target="_blank">matdyn.in</a>:</div>
<div><br>
</div>
<div> &input<br>
asr='simple', amass(1) = 69.723, amass(2) = 14.007, <br>
flfrc='gan.fc.xml', flfrq='gan.crystal.freq', q_in_cryst_coord=.true.<br>
/<br>
231 <br>
0.0000000 0.0000000 0.000<wbr>0000 0<br>
0.0166667 -0.0083333 0.000<wbr>0000 0<br>
0.0333333 -0.0166667 0.000<wbr>0000 0<br>
0.0500000 -0.0250000 0.000<wbr>0000 0<br>
0.0666667 -0.0333333 0.000<wbr>0000 0<br>
…..</div>
<div> …..</div>
<div><br>
</div>
<div>Cheers,</div>
<div><br>
</div>
<div>Vahid</div>
<div><br>
</div>
<div>Vahid Askarpour<br>
Department of Physics and Atmospheric Science<br>
Dalhousie University,<br>
Halifax, NS, Canada<br>
<br>
<div><br>
<blockquote type="cite"><div><div class="m_-4833170131975021237m_5345060589069869101h5">
<div>On Dec 25, 2017, at 3:40 AM, pachineela rambabu <<a href="mailto:rams.hcu@gmail.com" target="_blank">rams.hcu@gmail.com</a>> wrote:</div>
<br class="m_-4833170131975021237m_5345060589069869101m_2713730280290175422Apple-interchange-newline">
</div></div><div><div><div class="m_-4833170131975021237m_5345060589069869101h5">
<div dir="ltr">
<div>
<div>Dear Forum, <br>
</div>
I have run a ph.x calculation for phonon dispersion including spin-orbit coupling using 4x4x4 grid with qe5.4.0. version. At the end of the calculation, I got dyn files in case.dyn.xml format instead of case.dyn. Here I am unable to use this
case.dyn.xml for further running q2r.x and matdyn.x to obtain case.fc and case.freq. Please help me in this regard.<br>
<br>
</div>
thanks in advance,<br>
<div>
<div>
<div>-- <br>
<div class="m_-4833170131975021237m_5345060589069869101m_2713730280290175422gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div>
<div><b>P. Rambabu</b><br>
</div>
PhD Scholor<br>
</div>
<div>Department of Physics, IIT Hyderabad,</div>
<div>Kandi, SangaReddy, Telangana, India.<br>
</div>
</div>
Mobile: <a href="tel:(907)%20450-8220" value="+19074508220" target="_blank">9074508220</a>.<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
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