<div dir="ltr"><div><div><div>Dear Ullah,<br></div>I use Gnuplot or Xmgrace but it's a matter of taste. Just be careful that the first column contains text<br></div>Best,<br></div>Dario<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Aug 19, 2016 at 3:23 AM, Ullah, Habib <span dir="ltr"><<a href="mailto:hu203@exeter.ac.uk" target="_blank">hu203@exeter.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">Hi,
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">Thanks Dario, and I solved the issue. Actually, in the case of CH4, I generated only five Lanczos iteration when open the CH4.tddfpt-st-out.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> Lanczos iteration: 5 Pol:1<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> lr_apply_liouvillian: not applying interaction<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> alpha(00000005)= 0.000000000000000E+00<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> beta (00000005)= 0.121609176647445E+02<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> gamma(00000005)= 0.121609176647445E+02<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> z1= 1 0.000000000000000E+00 0.000000000000000E+00<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> End of Lanczos iterations<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> Finished linear response calculation...<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">But for the Benzene, I generated 1500, and got Benzene.plot by execution of turbo_spectrum.x. Which software will be best for plotting? I tried with
excel but could not plot.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">Kind regards<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">Habib
<u></u><u></u></span></p>
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<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif" lang="EN-US">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif" lang="EN-US"> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@<wbr>pwscf.org</a>]
<b>On Behalf Of </b>Ullah, Habib<br>
<b>Sent:</b> 19 August 2016 0:13</span></p><div><div class="h5"><br>
<b>To:</b> PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
<b>Subject:</b> Re: [Pw_forum] Error in turbu_spectrum.x<u></u><u></u></div></div><p></p>
</div>
</div><div><div class="h5">
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">Dear Dario,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">Thanks for yor reply, actually for the first time I am doing this simulations, please kindly have a look on the attached snapshot of my directory.
I think, I did not generate at least 450 Lanczos iterations, I don’t have an idea how to do? But first I run the PW.x, successfully followed by turbo_lanczos.x (stage one) and then again the stage 2, and finally, got error in the
</span>turbo_spectrum.x.<span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:13.5pt;font-family:"Cambria",serif;color:black;background:white">Kind Regards</span><u></u><u></u></p>
<p class="MsoNormal" style="background:white"><i><span style="font-size:13.5pt;font-family:"Cambria",serif;color:fuchsia">Habib Ullah</span></i><span style="font-family:"Calibri",sans-serif;color:black"><u></u><u></u></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00b0f0;background:white">Ph.D Student in Renewable Energy,</span><span style="font-family:"Calibri",sans-serif;color:black"><u></u><u></u></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00b0f0">Environment and Sustainability Institute,</span><span style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><u></u><u></u></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00b0f0">College of Engineering, Mathematics and Physical Science,</span><span style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><u></u><u></u></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00b0f0">University of Exeter,</span><span style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><u></u><u></u></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00b0f0">Penryn Campus, Penryn, TR10 9FE, UK</span><span style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><u></u><u></u></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00b0f0">phone; <a href="tel:%2B44%280%291326259320" value="+441326259320" target="_blank">+44(0)1326259320</a><br>
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<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00b0f0">Email; </span><a href="mailto:hu203@exeter.ac.uk" target="_blank"><span style="font-family:"Cambria",serif">hu203@exeter.ac.uk</span></a><span style="font-family:"Cambria",serif;color:#212121"> </span><span style="font-family:"Cambria",serif;color:#00b0f0"> </span><span style="font-size:11.5pt;font-family:"Calibri",sans-serif;color:#212121"><u></u><u></u></span></p>
<p class="MsoNormal" style="background:white"><span style="font-family:"Cambria",serif;color:#00b0f0">web; </span><a href="http://emps.exeter.ac.uk/renewable-energy/staff/hu203" target="_blank"><span style="font-family:"Cambria",serif">http://emps.exeter.ac.uk/<wbr>renewable-energy/staff/hu203</span></a><span style="font-family:"Calibri",sans-serif;color:black"><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"><u></u> <u></u></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif" lang="EN-US">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif" lang="EN-US">
</span><a href="mailto:pw_forum-bounces@pwscf.org" target="_blank"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif" lang="EN-US">pw_forum-bounces@pwscf.org</span></a><span style="font-size:11.0pt;font-family:"Calibri",sans-serif" lang="EN-US"> [</span><a href="mailto:pw_forum-bounces@pwscf.org" target="_blank"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif" lang="EN-US">mailto:pw_forum-bounces@<wbr>pwscf.org</span></a><span style="font-size:11.0pt;font-family:"Calibri",sans-serif" lang="EN-US">]
<b>On Behalf Of </b>dario rocca<br>
<b>Sent:</b> 18 August 2016 11:05 PM<br>
<b>To:</b> PWSCF Forum <</span><a href="mailto:pw_forum@pwscf.org" target="_blank"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif" lang="EN-US">pw_forum@pwscf.org</span></a><span style="font-size:11.0pt;font-family:"Calibri",sans-serif" lang="EN-US">><br>
<b>Subject:</b> Re: [Pw_forum] Error in turbu_spectrum.x<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Dear Ullah,<u></u><u></u></p>
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<p class="MsoNormal">you are mentioning an error in the postprocessing. Did you generate at least 450 Lanczos iterations with the turbo_lanczos.x code?<u></u><u></u></p>
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<p class="MsoNormal">Best,<u></u><u></u></p>
</div>
<p class="MsoNormal">Dario<u></u><u></u></p>
</div>
<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">On Thu, Aug 18, 2016 at 2:49 PM, Ullah, Habib <<a href="mailto:hu203@exeter.ac.uk" target="_blank">hu203@exeter.ac.uk</a>> wrote:<u></u><u></u></p>
<blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt">
<p class="MsoNormal">Dear All,<br>
<br>
I'm doing simulation for the absorption spectrum of CH4 using; turbo_spectrum.x. I read the paper provided in the TDDFPT section of QE (turboTDDFT - a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional
perturbation theory). However, I am getting an error in the running of turbo_spectrum.x (see output below).<br>
Parallel version (MPI), running on 7 processors<br>
R & G space division: proc/nbgrp/npool/nimage = 7<br>
<br>
Reading 5 Lanczos steps for direction 1<br>
450 steps will be considered<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
Error in routine tddfpt_calculate_spectrum (1):<br>
Error in Itermax0<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
<br>
I read the forum but could not found similar issue that is why posting.<br>
My input is!<br>
&lr_input<br>
prefix='ch4',<br>
outdir='/home/ISAD/hu203/<wbr>habib/espresso-5.0.3/TDDFPT/<wbr>Examples/CH4/',<br>
itermax=10000<br>
itermax0=450<br>
extrapolation="osc"<br>
epsil=0.01<br>
end=3.50d0<br>
increment=0.001d0<br>
start=0.0d0<br>
ipol=4<br>
/<br>
<br>
<br>
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