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<p>Dear Vipul,</p>
<p><br>
</p>
<p>Please provide all input and output files of your calculations. </p>
<p><br>
</p>
<p>- It is recommended to use the latest version of QE;</p>
<p>- Concerning pseudos, have a look at SSSP: <a href="https://www.materialscloud.org/discover/sssp/table/efficiency" class="x_OWAAutoLink" id="LPlnk54337">https://www.materialscloud.org/discover/sssp/table/efficiency</a></p>
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<p>Greetings,</p>
<p>Iurii</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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<a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP">http://people.epfl.ch/265334</a><br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Vipul Shivaji Ghemud <vipul@physics.unipune.ac.in><br>
<b>Sent:</b> Thursday, May 9, 2019 7:52:14 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Absorption spectra of a bulk material</font>
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<div class="PlainText">Dear all,<br>
<br>
For a system (experimentally which is semi-conductor) with GGA calculation<br>
I am getting band crossing i.e., no band gap. But, when I add HSE flags I<br>
get around 2 eV gap (which is desired). I have optimized the parameters<br>
and K-mesh (6 6 3 0 0 0). I want to calculate absorption coefficient of<br>
this system. I first run the scf, followed by turbo_davidson file and<br>
finally turbo_spectrum. But, while doing the turbo_davidson processing, I<br>
am getting following output and the run stops:<br>
<br>
<br>
<br>
" Program turboTDDFT v.6.1 (svn rev. 13369) starts on 8May2019 at 16:<br>
2:30<br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",<br>
in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br>
<br>
Parallel version (MPI), running on 28 processors<br>
R & G space division: proc/nbgrp/npool/nimage = 28<br>
<br>
Reading data from directory:<br>
./out/cfts.save<br>
Message from routine read_xml_file:<br>
file ./out/cfts.save not guaranteed to be safe for post-processing<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
td.out (END) "<br>
<br>
<br>
I am getting the same message for GGA calculation also. I have given<br>
K_POINTS (GAMMA). Currently I am using .pbe-mt_fhi.UPF pseudopotential,<br>
what type of pseudopotential is to be used ? Please suggest where am I<br>
going wrong ?<br>
<br>
<br>
<br>
Thanks in advance<br>
<br>
<br>
<br>
-- <br>
Vipul S. Ghemud<br>
Ph.D. student.<br>
Dept of Physics,<br>
SPPU, Ganeshkhind,<br>
Pune- 411007.<br>
<br>
_______________________________________________<br>
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