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<p style="margin-top:0;margin-bottom:0"><font face="arial, helvetica, sans-serif">dear Manu</font></p>
<p style="margin-top:0;margin-bottom:0"><font face="arial, helvetica, sans-serif">thanks for your help
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<p style="margin-top:0;margin-bottom:0">i used W_collect <span>=true for scf and nscf calculation, as you told me , in the"
<span>outdir = './test',</span> " , i<span id="result_box" class="" style="" lang="en"><span class=""> only got the file "mose2.xml" and the folder "mose2.save" without
<span>g-vectors(k-points), <br>
</span></span></span></span></p>
<p style="margin-top:0;margin-bottom:0"><span><span id="result_box" class="" style="" lang="en"><span class=""><span>>~ls /mose2.save<br>
</span></span></span></span></p>
<p style="margin-top:0;margin-bottom:0"><span><span id="result_box" class="" style="" lang="en"><span class=""></span></span></span><span></span>charge-density.dat wfc10.dat wfc14.dat wfc18.dat wfc3.dat wfc7.dat<br>
<span></p>
<div>data-file-schema.xml wfc11.dat wfc15.dat wfc19.dat wfc4.dat wfc8.dat<br>
Mo_dojo_r.upf wfc12.dat wfc16.dat wfc1.dat wfc5.dat wfc9.dat<br>
Se_dojo_r.upf wfc13.dat wfc17.dat wfc2.dat wfc6.dat</div>
<div>NOTE: <font style="font-size:11pt" face="Calibri, sans-serif" color="#000000">
<span id="result_box" class="" style="" lang="en"><span class="">I used the same input using espresso-5.4.0, this gave me the complete data.save (g-vectors, data-file.xml, <span>charge-density.da</span>, gvectors.dat
<span>Mo_dojo_r.upf, <span>Se_dojo_r.upf</span> </span></span><span>)</span></span>
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<div>best regards<br>
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<div><br>
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</span><br>
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<font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Manu Hegde <mhegde@sfu.ca></font><br>
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Sent:</b> Saturday, November 17, 2018 6:56 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> Re: [QE-users] how to get data.save for yambo code using qe-6.3</font>
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<div class="x_gmail_default" style="font-family:arial,helvetica,sans-serif">You should use wf_collect= true for scf calculations. make sure you have g-vectors saved in your output. Follow this tutorial,</div>
<div class="x_gmail_default"><font face="arial, helvetica, sans-serif"><a href="http://www.yambo-code.org/wiki/index.php?title=First_steps:_a_walk_through_from_DFT_to_optical_properties" id="LPlnk916258" class="OWAAutoLink" previewremoved="true">http://www.yambo-code.org/wiki/index.php?title=First_steps:_a_walk_through_from_DFT_to_optical_properties</a></font>
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<a id="LPUrlAnchor_15426234635990.43964684772224594" style="text-decoration: none;" href="http://www.yambo-code.org/wiki/index.php?title=First_steps:_a_walk_through_from_DFT_to_optical_properties" target="_blank">First steps: a walk through from DFT to optical
properties - The Yambo Project - YAMBO code</a></div>
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www.yambo-code.org</div>
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In this tutorial you will learn how to calculate optical spectra using Yambo, starting from a DFT calculation and ending with a look at local field effects in the optical response.</div>
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<div class="x_gmail_default"><font face="arial, helvetica, sans-serif">HTH,</font></div>
<div class="x_gmail_default"><font face="arial, helvetica, sans-serif">Manu</font></div>
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<div dir="ltr">On Sat, Nov 17, 2018 at 5:48 AM foudil zaabar <<a href="mailto:foufou191085@hotmail.fr" id="LPlnk890442" class="OWAAutoLink" previewremoved="true">foufou191085@hotmail.fr</a>> wrote:<br>
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<p style="margin-top:0; margin-bottom:0">dear all</p>
<p style="margin-top:0; margin-bottom:0">can any one help me to know how to get data.save for yambo code using qe-6.3<br>
</p>
<p style="margin-top:0; margin-bottom:0">i want to calculat scf and nscf using <span>qe-6.3</span>, to get the data base ""prefix.save "" for yambo calculation but </p>
<p style="margin-top:0; margin-bottom:0"><span>i have got only the wavefunction without the k points (<span id="x_m_-3558028070882079702x_x_result_box" class="x_m_-3558028070882079702x_x_short_text" lang="en"><span>eigenvalues</span></span>)<span id="x_m_-3558028070882079702x_x_result_box" class="x_m_-3558028070882079702x_x_short_text" lang="en"><span></span></span></span></p>
<p style="margin-top:0; margin-bottom:0"><span> </span>i used the following flags in the control namelist <span></span></p>
<p style="margin-top:0; margin-bottom:0">for scf <br>
</p>
<div>&CONTROL<br>
calculation = 'scf',<br>
pseudo_dir = '/local/funsilab/karim/foud/outil',<br>
restart_mode='from_scratch',<br>
prefix='mose2',<br>
outdir = './test',<br>
etot_conv_thr = 1.0D-6<br>
verbosity = 'high' ,<br>
<br>
</div>
<div>#### for nscf###""<br>
/</div>
<div>calculation = 'nscf',<br>
pseudo_dir = "/local/funsilab/karim/foud/outil",<br>
restart_mode='from_scratch',<br>
prefix='mose2',<br>
outdir = './test',<br>
etot_conv_thr = 1.0D-6<br>
wf_collect= .true.<br>
verbosity = 'high' ,</div>
<div>############</div>
<div><span id="x_m_-3558028070882079702x_x_result_box" class="x_m_-3558028070882079702x_x_short_text" lang="en"><span>knowing, that i have used the same input for qe-5.4.0 but have gote the point k and the wavefunction</span></span></div>
<div><span id="x_m_-3558028070882079702x_x_result_box" class="x_m_-3558028070882079702x_x_short_text" lang="en"><span><br>
</span></span></div>
<div><span id="x_m_-3558028070882079702x_x_result_box" class="x_m_-3558028070882079702x_x_short_text" lang="en"><span>best regards<br>
</span></span></div>
<div><br>
</div>
<div>zaabar foudil <br>
</div>
<div>university of bejaia <br>
</div>
algeria</div>
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