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<p>dear Zaabar Foudil <br>
</p>
<p><br>
</p>
<p>the version of Quantum Espresso you are using adopts a new format
of for the output, the information that you are looking for in non
contained in data-file-schema.xml. <br>
</p>
<p><br>
</p>
<p>This new format is compatible with Yambo but you have to
reconmpile p2y following these <a moz-do-not-send="true"
href="http://www.yambo-code.org/doc/databases/p2y_direct.php">instructions</a>
( <a class="moz-txt-link-freetext" href="http://www.yambo-code.org/doc/databases/p2y_direct.php">http://www.yambo-code.org/doc/databases/p2y_direct.php</a> ) <br>
</p>
<p><br>
</p>
<p>Alternatively if you are using a 6.3 or an older version you
can recompile pw after configuring it to use the old format <br>
</p>
<p>You only need to pass the --disable-xml option to the configure
script: <br>
</p>
<p><br>
</p>
<p> ./configure --disable-xml</p>
<p><br>
</p>
<p>I hope this solves your problems. <br>
</p>
<p>Kind regards - Pietro <br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 19/11/18 12:10, foudil zaabar wrote:<br>
</div>
<blockquote type="cite"
cite="mid:HE1PR0701MB24448C56F8247B3B7E2B5F45BED80@HE1PR0701MB2444.eurprd07.prod.outlook.com">
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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
</font><br>
</p>
<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></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>
</font><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>best regards<br>
</div>
<div><br>
</div>
<div><br>
<br>
</div>
<br>
<br>
<div style="color: rgb(0, 0, 0);">
<hr style="display:inline-block;width:98%" tabindex="-1">
<font style="font-size:11pt" face="Calibri, sans-serif"
color="#000000"><b>From:</b> users
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on behalf
of Manu Hegde <a class="moz-txt-link-rfc2396E" href="mailto:mhegde@sfu.ca"><mhegde@sfu.ca></a></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>
<div> </div>
</div>
<div>
<div dir="ltr">
<div dir="ltr">
<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" moz-do-not-send="true">http://www.yambo-code.org/wiki/index.php?title=First_steps:_a_walk_through_from_DFT_to_optical_properties</a></font>
<div id="LPBorder_GT_15426234636010.13850375847983487"
style="margin-bottom: 20px; overflow: auto; width:
100%; text-indent: 0px;">
<table
id="LPContainer_15426234635970.29643336127270115"
style="width: 90%; background-color: rgb(255, 255,
255); position: relative; overflow: auto;
padding-top: 20px; padding-bottom: 20px;
margin-top: 20px; border-top: 1px dotted rgb(200,
200, 200); border-bottom: 1px dotted rgb(200, 200,
200);" role="presentation" cellspacing="0">
<tbody>
<tr style="border-spacing: 0px;" valign="top">
<td
id="TextCell_15426234635980.8966758325438285"
style="vertical-align: top; position:
relative; padding: 0px; display:
table-cell;" colspan="2">
<div
id="LPTitle_15426234635980.5165992940777824"
style="top: 0px; color: rgb(0, 120, 215);
font-weight: 400; font-size: 21px;
font-family:
"wf_segoe-ui_light", "Segoe
UI Light", "Segoe WP
Light", "Segoe UI",
"Segoe WP", Tahoma, Arial,
sans-serif; line-height: 21px;">
<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" moz-do-not-send="true">First
steps: a walk through from DFT to
optical properties - The Yambo Project -
YAMBO code</a></div>
<div
id="LPMetadata_15426234635990.9069057573898539"
style="margin: 10px 0px 16px; color:
rgb(102, 102, 102); font-weight: 400;
font-family:
"wf_segoe-ui_normal",
"Segoe UI", "Segoe
WP", Tahoma, Arial, sans-serif;
font-size: 14px; line-height: 14px;">
<a class="moz-txt-link-abbreviated" href="http://www.yambo-code.org">www.yambo-code.org</a></div>
<div
id="LPDescription_15426234636010.06967183752403439"
style="display: block; color: rgb(102,
102, 102); font-weight: 400; font-family:
"wf_segoe-ui_normal",
"Segoe UI", "Segoe
WP", Tahoma, Arial, sans-serif;
font-size: 14px; line-height: 20px;
max-height: 100px; overflow: hidden;">
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>
</td>
</tr>
</tbody>
</table>
</div>
<br>
</div>
<div class="x_gmail_default"><font face="arial,
helvetica, sans-serif"><br>
</font></div>
<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>
</div>
</div>
<br>
<div class="x_gmail_quote">
<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" moz-do-not-send="true">foufou191085@hotmail.fr</a>>
wrote:<br>
</div>
<blockquote class="x_gmail_quote" style="margin:0 0 0
.8ex; border-left:1px #ccc solid; padding-left:1ex">
<div dir="ltr">
<div id="x_m_-3558028070882079702divtagdefaultwrapper"
dir="ltr" style="font-size:12pt; color:#000000;
font-family:Calibri,Helvetica,sans-serif">
<div>
<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>
<br>
</div>
</div>
</blockquote>
</div>
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