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<p>Hi Zahra,</p>
<p><br>
</p>
<p> Sorry I forgot to add perhaps the most important thing, which is look at the QE examples and read the manuals thoroughly, you can even read headers in the fortran files which have valuable information such as how to proceed with calculations and references
to papers that describe the underlying theory.</p>
<p><br>
</p>
<p>Kindest regards,</p>
<p>Louis<br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of Louis Fry-Bouriaux <ellf@leeds.ac.uk><br>
<b>Sent:</b> 12 February 2017 17:53:02<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> Re: [Pw_forum] homo and lumo</font>
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<p>Hi Zahra,</p>
<p><br>
</p>
<p> I do not have much experience with QE myself, and have very little knowledge of what you are trying to do, but I would suggest trying to find papers and online resources that treat this problem in some way or other.</p>
<p><br>
</p>
<p> After a quick search I found this study that made use of QE:<br>
</p>
<p> <a previewremoved="true" id="LPlnk424320" href="https://arxiv.org/pdf/0809.0630.pdf" class="OWAAutoLink">
https://arxiv.org/pdf/0809.0630.pdf</a></p>
<p><br>
</p>
<p> Perhaps more relevant to your particular requirements is this:</p>
<p> <a previewremoved="true" id="LPlnk276465" href="https://arxiv.org/pdf/1610.09046.pdf" class="OWAAutoLink">
https://arxiv.org/pdf/1610.09046.pdf</a></p>
<p><br>
</p>
<p>I'm honestly not sure if this will help at all but these seem to go in the direction you wish. Maybe look at the use of Wannier functions, and try to find existing CO studies of the HOMO and LUMO.</p>
<p><br>
</p>
<p>Kindest regards,</p>
<p>Louis<br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of zahra krim <zahrakrim@outlook.fr><br>
<b>Sent:</b> 12 February 2017 15:35:56<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> [Pw_forum] homo and lumo</font>
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<span id="result_box" class="" lang="en"><span>Dear,<br>
<br>
</span><span class="">I am a beginner student with quantum espresso code, I would like to study the boundary orbitals of the molecule of CO, I would be grateful if anyone can help me to show
<span id="result_box" class="" lang="en"><span class="">the steps to follow in order to study the HOMO and LUMO</span>
<span>of <span id="result_box" class="short_text" lang="en"><span class="">carbon monoxide</span></span></span></span>;
</span><br>
<br>
<span class="">Cordially</span><br>
<span>K.zahra</span></span></div>
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