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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">If your system has the HOMO, LUMO states, then all you need is to use the option “nband” in the scf input file and give a few more empty bands from what you
currently have in your system (half of the total electrons).<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org]
<b>On Behalf Of </b>Banafshe Noori<br>
<b>Sent:</b> 16 May 2014 07:43<br>
<b>To:</b> pw_forum@pwscf.org<br>
<b>Subject:</b> [Pw_forum] drawing the HOMO and LUMO<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-bottom:14.0pt;background:white"><span style="font-size:14.0pt;color:black">Dear all,<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-bottom:14.0pt;background:white"><span style="font-size:14.0pt;color:black">Hi<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:14.0pt;color:black">How can draw the HOMO and LUMO orbital of nanotube with pwscf package?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:14.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:14.0pt;color:black">please guide me.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:14.0pt;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:14.0pt;color:black">thanks.<o:p></o:p></span></p>
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