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<div dir="ltr"><br>Hi Filipe,<br>Thanks for you reply which makes me clearer a little bit.<br>I will try to figure out it.<br><font style="font-size: 10pt;" size="2"><br></font><font style="font-size: 12pt;" size="3"><font color="#4f81bd"><font face="Franklin Gothic Medium">Best regards,<br></font><br></font></font><font style="" face="Franklin Gothic Medium"><font color="#4f81bd" size="3">
<hr id="ecxEC_EC_EC_EC_EC_EC_[object]">
Franklin Zhan<br>Ph.D student<br>School of Mechanical and Aerospace Engineering,<br>Nanyang Technological University, Singapore.<br></font></font><font style="" face="Comic Sans MS"><br><br></font><br><br><br><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">From: flima@if.usp.br<br>Date: Wed, 25 Jul 2012 03:43:30 -0300<br>To: pw_forum@pwscf.org<br>Subject: Re: [Pw_forum] how to calculate and plot HOMO or LUMO isosurface<br><br>Dear Zhan,<div><br></div><div>The number of electrons on your system determines the occupied bands and consequently the HOMO level.</div><div><br></div><div>So, What you need to do?</div><div><br></div><div>First, check the number of electron that you are using. (If you are using the O default pseudopotencials it should be 6 valence electrons)</div>
<div>Then, you'll have 12 electrons and 6 bands (each bands is occupied by 2 electrons).</div><div><br></div><div>Now check your output file, which is generated using the pw.x code.</div><div>The band number 6 represents your HOMO level and the band number 7 is the LUMO one.</div>
<div><br></div><div>So, now you know your bands. Then you can obtain the wavefunction.</div><div><br></div><div>You will need to run the pp.x twice: one for HOMO and another for LUMO.</div><div>kband=6 (to plot HOMO)</div>
<div>and</div><div>kdand=7 (to plot LUMO)</div><div><br></div><div>I hope it will solve your problem,</div><div><br></div><div>Best regards,</div><div><br></div><div><br class="ecxApple-interchange-newline">-- <br>_________________________________________<br>
Filipe Camargo Dalmatti Alves Lima<br>PhD Student<br>University of São Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil.<br>Phones: (11) 3091-6881 (USP)<br> (11) 8249-4628 (TIM)
</div><div><br></div><div><br><br><div class="ecxgmail_quote">On Wed, Jul 25, 2012 at 2:13 AM, Franklin Zhan <span dir="ltr"><<a href="mailto:zhanhit@hotmail.com">zhanhit@hotmail.com</a>></span> wrote:<br>
<blockquote class="ecxgmail_quote" style="border-left:1px #ccc solid;padding-left:1ex">
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Dear PWSCF users,<br>I am trying to calculate HOMO and LUMO levels and plot these isosurfaces for O2 molecule.<br>I first relaxed the O2 and then did nscf calculation. then I used pp.x to calculate the HOMO and LUMO levels. but I can not find the HOMO or LUMO level in output files.<br>
the code for pp.x is pasted as following:<br><br><font color="#1F497D">&inputpp</font><font color="#1F497D"><br></font><font color="#1F497D"> prefix= 'O2'</font><font color="#1F497D"><br></font><font color="#1F497D"> outdir= '/scratch/zhan0273/PWSCF/O2/tmp'</font><font color="#1F497D"><br>
</font><font color="#1F497D">filplot = 'O2'</font><font color="#1F497D"><br></font><font color="#1F497D">plot_num= 7</font><font color="#1F497D"><br></font><font color="#1F497D">spin_component=0</font><font color="#1F497D"><br>
</font><font color="#1F497D">!
kpoint=40</font><font color="#1F497D"><br></font><font color="#1F497D">kband=8</font><font color="#1F497D"><br></font><font color="#1F497D">/</font><font color="#1F497D"><br></font><font color="#1F497D">&plot</font><font color="#1F497D"><br>
</font><font color="#1F497D">nfile = 1</font><font color="#1F497D"><br></font><font color="#1F497D">filepp(1) = 'O2'</font><font color="#1F497D"><br></font><font color="#1F497D">weight(1) = 1.0</font><font color="#1F497D"><br>
</font><font color="#1F497D">iflag = 3</font><font color="#1F497D"><br></font><font color="#1F497D">output_format = 5</font><font color="#1F497D"><br></font><font color="#1F497D">fileout = 'O2.orb.xsf'</font><font color="#1F497D"><br>
</font><font color="#1F497D">/</font><br><br>So please give advice. Thank you all in advance!<br><br><font size="3"><font color="#4f81bd"><font face="Franklin Gothic Medium">Best regards,<br></font><br></font></font><font face="Franklin Gothic Medium"><font color="#4f81bd" size="3">
<hr><span class="ecxHOEnZb"><font color="#888888">
Franklin Zhan<br>Ph.D student<br>School of Mechanical and Aerospace Engineering,<br>Nanyang Technological University, Singapore.<br></font></span></font></font><font face="Comic Sans MS"><br><br></font><br> </div>
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