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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 style="" color="#1F497D">&inputpp</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D"> prefix= 'O2'</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D"> outdir= '/scratch/zhan0273/PWSCF/O2/tmp'</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">filplot = 'O2'</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">plot_num= 7</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">spin_component=0</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">kpoint=40</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">kband=8</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">/</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">&plot</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">nfile = 1</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">filepp(1) = 'O2'</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">weight(1) = 1.0</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">iflag = 3</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">output_format = 5</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">fileout = 'O2.orb.xsf'</font><font style="" color="#1F497D"><br></font><font style="" color="#1F497D">/</font><br><br>So please give advice. Thank you all in advance!<br><font size="2"><br></font><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">
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Franklin Zhan<br>Ph.D student<br>School of Mechanical and Aerospace Engineering,<br>Nanyang Technological University, Singapore.<br></font></font><font face="Comic Sans MS"><br><br></font><br> </div></body>
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