<div dir="ltr">Hi Filipe,<div><br></div><div>Thanks a lot for your reply. The problem I am facing in plotting the wavefunction is setting the appropriate parameters in pp.x. In the pp.x manual, below are the options for plot_num. Which option should I select to produce molecular orbitals? Also, I dont understand the method discussed in the link that you provided: <a href="http://hjklol.mit.edu/content/visualizing-molecular-orbitals">http://hjklol.mit.edu/content/visualizing-molecular-orbitals</a> . Where do I edit the variables mentioned in the variables.py file ?</div><div><br></div><div><br></div><div><a name="plot_num" style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:medium;background-color:rgb(255,235,198)"><table width="100%" style="border:2px solid rgb(181,181,0);margin-bottom:10px;table-layout:auto;background-color:rgb(255,255,255)"><tbody><tr><td align="left" valign="top" colspan="2"><blockquote><pre>0 = electron (pseudo-)charge density
1 = total potential V_bare + V_H + V_xc
2 = local ionic potential V_bare
3 = local density of states at e_fermi
(number of states per volume, in bohr^3,
per energy unit, in Ry)
4 = local density of electronic entropy
5 = STM images
Tersoff and Hamann, PRB 31, 805 (1985)
6 = spin polarization (rho(up)-rho(down))
7 = contribution of a selected wavefunction to the
(pseudo-)charge density. For norm-conserving PPs,
|psi|^2 (psi=selected wavefunction). Noncollinear case:
contribution of the given state to the charge or
to the magnetization along the direction indicated
by spin_component (0 = charge, 1 = x, 2 = y, 3 = z )
</pre><div><br></div></blockquote></td></tr></tbody></table></a></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Nov 4, 2014 at 8:00 AM, Filipe Camargo Dalmatti Alves Lima <span dir="ltr"><<a href="mailto:flima@if.usp.br" target="_blank">flima@if.usp.br</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">It might be a case that you should fine tuning the software you use to plot the wavefunction.<div><br></div><div>I usually export as .cube and load the orbitals using the jmol for high quality image.</div><div><br></div><div>Try typing these commands on the jmol console:</div><div><br></div><div><div>load 'FILE.cube' </div><div>background white </div><div>isosurface NICKNAME_1 cutoff 0.009 color deepskyblue file '' <br></div><div>isosurface NICKNAME_2 cutoff -0.0009 color red file '' <br></div><div><br></div><div>As you can see, I can define different cutoff to drawn the "positive" and "negative" parts of the wavefunction.</div><div>When you consider the figure is what you want, then type<br></div><div><br></div><div><div>write povray 'ANYNAME.pov'</div></div><div><br></div><div>It will generate a very good high quality image.</div><div><br></div><div>I hope it helps you finding what you want.</div><div><br></div><div>You might also consider study a very good tutorial (IMHO) provided by professor Heather Kulik, from MIT, at the link below:</div><div><a href="http://hjklol.mit.edu/content/visualizing-molecular-orbitals" target="_blank">http://hjklol.mit.edu/content/visualizing-molecular-orbitals</a><br></div><div><br></div><div>Best,</div><div><br></div><div>Filipe</div><div><br></div><div><br></div></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div></div><div class="gmail_extra"><div><div class="h5"><br><div class="gmail_quote">On Sat, Nov 1, 2014 at 7:33 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span>On 10/31/2014 10:39 PM, Arpan Kundu wrote:<br>
> Hi users,<br>
><br>
> I want to plot the HOMO, LUMO wavefunction of H2O in QE. But the pp.x<br>
> plots the charge density instead of the exact wavefunction. I mean the<br>
> wavefunction should have a positive part and a negative part. But when<br>
> I plot pp.x with a plot_num=7, it plots the contribution of the<br>
> wavefunction to the charge density and it is mostly positive. Thanks a<br>
> lot for your help.<br>
><br>
><br>
</span>Hi Arpan,<br>
the manual of PP is only a couple of pages long, it's better to read it<br>
to the end:<br>
<<a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html#idp42384" target="_blank">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html#idp42384</a>><br>
<br>
kind regards<br>
<span><font color="#888888"><br>
--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Université Paris 6<br>
<a href="tel:%2B33%20%280%291%2044%20275%20084" value="+33144275084" target="_blank">+33 (0)1 44 275 084</a> / skype: paulatz<br>
<a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05<br>
<br>
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</font></span></blockquote></div><br><br clear="all"><div><br></div></div></div><span class="HOEnZb"><font color="#888888">-- <br><div><div dir="ltr">_________________________________________<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) 97408-2755 (Vivo)<br></div></div>
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