<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Dear Natalia,</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">You may look at the recipes <a href="https://dftbplus-recipes.readthedocs.io/en/stable/waveplot.html#visualising-the-results-with-vmd">https://dftbplus-recipes.readthedocs.io/en/stable/waveplot.html#visualising-the-results-with-vmd</a>. For me it worked. Maybe you didn't change the <i>Isovalue,</i> thus the orbitals were not appeared. The input file seems to be correct.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">To plot positive and negative charge distribution with two different colours you need the real part of the wavefunction - <span style="font-family:Arial,Helvetica,sans-serif">wp-1-1-10-real.cube.</span></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><span style="font-family:Arial,Helvetica,sans-serif"><br></span></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><span style="font-family:Arial,Helvetica,sans-serif">I also suggest to try the program VESTA. There it's much easier to</span><span style="font-family:Arial,Helvetica,sans-serif"> </span><span style="font-family:Arial,Helvetica,sans-serif">visualize</span><span style="font-family:Arial,Helvetica,sans-serif"> the orbitals.</span></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><span style="font-family:Arial,Helvetica,sans-serif"><br></span></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><span style="font-family:Arial,Helvetica,sans-serif">Best wishes,</span></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><span style="font-family:Arial,Helvetica,sans-serif">Aleksei</span></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">вт, 16 апр. 2019 г. в 20:40, nkarimov <<a href="mailto:nkarimov@uci.edu">nkarimov@uci.edu</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<br>
<br>
I want to visualize Molecular Orbitals.<br>
<br>
I have run waveplot_in.hsd file [1].<br>
<br>
As a result, I got four cube files:<br>
wp-1-1-10-abs2.cube<br>
wp-1-1-10-real.cube<br>
wp-abs2.cube<br>
wp-abs2diff.cube<br>
<br>
Next, I used VMD program to plot these orbitals.<br>
Unfortunately, Orbital section is inactive and I can not see any <br>
orbitals.<br>
<br>
Could you help me with this issue and tell me what I did incorrectly?<br>
Also, what cube file do I need to see orbitals (wp-1-1-10-real.cube)?<br>
<br>
Thank you,<br>
Natalia Karimova<br>
<br>
Chemistry Department<br>
University of California, Irvine<br>
<br>
<br>
[1] waveplot_in.hsd<br>
<br>
Options = {<br>
   TotalChargeDensity = Yes<br>
   TotalChargeDifference = Yes<br>
   ChargeDensity = Yes<br>
   RealComponent = Yes<br>
   PlottedSpins = 1:-1<br>
   PlottedLevels = 10<br>
   PlottedRegion =  OptimalCuboid {}<br>
<br>
   NrOfPoints = { 50 50 50 }<br>
   NrOfCachedGrids = -1<br>
   Verbose = Yes<br>
}<br>
<br>
DetailedXML = "detailed.xml"<br>
<br>
EigenvecBin = "eigenvec.bin"<br>
<br>
Basis = {<br>
   Resolution = 0.01<br>
   <<+ "wfc.3ob-3-1.hsd"<br>
}<br>
<br>
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