<div dir="ltr"><div dir="ltr">Dear Bolarinwa,</div><div dir="ltr"><br></div><div dir="ltr">It would be helpful if you had written what system you're talking about.</div><div>As a rule of thumb, anyway, if you have a molecule physisorbed on a surface and you want to calculate this quantity you would calculate it like this:</div><div>$\Delta n(<b>r</b>) = n_{whole-system}(<b>n</b>) - ( n_{molecule}(<b>r</b>) + n_{surface}(<b>r</b>) )$</div><div><br></div><div>You can refer to this other post from this Mailing List here:</div><div><a href="https://lists.quantum-espresso.org/pipermail/users/2019-June/042992.html">https://lists.quantum-espresso.org/pipermail/users/2019-June/042992.html</a><br></div><div><br></div><div>I hope it helps you.</div><div dir="ltr"><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="text-align:center;color:rgb(0,0,0);font-family:monospace"><div style="text-align:left"><i><font size="1"> Marcelo Albuquerque</font></i></div></i><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="text-align:center;color:rgb(0,0,0);font-family:monospace"><div style="text-align:left"><i><font size="1"> Ph.D. Student</font></i></div></i><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="text-align:center;color:rgb(0,0,0);font-family:monospace"><div style="text-align:left"><i><font size="1"> Physics Institute</font></i></div></i><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><i style="color:rgb(0,0,0);font-family:monospace;font-size:x-small;text-align:center"><div style="text-align:left"><i>Universidade Federal Fluminense (UFF)</i></div></i><div><div><div style="text-align:left"><font face="monospace" color="#000000" size="1"><i style="background-color:rgb(255,255,255)"> Niterói/RJ - Brasil</i></font></div></div></div><div><div dir="ltr"><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"></blockquote></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Oct 28, 2020 at 8:02 AM Sherifdeen Bolarinwa wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
Dear all,<br>
<br>
I am new to QE and currently trying to lay my hands on charge density<br>
difference calculations. Using instructions from the mailing list and other<br>
internet sources, I have been able to perform the charge density for the<br>
composite and each of the constituent material using the same atomic<br>
positions. Find my pp.x input below:<br>
<br>
&INPUTPP<br>
prefix= 'beta'<br>
plot_num= 0<br>
filplot= "CO-all.charge"<br>
outdir= "./tmp"<br>
/<br>
<br>
&PLOT<br>
nfile= 1<br>
iflag= 3<br>
output_format= 6<br>
fileout= "CO_allcharge.cube"<br>
filepp(1)= "CO-all.charge"<br>
e1(1)= 1.0, e1(2)= 0.0, e1(3)= 0.0<br>
e2(1)= 0.0, e2(2)= 1.0, e2(3)= 0.0<br>
e3(1)= 0.0, e3(2)= 0.0, e3(3)= 1.0<br>
x0(1)= 0.0, x0(2)= 0.0, x0(3)= 0.0,<br>
/<br>
<br>
What is not clear to me is how to now perform the difference. I would<br>
appreciate a clear and stepwise guide. And subsequently, a suggestion of<br>
any suitable application for making the isosurface plot.<br>
<br>
Thanks in anticipation.<br>
Sherifdeen<br>
MSc. Student,<br>
King AbdulAziz University, Jeddah<br>
Saudi Arabia<br> <br></blockquote><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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