<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p>Hello,</p>
<p>FYI, would be nice to explain your problem a bit more verbosely.<br>
In short, you can plot charge density and the differences using
the postprocessing of QE:</p>
<p>Input for calculation 1 (calculation of charge density 1) Insert
correct outdir and prefix for it to work for you:<br>
</p>
<p>&INPUTPP<br>
prefix = 'calculation1'<br>
outdir = './out/'<br>
filplot='charge1.dat'<br>
plot_num=0<br>
/<br>
</p>
<p>Input for calculation 2 (calculation of charge density 2):<br>
</p>
<p>&INPUTPP<br>
prefix = 'calculation2'<br>
outdir = './out/'<br>
filplot='charge2.dat'<br>
plot_num=0<br>
/</p>
<p>Input for plotting the difference (1-2):</p>
<p>&INPUTPP<br>
/<br>
&PLOT<br>
nfile=2<br>
filepp(1)='charge1.dat'<br>
filepp(2)='charge2.dat'<br>
weight(1)=1.0<br>
weight(2)=-1.0<br>
iflag=3<br>
output_format=5<br>
fileout='difference.xsf'<br>
/<br>
</p>
<p>You run all of these files with the pp.x executable of QE, and
can visualize the data in difference.xsf with xcrysden.<br>
For the documentation, see
<a class="moz-txt-link-freetext" href="https://www.quantum-espresso.org/Doc/INPUT_PP.html">https://www.quantum-espresso.org/Doc/INPUT_PP.html</a></p>
<p> Leonid Kahle</p>
<pre><i>Doctoral Assistant
</i><i>EPFL STI IMX THEOS</i><i>
</i><i>CH-1015 Lausanne (Switzerland)</i></pre>
<p>
</p>
<div class="moz-cite-prefix">On 6/24/19 8:27 AM, Mayuri Bora wrote:<br>
</div>
<blockquote type="cite"
cite="mid:9deee5df8e292d3d5b28d4f4d75835af.squirrel@webmail.tezu.ernet.in">
<pre class="moz-quote-pre" wrap="">
How can we plot charge density difference plot using QE?
Mayuri Bora
Researh Scholar
Advanced Functional Material Laboratory
Tezpur University
Napaam
<a class="moz-txt-link-freetext" href="http://www.tezu.ernet.in/afml/">http://www.tezu.ernet.in/afml/</a>
* * * D I S C L A I M E R * * *
This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message.
_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a>
</pre>
</blockquote>
</body>
</html>