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<div class="moz-cite-prefix">For XCrySDen, you should be able to
save the 3D density as an xsf file [1-3]. You should be able to
change the Norm. Flag in XCrySDen from valence (VAL) to total
(TOT) [4].<br>
<br>
If you use wien2venus.py:<br>
<br>
If you run "wien2venus.py -h" in a terminal, it should show you
that the -S flag is needed for the total density. <br>
<br>
usage: venus.py [-h] [-v] [-p] [-S|V|C|R|T] nx ny nz<br>
-h print help.<br>
-c complex version of lapw5.<br>
-t trigonal case.<br>
-v verbose mode.<br>
-p preserve intermediate files<br>
-S generate total density map from case.clmsum (default)<br>
-V generate valence density map from case.clmval<br>
-C generate coulomb potential map from case.vcoul<br>
-R generate exchange-correlation potential map from case.r2v<br>
-T generate total potential map from case.vtotal<br>
<br>
The 3D density should be written to case.rho3d [5].<br>
<br>
[1]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07128.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07128.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="http://www.democritos.it/pipermail/xcrysden/2012-June/001208.html">http://www.democritos.it/pipermail/xcrysden/2012-June/001208.html</a><br>
[3] <a class="moz-txt-link-freetext" href="http://www.xcrysden.org/doc/density.html">http://www.xcrysden.org/doc/density.html</a><br>
[4] <a class="moz-txt-link-freetext" href="http://www.xcrysden.org/doc/wien.html#__toc__9">http://www.xcrysden.org/doc/wien.html#__toc__9</a><br>
[5]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09042.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09042.html</a><br>
<br>
On 10/8/2015 6:43 AM, prasenjit roy wrote:<br>
</div>
<blockquote
cite="mid:CAFoF3Y+t2JkQ_qEEcJwfG-_h00N5Z4b0TJ0RggOgX9_XMoNgdw@mail.gmail.com"
type="cite">
<div dir="ltr">Dear Prof. Blaha and WIEN2K users.
<div><br>
</div>
<div> I want to obtain the total number of
electrons within the unitcell from charge density. So I think
I have to sum up all the charge density within the unit cell.
How to do that?</div>
<div><br>
</div>
<div> As far I understood from the Wien2K
forum is that: first plot the 3D charge density using XCRYSDEN
or VESTA(using wien2venus.py). Then save the file and sum up
those values, and obtain the total charge. I am interested in
total charge, not the valence charge.</div>
<div><br>
</div>
<div> The problem is, after seeing the
isosurface plots using xcrysden following a lapw5 run, I dont
know which file the 3D charge density was written. </div>
<div><br>
</div>
<div>Kindly help me to solve the problems. Thank you very much,
with kind regards</div>
<div><br clear="all">
<div>
<div class="gmail_signature"><font color="#009900"
face="georgia, serif">Prasenjit Roy</font>
<div><font color="#009900" face="georgia, serif">Electronic
Structures of Materials</font></div>
<div><font color="#009900" face="georgia, serif">Radboud
University</font></div>
<div><font color="#009900" face="georgia, serif">Nijmegen</font></div>
<div><font face="georgia, serif"><span
style="font-size:12px;background-color:rgb(255,255,255)"><font
color="#ff0000">+</font><font color="#009900">31
(0) 24 36 </font></span><span
style="color:rgb(0,153,0);background-color:rgb(255,255,255);font-size:12px">52805</span></font></div>
</div>
</div>
</div>
</div>
</blockquote>
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