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<p>Not sure if it helps with your <font color="#ff8000">CRIT</font>
and <font color="#0000ff">SURF</font> questions in your post
below, but the WIEN2k 19.1 usersguide, section 8.2.3, starting on
page 153 [1] has:</p>
<p><br>
</p>
<p><font color="#ff8000">CRIT</font> Keyword to calculate critical
points</p>
<p><font color="#0000ff">SURF</font> Keyword to calculate the Bader
surface<br>
</p>
<p><br>
</p>
<p>Have you watched the "structure files, k-points, various input
files, QTL and <font color="#ff0000">AIM</font>" youtube video
[2]? I thought the video showed well what the critical points
are. There seemed to be less focus on what the Bader surface is
but it looked like that was just the 3D surface or contour
representation shown in the video or PB-getting_started slides
[3]. The slide 17 in [3] also seemed to cite more AIM background
information on the webpage [4].<br>
</p>
<p><br>
</p>
<p>[1]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
</p>
<p>[2] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/onlineworkshop/">http://susi.theochem.tuwien.ac.at/onlineworkshop/</a><br>
</p>
<p>[3]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/onlineworkshop/PB-getting_started2.pdf">http://susi.theochem.tuwien.ac.at/onlineworkshop/PB-getting_started2.pdf</a></p>
<p>[4] <a class="moz-txt-link-freetext" href="https://www.chemistry.mcmaster.ca/aim/aim_0.html">https://www.chemistry.mcmaster.ca/aim/aim_0.html</a><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 3/25/2020 11:31 PM, delamora wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SN6PR06MB4640D60FF2BCC566350531A3CBCF0@SN6PR06MB4640.namprd06.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
As Professor Lawrence Marks suggested, I searched for exercises
from a Workshop, so I found the 2019 Workshop where I took the
exercises (Excercises_19.ppt) and I am still with problems;</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
First<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Page 4; It shows the electron density of TiN where it can be
seen 'rho', 'Ti-d-band' and 'diference density'</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
I tried to reproduce it, so I went to the Electron Density of
the WIEN2k interface, so I edited TiN.inst where I put 'P' in
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span>Ti<br>
</span>
<div>Ar 2 <br>
</div>
<div>3, 2,2.0 P ***<br>
</div>
<div>3, 2,0.0 P ***<br>
</div>
<div>4,-1,1.0 N<br>
</div>
<span>4,-1,1.0 N</span><br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
...</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
after that I could not reproduce the figures shown in the
Exercises</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Second, the Bader analysis, AIM<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Page 25 it says;</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
-------------------<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>Calculate this in TiN and TiC (exercise 1 and 2)<br>
</span>
<div>cd ~/WIEN2k/TiN # we already have a scf density<br>
</div>
<div>
<ul>
<li>x aim</li>
</ul>
</div>
<div># creates a default TiN.inaim (bond critical points)<br>
</div>
<div>
<ul>
<li>x aim</li>
</ul>
</div>
<span># executes aim with the default input</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>--------------------</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>so I do <br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>" x aim" <br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>where it should create the <br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>"TiN.inaim" file</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>but it does not create it.</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>So, I still have the problem of how to create the
"case.inaim" and what is the meaning of the different
parameters in this file.</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>On the other hand; how to plot the electron density of Ti
d-orbitals</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>Saludos</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<span>Pablo</span><br>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>De:</b> delamora
<a class="moz-txt-link-rfc2396E" href="mailto:delamora@unam.mx"><delamora@unam.mx></a><br>
</font>
<div> </div>
</div>
<div dir="ltr">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Thank you, I will</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Pablo<br>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr">
<div> </div>
</div>
<div>
<div dir="auto">Try looking in the lecture notes on the W2k
page. I am sure you will find a Based exercise.<br>
<br>
<div>_____<br>
Professor Laurence Marks<br>
<br>
</div>
</div>
<br>
<div class="x_x_gmail_quote">
<div dir="ltr" class="x_x_gmail_attr">On Sat, Mar 21, 2020,
20:26 delamora <<a href="mailto:delamora@unam.mx"
moz-do-not-send="true">delamora@unam.mx</a>> wrote:<br>
</div>
<blockquote class="x_x_gmail_quote" style="margin:0 0 0
.8ex; border-left:1px #ccc solid; padding-left:1ex">
<div dir="ltr">
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Dear WIEN2k community <br>
</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
I want to do bader analysis, but I find the usersguide
difficult to use for the case.inaim;</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
The usersguide gives two very different inputs, with "<font
color="#ff8000">CRIT</font>" or "<font
color="#0000ff">SURF</font>" in the first line</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Are these the only options? What do they mean?</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
The first case has 5 lines and the second has 8</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
These lines are not explaines.</div>
<br>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
There is supposedly ".../SRC aim/Notes.txt", but I did
not find it in last two WIEN2k versions, there is only
"<a href="http://bader.ps" target="_blank"
rel="noreferrer" moz-do-not-send="true">bader.ps</a>",
but it does not deal in explaining the use of "aim"</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
So I need help to find how to run the aim package and
how to read the results<br>
</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Cheers</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div
style="font-family:Calibri,Arial,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Pablo<br>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:SN6PR06MB4640D60FF2BCC566350531A3CBCF0@SN6PR06MB4640.namprd06.prod.outlook.com"></blockquote>
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