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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>
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First<br>
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Page 4; It shows the electron density of TiN where it can be seen 'rho', 'Ti-d-band' and 'diference density'</div>
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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
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<span>Ti<br>
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<div>Ar 2 <br>
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<div>3, 2,2.0 P ***<br>
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<div>3, 2,0.0 P ***<br>
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<div>4,-1,1.0 N<br>
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<span>4,-1,1.0 N</span><br>
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...</div>
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after that I could not reproduce the figures shown in the Exercises</div>
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Second, the Bader analysis, AIM<br>
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Page 25 it says;</div>
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<span>Calculate this in TiN and TiC (exercise 1 and 2)<br>
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<div>cd ~/WIEN2k/TiN # we already have a scf density<br>
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<li>x aim</li></ul>
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<div># creates a default TiN.inaim (bond critical points)<br>
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<li>x aim</li></ul>
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<span># executes aim with the default input</span></div>
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<span>so I do <br>
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<span>" x aim" <br>
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<span>where it should create the <br>
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<span>"TiN.inaim" file</span></div>
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<span>but it does not create it.</span></div>
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<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>
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<span>On the other hand; how to plot the electron density of Ti d-orbitals</span></div>
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<span>Saludos</span></div>
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<span>Pablo</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> delamora <delamora@unam.mx><br>
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Thank you, I will</div>
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Pablo<br>
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<div dir="auto">Try looking in the lecture notes on the W2k page. I am sure you will find a Based exercise.<br>
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<div>_____<br>
Professor Laurence Marks<br>
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<div dir="ltr" class="x_x_gmail_attr">On Sat, Mar 21, 2020, 20:26 delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br>
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Dear WIEN2k community <br>
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I want to do bader analysis, but I find the usersguide difficult to use for the case.inaim;</div>
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The usersguide gives two very different inputs, with "CRIT" or "SURF" in the first line</div>
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Are these the only options? What do they mean?</div>
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The first case has 5 lines and the second has 8</div>
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These lines are not explaines.</div>
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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">bader.ps</a>", but it does not deal in explaining the use of "aim"</div>
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So I need help to find how to run the aim package and how to read the results<br>
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Cheers</div>
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Pablo<br>
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