[Wien] Bader

[Gavin Abo]

Not sure if it helps with your CRIT and SURF questions in your post 
below, but the WIEN2k 19.1 usersguide, section 8.2.3, starting on page 
153 [1] has:


CRIT Keyword to calculate critical points

SURF Keyword to calculate the Bader surface


Have you watched the "structure files, k-points, various input files, 
QTL and AIM" 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].


[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

[2] http://susi.theochem.tuwien.ac.at/onlineworkshop/

[3] http://susi.theochem.tuwien.ac.at/onlineworkshop/PB-getting_started2.pdf

[4] https://www.chemistry.mcmaster.ca/aim/aim_0.html


On 3/25/2020 11:31 PM, delamora wrote:
> 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;
> First
> Page 4; It shows the electron density of TiN where it can be seen 
> 'rho', 'Ti-d-band' and 'diference density'
> 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
> Ti
> Ar 2
> 3, 2,2.0  P ***
> 3, 2,0.0  P ***
> 4,-1,1.0  N
> 4,-1,1.0  N
> ...
> after that I could not reproduce the figures shown in the Exercises
>
> Second, the Bader analysis, AIM
> Page 25 it says;
> -------------------
> Calculate this in TiN and TiC (exercise 1 and 2)
> cd ~/WIEN2k/TiN # we already have a scf density
>
>   * x aim
>
> # creates a default TiN.inaim (bond critical points)
>
>   * x aim
>
> # executes aim with the default input
> --------------------
> so I do
> " x aim"
> where it should create the
> "TiN.inaim" file
> but it does not create it.
> 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.
> On the other hand; how to plot the electron density of Ti d-orbitals
>
> Saludos
>
> Pablo
> ------------------------------------------------------------------------
> *De:* delamora <delamora at unam.mx>
> Thank you, I will
>
> Pablo
> ------------------------------------------------------------------------
> Try looking in the lecture notes on the W2k page. I am sure you will 
> find a Based exercise.
>
> _____
> Professor Laurence Marks
>
>
> On Sat, Mar 21, 2020, 20:26 delamora <delamora at unam.mx 
> <mailto:delamora at unam.mx>> wrote:
>
>     Dear WIEN2k community
>     I want to do bader analysis, but I find the usersguide difficult
>     to use for the case.inaim;
>     The usersguide gives two very different inputs, with "CRIT" or
>     "SURF" in the first line
>     Are these the only options? What do they mean?
>     The first case has 5 lines and the second has 8
>     These lines are not explaines.
>
>     There is supposedly ".../SRC aim/Notes.txt", but I did not find it
>     in last two WIEN2k versions, there is only "bader.ps
>     <http://bader.ps>", but it does not deal in explaining the use of
>     "aim"
>
>     So I need help to find how to run the aim package and how to read
>     the results
>
>     Cheers
>
>     Pablo
>
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