[Wien] Bader

[delamora]

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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