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 <delam...@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 <delam...@unam.mx
<mailto:delam...@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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