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].





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;
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
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


*De:* delamora <>
Thank you, I will

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 < <>> 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 "
    <>", but it does not deal in explaining the use of

    So I need help to find how to run the aim package and how to read
    the results



Wien mailing list

Reply via email to