[Wien] Bader

[Peter Blaha]

> 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

Did you "read" and understand the corresponding instructions and are you 
using w2web for these talsks ?

- difference density:
Just use w2web and use the default options for difference densities. You 
should first "cut-off" the semicore states ( there is an instruction how 
you could find the proper EMIN), then just click on the "x lstart -p" 
button for difference densities and then calculate density using 
Xcrysden (and select DIFF later on).

Editing case.inst is necessary only for some special cases.
- plot densities of the “N-p” and “occupied Ti-d-band” (get the 
corresponding E- intervals from DOS-plots (in Ry!) and use these 
energies in the “x lapw2” step; observe the eg and t2g asymmetry around 
Ti and the different N-p “weights”, explain the chemical bonding



> ...
> 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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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------