[Wien] Bader's aim

[Dr. Georg Eickerling]

I can answer the fist of your questions: Yes, you can run AIM for 
several atoms at once.
Just use a list of commands in case.inaim like this:

CRIT
1
TWO
3 3 3
CRIT
2
TWO
3 3 3
CRIT
3
TWO
3 3 3
CRIT
5
TWO
3 3 3
CRIT
1
THREE
3 3 3
CRIT
5
FOUR
3 3 3
END

regards

Georg Eickerling



John Appleton schrieb:
> Dear users,
>  
> I would like to know if case.inaim input for Bader's
> AIM program in WIEN2k can be run for several atoms
> at once. The input below as provided in the user manual
> is for one atom but I would like to apply it to several
> atoms in my structure.
> Secondly, how does one get the net charge on an atom
> from case.outputaim.
>  
> case.inaim
> ==================================================
> SURF
> 1                          atom (including multiplicity) to integrate
> 20 0.0 1.5707963267949     theta, 20 points, from zero to pi/2
> 20 0.7853980 2.35619       phi, from pi/4 to  3 pi/4  (depends on 
> symmetry!!)
> 0.07 0.8 4                 step along gradient line, rmin (when reached 
> it assumes the gradient line ends at the atom), every 4th step it checks 
> wether gr.path is behing/in front an already found surface
> 1.65 0.1                    initial R for search, step (a.u)
> 3 3 3                      nshell
> IRHO                       "INTEGRATE" rho
> WEIT                       WEIT (surface weights are available in 
> case.surf), NOWEIT if surface put int by hand
> 30                         30 radial points outside min(RMIN,RMT)
> END
> ===================================================================.
> 
> 
> 
>  
>       
> 
> 
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