[Wien] Bader's aim

[John Appleton]

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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