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 > ===================================================================. > > > > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien