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