[Wien] The atom charge

[lu wei]

Dear all:
Recently, I learn the AIM using TiC structure. The program goes 
well. I get the critical point. I also use the keyword SURF to calculate 
the atom charge. The program run out with no error message. I looked into 
the TiC.outputaim file, the last line of this is like this:
    Integrated interstial charges:
    :RHO from Cubic Spline  111.17530122
    :RHO from Parabolic     111.17491286
    :RHOINTE (Quadrature)   111.17561129 :VOLUME    54.277287
    :PARABOLIC  for IND-ATOM   1  Z= 22.0  CHARGE: 
130.82727991-108.82727991
    :CUBESPLINE for IND-ATOM   1  Z= 22.0  CHARGE: 
130.82766827-108.82766827
    :RHOTOT     for IND-ATOM   1  Z= 22.0  CHARGE: 
130.82797834-108.82797834
    I also searched the maillist, I found that Oliver once said that 
the last line is like :
    In aim, the end of the output reports, eg:
    :RHOTOT for IND-ATOM  16  Z= 23.0  CHARGE:  23.00595  -0.00595
    I am curious why the charge number is so big in my calculation.    
    I also want to know how to calculate the atomic charge of Ti 
depending on the rhotot?    
    I am a newer for AIM, any suggestion is welcome.    
    Thanks in advance!

       
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