[Wien] Bader Analysis for charge transfer

[alpa dashora]

Dear Wien2k  users,

I am trying to analyse charge transfer in DyAl2. I ran the AIM program, the
case.inaim and case.outputaim are as follows:

*case1:*
*case.inaim*

SURF
1
20 0.0 1.5707963267949
20 0.7853980 2.35619
0.07 0.8 4
1.65 0.1
3 3 3
IRHO
WEIT
30
END

*Case.outputaim*

RHOINTE (Quadrature)            0.3870539    : VOLUME   123.720711

RHTOT     for IND-ATOM       1    Z=66.0   CHARGE: 65.01531973   0.98468027

it shows charge transfer of 0.98468027 e-

*in case 2:*
in case.inaim, in 2nd line I replaced 1 by 3 (for Al)

*case.outputaim*

RHOINTE (Quadrature)            1.05493994    : VOLUME   109.659051

RHTOT     for IND-ATOM       3    Z=13.0   CHARGE: 13.08344247   -0.08344247


The results shows that the charge transfer is from Dy to Al. The the total
charge transfer is not zero.

Is these results are correct or not?

Kindly help me to understand these results. Structure file is also enclosed
herewith.

With regards,


   --
Alpa Dashora
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