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
DyAl2.struct
Description: Binary data
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