[Wien] The atom charge

[Laurence Marks]

Something is very wrong with your calculation. First, please check
that you have the latest version of aim since I believe at one time
there was a small bug for cubic cases.

If you have the latest, check that you are following the instructions
and that rmin is not too large -- in general it should be less the
RMT. If these fail send you case.struct and case.inaim to my private
email.

On 6/19/07, lu wei <weilu7910 at yahoo.com.cn> wrote:
> 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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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
EMM2007 http://ns.crys.ras.ru/EMMM07/
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED