[Wien] AIM: charge-integration

[Antoine Villesuzanne]

The case.outputaim file contains information on critical points, and the 
electron density integrated in the atomic 'basin'.
 RHOTOT = RHOSPHE+RHOINTE, i.e. sum of the charge in the MT sphere and in 
the interstitial.

The case.surf file contains all the positions of points delimiting the 
atomic basin. You can use them to plot the atomic surface (using for example 
a visualization tool as Geomview http://www.geomview.org ), calculate its 
volume, ...


Antoine Villesuzanne
Department of Chemistry
North Carolina State University
Raleigh, NC 27695-8204
USA
Tel (+1) 919-515-8919
----- Original Message ----- 
From: "L. D. Marks" <L-marks at northwestern.edu>
To: <Wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, February 01, 2005 12:05 AM
Subject: [Wien] AIM: charge-integration


> Can someone please provide a little explanation as to what are the
> relevant output parameters from case.outputaim. I assume that it is the
> :RHO terms, with :RHOTOT the total charge for the target atom. (The UG
> does not describe what anything is, and the notes on the web page about
> the method appear to be for an earlier version of the code.)
>
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L - marks @ northwestern . edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
>
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