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["Cote Michel" <michel.cote@umontreal.ca>]

Dear Torsten,

Abinit uses pseudopotentials which, generally, does not include the core 
charge density. Therefore, the plot of the charge density with Abinit 
corresponds only to valence electrons. This is the reason why there is no 
charge near the centre of (most) atom as we can see from your picture in the 
case of Mn. I guest for Al, most of the 3 valence electrons are now on the Mn 
atoms.  

You can include the core charge to the valence charge and I believed core 
charge densities are available on Abinit's web site.

Hope it help,

Michel

*************************************************************** 
  Michel Cote                          tel: +1 (514) 343-5628     
  Professeur adjoint                   fax: +1 (514) 343-2071               
  Département de physique
  Université de Montréal
  C.P. 6128, succ. Centre-ville
  Montréal (Québec) H3C 3J7          Michel.Cote@umontreal.ca
  Canada              http://www.phys.umontreal.ca/~michel_cote
***************************************************************
  
  
                          
 

> -----Message d'origine-----
> De : torsten.schmidt@s1999.tu-chemnitz.de
> [mailto:torsten.schmidt@s1999.tu-chemnitz.de]
> Envoyé : 15 septembre, 2003 12:26
> À : forum@abinit.org
> Objet : [abinit-forum] charge density
> 
> 
> 
> Dear Abinit users!
> 
> I have come to a question about the output density of Abinit. 
> I calculated the
> charge density of an isolated MacKay-Cluster with Gamess and 
> Abinit. You can see
> the results in the  attached files (the input-file of Abinit 
> is also attached).
> 
> As you can see the densities are similar, except to the fact, 
> that there are
> holes on the positions of the Al-atoms in the Abinit picture. 
> First one could
> came to the idea that the Abinit output density is a 
> difference density. But
> there are no negative values.
> 
> Any ideas?
> 
> Torsten
>