The ABINIT Users Mailing List ( CLOSED )

[joukj@hrem.stm.tudelft.nl (Jacob (=Jouk) Jansen)]

Hi all,

I'm trying to use the core-electron density files from the web-site. But I
do not get what I expect. So I'll ask some questions to find out where I go
wrong:

 -The first line contains the number of table entries.
    What is the other number???
    
 -The next lines contain  r  rho( r ) and the first and second derivatives
        of rho( r )
    is the unit of r Bohr?
    is the unit of rho(r) electrons/Bohr**3?
    
 - rho(r) is a spherical function and integrating it over space should
   gives the number of core electrons (i.e. for Cu 18 and for Sn 46)
   What value should be taken at r=0?
   
   
                  Jouk


Bush : All votes are equal but some votes are more equal than others.

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  Jouk Jansen
                 
  joukj@hrem.stm.tudelft.nl

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