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[verstraete@pcpm.ucl.ac.be]

>  -The first line contains the number of table entries.
>     What is the other number???
I don't know, something to do with the grid

>     
>  -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?
yes and yes, but:

the scalar given rho is normalized by: 

int_0^infty rho(r)*r*r dr = Z_core 

i.e. the 4pi factor is already in it.

>     
>  - 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?

Doesn't matter as you see above.


Matthieu

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Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
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