The ABINIT Users Mailing List ( CLOSED )

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

Hi,

>  Just one comment:
>  From the page (http://www.abinit.org/ABINIT/Psps/FC_DEN/fcden.html)
>the core densities are prepared with FHI98PP.
>(FHI98PP page: www.fhi-berlin.mpg.de/th/fhi98md/fhi98PP/index.html)
>  From the source of fhi98PP ("fhipp.f"), the core densities are
>produced as "fort.19". The relevant part appears :
>------
>c output full core charge density
[snip]
>So, the second one (ekin_core) appears the kinetic energy of the core 
>electrons ...
[snip]
>>>  -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.
 Thanks. Due to rounding error in my program I missed the 4*pi, I thought my
numbers were far to high!!!


>>
>>>
>>>  - 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.

 It does not matter when integrating over r, but what happens if one applies
a Fourier transform. Then different values of rho(0) give different
transforms.

 
                      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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