The ABINIT Users Mailing List ( CLOSED )

[mmikami@rc.m-kagaku.co.jp]

Hello,

 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
      if(tcore)then
        write(19,'(i6,1x,e20.14)') ninu(nc),ekin_core
        do i=1,ninu(nc)
          write(19,'(e20.14,3(1x,e20.14))') r(i),dc(i),dcp(i),dcpp(i)
        enddo
      endif
      close(19)
------
So, the second one (ekin_core) appears the kinetic energy of the core 
electrons ...

More details may be traced in the source code.

Regards,
Masayoshi

PS: Since I had a problem to send this e-mail yesterday/today, so 
please let me post this again. Thank you for your kind understanding.

On 2003.11.3, at 22:37 Asia/Tokyo, verstraete@pcpm.ucl.ac.be wrote:

> >  -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
>
> --
> ===================================================================
> Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be
> PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 86 81
> B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52