The ABINIT Users Mailing List ( CLOSED )

[Nuno Galamba <ngalamba@cii.fc.ul.pt>]

Hello Dr Matthieu

Your code lines worked, thanks a lot. 

I found out however that the electron density files available in ABINIT were 
not obtained with the LDA PW92 XC functional as written in the caption but 
instead with the GGA(PBE), curiously is what I wanted in the first place. 
Those available for the AIM calculations (Core-electron densities) were 
obtained with LDA as stated.

This is probably true for all elements although I only looked at Na and Cl.

Anyway, the differences are minor as expected, just in case you can access 
that caption. One can reproduce those results with the *.ini files given in 
ABINIT and adding your code lines.


Thanks a lot, once again.

Nuno Galamba






On Wednesday 28 February 2007 17:47, Matthieu Verstraete wrote:
> Hello Nuno,
>
> I think all I did was add the following lines after ~l. 489 in new
> fhipp.f file (after the test on (it.gt.itmx)):
>
> <<<<<
> c output full all electron density
>
>        write(29,'(i6,1x,e20.14)') ninu(nc),ekin_core
> c
> c   rho contains the density divided by r**2
> c
>        do i=1,mmax
>          write(29,'(e20.14,1x,e20.14)') r(i),rho(i)
>        enddo
>        close(29)
>
>
> Try it. This was quite some time ago, and the source for fhipp has also
> changed.
>
> Matthieu

-- 
Nuno Galamba
Grupo de Fisica-Matematica da Universidade Lisboa
Lisboa
Portugal