The ABINIT Users Mailing List ( CLOSED )

["Tonatiuh Rangel" <Tonatiuh.Rangel@uclouvain.be>]

Thanks very much,

I found the files,

I see that the density for hydrogen is zero
at all r coordinates,
as I expected. And the .fc file for
hydrogen has zeros at all values of r.



Best
Tonatiuh


> Hi Tonatiuh,
>
> On the Abinit main web page select "Atomic Data Files".  Then choose
> "Atomic Densities". Then Choose "Core-electron Density Files". Click on
> "H" and you will get it.
>
> Regards,
>
> Vahid
>
> Vahid Askarpour
> Physics Department
> Dalhousie University
> Halifax, Canada
>
>
>
>
> ----- Original Message ----
> From: Tonatiuh Rangel <Tonatiuh.Rangel@uclouvain.be>
> To: forum@abinit.org
> Sent: Tue, January 26, 2010 6:56:48 AM
> Subject: [abinit-forum] about .fc files for Hydrogen in AIM
>
> Hello,
>
> I am learning to use AIM to get
> an estimation of the charges on a given atom.
>
> According to the tutorial, I need one .fc file
> for each of the atom types. In my case I have
> some hydrogen atoms, and I have been looking in
> the web site for this .fc files without success.
>
> What I find in the web site are the .ini files.
> So after reading the tutorial for the fhi98PP
> code, I simply type:
>
> psgen -o 01-H.LDA 01-H.LDA.ini
>
> and I do the same for the other atoms.
>
> As a result I have the .fc files for all
> the atoms I need except for hydrogen.
> Even if the .fhi pseudo for hydrogen was
> successfully created the .fc file was not created.
>
> Do you know how to get the .fc files for hydrogen,
> so I can run aim?
>
> Best
> Tonatiuh
>
>
>
>