The ABINIT Users Mailing List ( CLOSED )

[Vahid Askarpour <vaskarpour@yahoo.com>]

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