The ABINIT Users Mailing List ( CLOSED )

[Daojian Cheng <chengdaojian@gmail.com>]

Dear Abinit users,

Using AIM to compute atomic charges for a spin polarised PAW calculation
(nspden 2), I used the PAWDEN file with AIM. However, I obtained a total 
number
of electrons that is lower than expected, i.e. it does not sum up to the 
number
of valence electrons in the pseudopotentials. However, I made the same
calculation with the DEN file but this time the results were reasonable. Do 
you
have some experience about the difference between DEN and PAWDEN file using
Abinit 5.8.4?  

I found the same question in the Abinit forum "I know that the DEN file stores
the information for a spin polarised calculation in two columns : the total
density and the spin up density. Is it the same for the PAWDEN file?"  But
there is no answer until now. Do you know something about it? 


Thank you very much for your help. Have a good day!     

With Regards
Cheng Daojian
chengdaojian@gmail.com
2009-1-4
----------------------------------------
Address: Physique des Solides Irradiés et des Nanostructures, 
CP234, Université Libre de Bruxelles, Bd Du Triomphe, B-1050 Bruxelles,
Belgium
tel +32-2-650.57.36, fax +32-2-650.52.27
E-mail: chengdaojian@gmail.com; dcheng@ulb.ac.be
Office: Campus de la Plaine, Bat. NO, niveau 3 
CP234, Université Libre de Bruxelles, Bd Du Triomphe, B-1050 Bruxelles,
Belgium 
----------------------------------------