The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Manuela Volpe,

manuela.volpe@casaccia.enea.it wrote:
> Dear AbInit Users, does anybody know if the occupation numbers in case of 
> spin polarized
> calculations can be optimized in some way by AbInit? I mean, if the total 
> number of electrons in
> the system is even, electrons are coupled anyway. Otherwise,if I don't want 
> so (for example for
> oxygen molecule) I have to set occ by hand. Help is welcome!! Manuela Volpe

I am not sure to understand your question.
You might try to examine the different automatic test files
that have nsppol=2 . You will obtain the list of these
test files by the following command, issued in the top
ABINIT directory (take the full ABINIT package not the binary packages) :

grep nsppol T*/*in

Then, read the description of the tests that you have found
in the corresponding Test*/README files
(see the long description provided in these files, not the short
one found at the beginning of these files).

Hoping this help,
Xavier Gonze