The ABINIT Users Mailing List ( CLOSED )

["Luis Enrique Díaz" <ledssiul@gmail.com>]

Hello Geoff Lim,

There are many examples in the different test input files that show you how to use spinat/nsppol/nspden variables,

abinit-*.*.*/tests/v1/Input/t08.in
...                     v2
...                     v3
...                     v4
abinit-*.*.*/tests/v5/Input/t63.in

Have fun!

Luis DIAZ

On 2/22/07, Geoff Lim <geoffr.lim@gmail.com> wrote:

Hello all,

I am trying to do simple ground state ferromagnetic and
antiferromagnetic calculations on metal-diluted materials.

I have read the ABINIT documentation (including the tutorial

on spins) and could not find an example. I'd just

like to make sure that my input file (below), especially
on spinat/nsppol/nspden variables, is correct.

 

Would any of you that had an experience on this kind of

a system give me a comment. I really appreciate it.
Thanks.

-g-

ps: Here is a part of my input file. In this case I have 8 atoms

of ZB GaAs in a supercell and I would like to substitute 2

atoms of Ga with 2 atoms of Mn.

# Ferromagnetic
spinat  0.0  0.0  5.0  # Mn
           0.0  0.0  5.0  # Mn
           0.0  0.0  0.0  # Ga
           0.0  0.0  0.0  # Ga
           0.0  0.0  0.0   # As
           0.0  0.0  0.0  # As
           0.0  0.0  0.0  # As
           0.0  0.0  0.0  # As
nsppol 2

# Antiferromagnetic
spinat  0.0  0.0  5.0  # Mn
           0.0  0.0 -5.0  # Mn
           0.0  0.0  0.0  # Ga
           0.0  0.0  0.0  # Ga
           0.0  0.0  0.0  # As
           0.0  0.0  0.0  # As
           0.0  0.0  0.0  # As
           0.0  0.0  0.0  # As
nsppol 1
nspden 2