[Wien] Position of Atoms in AFM calculation.

[Fecher, Gerhard]

It seems that this is simply a structure in space group  P1 (1)
but why not using a structure with higher symmetry for an afm calculation ?
As I told already before, the symmetry will depend on for what type of AFM order you like to calculate.

Some time ago, Pablo gave already a struct file in a different symmetry (not the original ICSD structure), I assume it was AFM I (tetragonal Space group P -4m2 (115))

For an initial fcc lattice, as the Heusler compounds adopt, I guess that a AFM II set-up in space group R 3m (160) trigonal, might also be realistic.

The number of symmetry operations (6) in the trigonal case is not much less compared to the tetragonal variant (8),

Because of the Nd you may wish to use LDA+U as well as spin-orbit interaction, 
and the latter may also change the symmetry depending on the choice of the quantisation axis.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Abed Reg [jazairdz at gmail.com]
Gesendet: Mittwoch, 6. Mai 2015 15:47
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Position of Atoms in AFM calculation.

Dear Murugan

I'm also working on the antiferromagnetic calculation and for the materials that have high symmetry like cubic systems, we do not need to use supercell function to do that like the examples of Cr and NiO.

The antiferromagnetic structure of your material is linked below:

Good luck
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie