So you have 4 non-equivalent Fe and in total 9 Fe atoms in the cell.
If you don't know anything about magnetism:
1) do it ferromagnetic
2) try out various ferri-magnetic situations (like 1-3=up, 4=dn; but
also others). Compare total energies. Of course with 9 Fe atoms you
cannot generate a perfect antiferromagnet.
Once this is done, you could go to a P-cell (doubling the number of
atoms as done before), but keep the original Fe atoms all up, and only
the new positions (eg. 1: 0,0,0 --> .5,0,.5) all dn. (Still, you would
have only 8 different Fe positions).
On 01/20/2014 09:44 AM, Chinedu Ekuma wrote:
Dear Peter,
Thanks for the explanations. There were four inequivalent Fe positions
in the original structure. Kindly see as attached the original
structure. I am a bit confused when you said that I should first play
with the magnetic structure in the first symmetry. What happens to the
multiplicity?
Best.
*Ekuma
*
/
/
////
On Monday, January 20, 2014 3:32 AM, Peter Blaha
<pbl...@theochem.tuwien.ac.at> wrote:
This is the wrong strategy. I expected that it is C-centered.
How many Fe positions do you have in CXZ ?
Try to play with the magnetic configurations in this symmetry first.
Eventually you could give up the C-centering and make the formerly
centered-atoms antiferromagnetic to the other ones.
Try to visualize the magnetic structures as I told you before. If the
magnetism is not know from experiment, you have to make "computer
experiments", but start with the MOST simple possibilities and then
gradually test more complicated ones.
On 01/20/2014 09:24 AM, Chinedu Ekuma wrote:
> Dear Peter,
> The original structure was a CXZ structure but for the AFM calculations,
> I made all the multiplicity to be 1 and then after that, running x
> sgroup lead to the reduction in the symmetry.
>
> *Ekuma
> *
> /
> /
> ////
>
>
> On Monday, January 20, 2014 3:19 AM, Peter Blaha
> <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>>
wrote:
> From where did you get the structure ?? It is really P1 ??
>
> Did you remove the the 1,2,3,.. from Fe1, Fe2,..Ga1,Ga2,... ???
>
> Maybe there is some rounding error in the positions which prevents
> higher symmetry ??
>
> On 01/20/2014 08:55 AM, Chinedu Ekuma wrote:
> > Dear Peter,
> > The structure is the default structure as obtained from running x
sgroup.
> >
> > Best.
> >
> > *C. Ekuma*
> > /
> > /
> > ////
> >
> >
> > On Monday, January 20, 2014 2:27 AM, Peter Blaha
> > <pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>
<mailto:pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>>>
> wrote:
> > Is there a reason why you did setup this case in P1 symmetry ???
> >
> > You seem to have Fe18 Ga24, which is the same as Fe3 Ga4
> >
> > What happens when you remove all "labels" (1,2,3,... 24) of the
atoms ?
> > Wien2k will then find out which atoms are equivalent and which are
> > different by symmetry.
> > Maybe this is even a C-centered monoclinic structure ?
> >
> > Anyway, when you have a structure which has only a "few" (2-4)
> > nonequivalent Fe positions, then it makes sense to play with magnetic
> > order and compare total energies.
> >
> > You would start in different directories and BEFORE init_lapw run
> > instgen_lapw -ask and specify the desired magnetic order by chosing up
> > or dn for each Fe site (and nm for Ga).
> >
> > For visualisation you may create a struct file where you rename your
> > atoms to Co, Ni,...., so that you can distinguish them in xcrysden and
> > then you can see how to arrange the magnetic moments to get them in a
> > specific order.
> >
> >
> > On 01/19/2014 01:41 AM, Chinedu Ekuma wrote:
> > > Dear All,
> > > I am trying to construct a collinear AFM structure from the
attached
> > > file. Please, any help will be greatly appreciated.
> > >
> > > Thanks.
> > > *C. Ekuma*
> >
> > >
> > >
> > >
> > > _______________________________________________
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> > P.Blaha
> >
>
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