[Wien] Unknown magnetic ground state

[Alexander Alexander]

Dear all,

I want to indicate the magnetic ground state of a bulk crystal which is not
known experimentally, I know I have to set up different magnetic ordering
which might be many Antiferromagnetic orderings(AF1, AF2, AF3, ...) and one
Ferro ..., and in the end just comparing their SCF energy to find the
lowest one.
My first question is:
Should the orders in a specific ordering for example AF2, must be fixed? if
not, do not you think that all different orderings converge finally to the
same state? as these orders we indicate in the beginning are just a initial
ordering and they are probably allowed to change as SCF approaches to the
convergence.

The second question is:
I was wondering if different orders (AF1, AF2, ... , Ferro ...), must be
optimized and minimized first? and then run the usual SCF for every of
them. Because as I know the magnetic state is a effective parameter on the
final optimized structure. If the per-optimized is not that necessary, then
which structure must be considered as platform to setup different magnetic
ordering on it, maybe optimized one none-magnetically.

I hope I could clearly asked my question and any comment would be highly
appreciated.

Best regards,

Alex
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141105/e60a0edf/attachment.html>