[Wien] Qestion about DOS results

[Lyudmila Dobysheva]

  shaymlal dayananda Tue, 11 Dec 2018 14:07:26 -0800 wrote:
> My structure is U3O8,

If there is small information on the system, for such case (oxide, 
unknown magnetic structure) I'd try and search different magnetic 
states. I'd make the three atoms non-equivalent, and put different 
starting magnetization in case.inst (at first glance: up up up, up up 
dn, up dn dn; and after non-equivalency, up dn up may also be 
necessary). Do this first without lattice relaxation.
Will they go to a single solution or few?

> 1. Can I conclude FM for my system?

This is only a term, and it depends on where and how you want to use it. 
Usually, "nonmagnetic" atoms has some small magnetization, and often it 
is negative...

> do we necessarily should get different DOS for FM/AFM cases for 
> their spin UP/DN cases?

If you draw total DOS - you should see difference for FM or ferriM case, 
and equal DOS for AFM case (Mtotal=0). If you draw DOS at single atoms
(partial) you should see difference in AFM case also between atoms up 
and dn (DOSup of atomUp equals DOSdn of atomDn).

Best wishes
Lyudmila Dobysheva
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