[Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

[Gavin Abo]

See comments below.
> here is correct inst configuration from attached struct file:
> This configuration is uddu and not udud. Right?

The answer to the above question depends on how you define udud.  It is 
udud if you define it as follows.

For the "instgen_lapw -ask" input and case.inst below, you have Fe1 as 
up and Fe2 as down.  So you have specified ud configuration to the 
program.  As you should see in case.inst, there is only spin state 
blocks for each of the nonequivalent atomic positions as the WIEN2k 
program handles the duplicate atoms (equivalent atomic positions) for you.

So for the structure, you have specified (for the positions seen in your 
case.struct):

Fe1 nonequivalent atomic position: X=0.33333334 Y=0.66666668 
Z=0.50000000 (up spin)
      - Fe1 equivalent atomic position: X=0.66666666 Y=0.33333332 
Z=0.00000000  (up spin)

Fe2 nonequivalent atomic position: X=0.33333334 Y=0.66666668 
Z=0.30898400 (down spin)
      - Fe2 equivalent atomic position: X=0.66666666 Y=0.33333332 
Z=0.80898400 (down spin)

So you have udud configuration for your structure with position(1/3, 
2/3, 1/2) as up, (1/3, 2/3, 0.308984) as down, (2/3, 1/3, 0) as up, and
(2/3, 1/3, 0.808984) as down.

> If it is uddu configuration then please guide me how to get udud 
> configuration (I can switch the spin manually but I just want to be 
> sure that why I am not getting from instge_lapw -ask).
>
> generate atomic configuration for atom 4 : Fe1
> select spinpolarization up, dn or non-magnetic ( u, d, n )
> u
> ..................
> Fe
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,2.5  N
> 3,-3,0.0  N
> 4,-1,1.0  N
> 4,-1,0.5  N

> generate atomic configuration for atom 8 : Fe2
> select spinpolarization up, dn or non-magnetic ( u, d, n )
> d

> ..................
> Fe
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,0.0  N
> 3,-3,2.5  N
> 4,-1,0.5  N
> 4,-1,1.0  N






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