[Wien] magnetizatin direction in case.inso vs case.inst

[Peter Blaha]

Many "No.no.no" ..., see below.

> I would like to make a collinear magnetic+SOC calculation that simulates 
> the sample magnetized in opposite directions along some easy axis. I am 
> looking both at ferromagnetic and ferrimagnetic samples, where only some 
> atoms are magnetic. Could you please tell me the correct procedure.
> 
> One can set the direction of magnetization in case.inso and in case.inst.

No, only in case.inso.
Without SO, there is no coupling of the direction of the magnetic moment 
and the lattice.
What you set in case.insp is the STARTING (can change during scf) 
SPIN-magnetic moment. But "up" means just "majority", and does NOT mean 
a "z-direction" with respect to your lattice.


> One can see sizes of magnetic moments through:
> 
> grep :MM case.scf

These are only the spin-moments. In a SO calculation, you should add the 
orbital moments (check your scf file).

You can then also check the direction of the moments with respect to 
your quantization axis in case.inso.

I guess the above shoud have answered also the rest of your questions.

> 
> How are all the three things (inso, inst, and scf) related?
> 
> I would assume that case.inso only sets the quantization axis (but does 
> not physically change the directions of magnetic moments). Therefore, 
> for two identical calculations but with inso at [001] and [00-1], the 
> result should be exactly the same in energy, but the spin up/dn weights 
> of orbital characters should be swapped. Spin-integrated (adding up+dn) 
> weights of the Ylm orbitals should not change in such case.
> 
> But then what is the precise meaning of the u/d/n when producing the 
> case.inst using instgen_lapw? Are those, for the SOC calculation, 
> ultimately referring to the quantization axis set in case.inso? I mean, 
> would setting "up" in case.inst mean the moment oriented in real space 
> along the direction set by instgen_lapw in case.inso?
> 
> Also, what do the magnetic moments in case.scf mean? They have signs, so 
> they must refer to some quantization axis.
> 
> Best,
> Lukasz
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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