[Wien] DOS plot for spin-up and spin-down are different even with the application of spin-orbit coupling. Shouldn't it couple each other. Pls help

[Peter Blaha]

SO couples spin-up and dn, thus you get only "one" band structure.

Still, you could use the "fat-bands" and indicate the spin-up and dn character of each band.
In most cases you will still see a clear domination of either spin-up or dn in a single ("mixed")
eigenvalue.
The same we do for the DOS: we simply project out the spin-up/dn character of each single eigenvalue
and plot the corresponding "partial" DOS. It is like an s and p DOS. A single eigenvalue may have both,
s and p character, but we project out its s (or p) character.

No, you cannot "play" with the spin-orbit coupling parameter. This is NOT an external parameter, but
clearly defined by quantum mechanics (proportional to dV/dr).

Am 11.04.2012 06:33, schrieb Madhav Ghimire:
> Dear wien2k developers and users,
>      Since few weeks, I am concentrating on the calculations of spin-polarized iridates with inclusion of spin-orbit coupling. The guidance from Prof. Blaha is greatly appreciated
> for identifying the problem with initso_lapw and sending me the proper file. That matter is solved and the scf cycles converges smoothly for serial version (for parallel version
> with 32 CPU, I still observe crash in lapw2 etc) PC.
> Now I have one more problem to post. The problem is in DOS plot for spin-up and spin-down cases. While performing the LAPW2 calculation, I observed two different structure of DOS
> for spin-up and spin-down.  Could anyone tell me how the DOS cases differ from that of band structure. If this case is correct I would like to know the reason. If not correct, how
> can I correct. By the way, In band structure, I get the coupled bandstructure for spin-up and spin down (I mean, the up and down bandstructure are same which is due to coupling of
> spin up and spin down bands).
> Similarly, for 5d atoms, the U value is small due to which spin-orbit interaction parameter is large (~2 eV). But by using wien2k, I found that it generates by itself. In such
> case, how will we know whether the generated parameters are the required one for our calculations. Is there any way to change the spin-orbit coupling parameter.
> Please help me to solve out this problem. I will be very grateful to you
> Thank you in advance
> With best regards
> --
> M. P. Ghimire
> NIMS, Tsukuba
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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