[Wien] A new question about the spin texture calculations in WIEN2k

[Peter Blaha]

lapwdm rns completely independent of lapw2, except that it normally uses 
the weight files from lapw2 to know which states are occupied and which 
are empty, i.e. over which states it sum.

With the weigth-trick you do not do a summation, but have the 
contribution of only one state (eigenvalue).

> At the begining I just putted all weights in this file to zero. Then I 
> was consequently changing the weight for only one eigenvalue by the 
> value of its original weight. As a result, I have noticed that some 
> eigenstates possess zero values for all spin projections (it should be 
> noted that I entered all possible orbitals in case.indmc). I’m confused 
> about the meaning of zero spin values. I thought that result of lapwdm 
> represents some product of the charge contributions, that are usually 
> calculated by lapw 2, and spin polarization values that reflects the 
> relative ratio of spin projections. Now I’m just confused about 
> interpreting sx,sy,sz values for a certain (E,k)-state.
> 
> Sincerely yours,
> Artem Tarasov
> Department of Solid State Electronics
> SPSU.

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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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