[Wien] WIENNCM + spin-orbit

[Peter Blaha]

In the NCM-version there is NO case.inso.
lapw1 and lapwso are "combined" and it is possible to define directions for each atom separately.

When you do spin-spirals, you cannot include spin-orbit interactions, because this would break
the generalized Bloch-condition.

So either: NCM including SO in a well defined "unit cell", or spin-spirals (with arbitrary q) but no SO.

Am 21.03.2012 09:29, schrieb Lyudmila Dobysheva:
> Dear WIEN developers and users,
> How does this combination - noncollinear magnetism and spin-orbit interaction - is realized in WIENNCM?I mean the direction of magnetization in the file inso.What was it in the
> paper Phys Rev B 69, 140408͑R͒ (2004͒)Magnetic structure and electric-field gradients of uranium dioxide: An ab initio studyR. Laskowski, G. K. H. Madsen, P. Blaha, and K.
> SchwarzThere are several atoms with different directions of the magnetic moments, and zero total magnetization.
> How should the inso file be constructed for the case of spin spiral?
> Best regards, Lyudmila Dobysheva------------------------------------------------------------------Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.426001 Izhevsk,
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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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