[Wien] Theta{ [(2pi/a)* (Gi-Gj)] + G(k,b)}

[Peter Blaha]

I don't know the exact equations for the Wannier transformation, but I already
told you, that I don't think that G(k,b) should be included in eg. Theta, but
eventually give you a phase factor exp(i k+b r)

Fact is that G MUST BE a reciprocal LATTICE vector, i.e. a vector which moves
any point in rec.space to an equivalent one (to another "unit cell", i.e. adding to
GAMMA a G, leads again to GAMMA).

The vector (0,0,1) is NOT a rec. LATTICE vector, but some other vector in reciprocal space.
adding this vector to GAMMA does NOT give an equivalent GAMMA point.

If you increase your k-mesh (eg. to vectors (0,0,0.25)...) you would also get non-integer
G(k,b), so that can*t work.

> but my problem has remained yet.There are a lot of theta{ [(2pi/a)* (Gi-Gj)] + G(k,b)} which aren't in the list of theta that I've extracted from WIEN2k.
> 
> Have I made a mistake in somewhere?
> 
> I'm anxiously looking forward your guidelines.
> 
> Best,
> Fatemeh
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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