[Wien] strange results from 2 klist

[Peter Blaha]

Check the eigenvalues at the two k-points.
I bet they will be different too.

You did not say for which lattice this is, but previously you did FCC.
You think the two k-points are equivalent, because you added (0,0,1) to
them. However, for a fcc lattice this is NOT a reciprocal lattice 
vector, i.e. when moving from Gamma to (0,0,1) you are NOT at Gamma of 
the next BZ, but at the X-point.

Only (0,0,2) is a lattice vector.

fatemeh.mirjani schrieb:
> Dear Wien2k users ;
> 
> I extracted the A,B,C coefficients for 2 following klist : (with TEMP switch in case.in2)
> 
> klist1:
>  
>          1         0         0         0         8  1.0 -7.0  1.5         8 k, div: (  2  2  2)
>          2         0         0         4         8  1.0
>          3         0         4         0         8  1.0
>          4         0         4         4         8  1.0
>          5         4         0         0         8  1.0
>          6         4         0         4         8  1.0
>          7         4         4         0         8  1.0
>          8         4         4         4         8  1.0
> END
> -------------------------------------------------------
> klist2:        
>          1         0         0         0         2  1.0 -7.0  1.5         8 k, div: (  2  2  2)
>          2         1         1        -1         2  1.0
>          3         1        -1         1         2  1.0
>          4         2         0         0         2  1.0
>          5        -1         1         1         2  1.0
>          6         0         2         0         2  1.0
>          7         0         0         2         2  1.0
>          8         1         1         1         2  1.0
> END
> -------------------------------------------------------
> the points in klist1:
> 
>   0.00000  0.00000  0.00000
>   0.00000  0.00000  0.50000
>   0.00000  0.50000  0.00000
>   0.00000  0.50000  0.50000
>   0.50000  0.00000  0.00000
>   0.50000  0.00000  0.50000
>   0.50000  0.50000  0.00000
>   0.50000  0.50000  0.50000
> -----------------------------------------------------
>  
> and I think klist2 is equivalent to klist1. Cause for example for the 2nd kpoint in klist2 we have (0.5,0.5,-0.5) and if I add this point with (0,0,1) I will have (0.5,0.5,0.5) so the 2nd point in klist 2 is equivalent to the 8th point in klist1.
> 
> Bu I don't understand why the result of A,B,C is different for these klists?
> A,B for klist1(8th kpoint):(0.516961906266977,1.032507548898117E-002) (-0.360728898786504,-7.136271919102941E-003)
> corresponding A,B for klist2(2nd kpoint):(0.490077747938069,-0.202996849814049) (-0.282368518420407,0.116960869917412)
> 
> and this point is very important for me. because I calculate Wannier functions with my interface code and Wannier Functions need a klist such as the mentioned klists (non-reduced) and Although the algorithm of my code works correctly,because of changing A,B,C my result is not correct.
> 
> I would appreciate your help if you can guide me.
> 
> Best Regards,
> Fatemeh
> 
> 
>