[Wien] strange results from 2 klist

[fatemeh.mirjani]

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



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|Fatemeh Mirjani                              | Email: f_mirjani at ph.iut.ac.ir  |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
|ICTP Affiliated Center in Isfahan,           | Tel Lab.: +98311-3913731       |
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