[Wannier] Wien2k2Wannier90

[fatemeh.mirjani]

Dear all;

if the spread becomes negative what does it mean? 
I found some mistakes in my code so I edited it . but I haven't  succeed to get correct WFs yet.
the flactuations in the bandstructure decreased but it is still wrong !
the spread becomes negative:
Final State
  WF centre and spread    1  ( -1.171555,  0.170504, -0.083959 )  -380.61012680
  WF centre and spread    2  (  1.200799, -1.606712, -0.120351 )   -20.08399486
  WF centre and spread    3  (  0.126184,  0.772680,  2.072708 )  -384.87801891
  WF centre and spread    4  (  0.879826,  1.219855, -0.570418 )   -26.25860467
  Sum of centres and spreads (  1.035253,  0.556326,  1.297980 )  -811.83074525

        Spreads (Bohr^2)       Omega I      = -1298.918567808
        ================       Omega D      =   213.863027239
                               Omega OD     =   273.224795323
   Final Spread (Bohr^2)       Omega Total  =  -811.830745246

I know the omega & omega I & D should be positive.
In this calculation only omega I is negative (Also the amoun of other omega aren't reasonable). With regard to the fact that omega I is invarient does it mean the projection is wrong?


Thanks in advance.
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 |
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