[Wien] Wien2Wannier with spin-orbit coupling

[Elias Assmann]

Dear Kyohn,

I finally got a chance to look into your problem, and I can reproduce 
the behavior you describe. Without SO everything worked fine.  With SO, 
the projection clearly went awry: The spreads were too large (~16 Ų vs 
~4 Ų in the non-SO case), the centers were off, and the Wannier 
bandstructure was bad also.  Is that what you saw?

I then tried the example on a different machine, because I had a 
different Wien2k version there -- I thought maybe something about SO had 
changed and broken the w2w procedure.  There, I really did get good 
results, but it turns out that the key difference was the compiler and 
LAPACK library used for wannier90.

The problem happened when I used ‘ifort’ together with the ATLAS 
library.  I tried various combinations of ifort/gfortran and 
MKL/ATLAS/netlib, but only ifort+ATLAS seems to have this problem.

Can you please try if a similar strategy works in your case?


	Elias