[Wien] Error in wien2wannier for spin orbit coupling case

[Niraj Aryal]

Dear Wien2Wannier developer/ experts

I noticed couple of strange things in w2w . I am reporting this hoping that
it will help the developers /experts to figure out the problem in w2w,
especially for spin orbit coupling case, which has been floating around for
a while.

1)
As I reported here:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14444.html,
x w2w -so works for some crystals and doesn't work at all for others.

Now I found that it works for all the cases if we consider the bands
starting from the lowest bands i.e. the case.inwf file should always
contain bands starting from 1 but we can go to any highest band we want.
But this makes the calculation really inefficient and useless.

2)
 While I was playing with graphene without spin orbit coupling, (actually
graphite with large separation between two layers), w2w failed for parallel
case but worked for serial case for both intel and gfortran compiler. But I
am yet to try the serial calculation for spin orbit coupling case. I don't
know if this has any connection with the error I mentioned above.

I will report if I found something more on this.

-- 
With regards

Niraj Aryal
Grad. Student
Florida State University
Tallahassee, Florida-32304
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