Dear Oleg,
On 06/12/2013 04:11 PM, Oleg Rubel wrote:
I am certainly not an expert in w2w, but I noticed some "NaN" in the
kpoint_path. This is usually not a good sign. Is it normal?
Good catch, but that cannot explain the error as reported.
These NaNs are in fact due to a bug in write_win (sorry!). It will be
fixed in the next wien2wannier version, until then it is probably best
to put in the right coordinates by hand.
In any case, the actual Wannier projection should be independent of
these NaNs. I expect them to show up only in the band structure
(“_band.dat”), but I am not sure exactly how.
Elias
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