[Wien] wien2wannier error

[Oleg Rubel]

Dear Elias,

Thank you for the reply.

Here is one more guess: mixed units in the provided *win

The following line (begin unit_cell_cart, ang) suggests [Angstr] units, 
whereas the numbers are definitely in [Bohr].

Latter (begin atoms_cart), the atomic positions appear in [A].


Thank you
Oleg

P.S. I am particularly interested in wien2wannier because it works with 
BerryPI for polarization calculation. We did not have a problem with 
BaTiO3 and other perovskite structures. However, I should admit that we 
stop at w2w and do not proceed with wannier90.


On 12/06/2013 11:47 AM, Elias Assmann wrote:
> 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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