[Wien] wien2wannier error

[wasim raja Mondal]

Hi oleg
   Thanks.


On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel <orubel at lakeheadu.ca> wrote:

> 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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