[Wien] wien2wannier error

[Oleg Rubel]

Dear Gerhard,

thank you very much for mentioning the incompatibility. We just recently 
installed Wien2k_12. I will make sure that BerryPI is compatible with 
the latest versions of w2w and Wien2k.

Best regards
Oleg

On 13-06-13 3:42 AM, Fecher, Gerhard wrote:
> Dear Oleg,
> this is concerning your PS.
>
> Recently I was playing with BerryPI and realizd that not all Versions work together straight forward.
> The latest BerryPI Version was not working together with wien2wannier 0.96 and Wien2k_12
>
> one thing was that one of the routines was looking for case.klist_w90 ut berry PI creates only case.klist.
> This can be solved by copying the files or by changing the wien2wannier 0.96 script back to use case.klist.
>
> After that BerryPI was working together with Wien2k_11, but not with Wien2k_12
>
> Maybe someone has an idea
>
> Ciao
> Gerhard
>
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Oleg Rubel [orubel at lakeheadu.ca]
> Gesendet: Mittwoch, 12. Juni 2013 18:05
> An: wien at zeus.theochem.tuwien.ac.at
> Betreff: Re: [Wien] wien2wannier error
>
> 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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