[Wien] wien2wannier error

[Fecher, Gerhard]

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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html