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@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@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
