Hi oleg Thanks.
On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel <oru...@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 >> >> ______________________________**_________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.** >> at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >> > ______________________________**_________________ > Wien mailing list > w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/** > w...@zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >
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