Hi oleg I solved the problem. I am first time using this. Thats why I wanted some help. correct me if I am wrong. According to me the reason of the errors are following :
(1) There was NaN . This was my mistake. I have not given the k-path. I donot think it is related to any bug. I have given k-mesh. Now Nan is not coming. (2) when some body is doing init_w2w, "*.win" file is automatically created. In the *.win file it is selecting hr_plot=true. which should be commented out initially. (3)In UG, in the init_w2w section (quick start), it is written after write_win, run wannier90.x. with this you one cannot create *.nnkp file which is the aim of the this preliminary run. One should run wannier90.x --pp (subdir). then it will create the *.nnkp file. (4) In the Ug, it is written w2w caes. It should be subdir. Because we are doing prepare_w2w caes subdir. (5) To get the hr_dat file, you at last uncomment the hr_plot=true and make one final run with all the necessary file. wannier90.x subdir Still I have some doubt about the k-point. I am trying this. But with 2 2 2 k-point I am able to generate the hr_dat file. Regards wasim On Wed, Jun 12, 2013 at 10:34 PM, wasim raja Mondal <wasimr.mon...@gmail.com > wrote: > 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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