[Wien] wien2wannier error

[wasim raja Mondal]

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.mondal at gmail.com
> wrote:

> Hi oleg
>    Thanks.
>
>
> On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel <orubel at 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
>>> Wien at zeus.theochem.tuwien.ac.**at <Wien at 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/**wien@zeus.theochem.tuwien.ac.**
>>> at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>>
>> ______________________________**_________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at <Wien at 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/**
>> wien at zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130613/5128c6f1/attachment-0001.htm>