[Wien] wien2wannier error

[SheikhJamil Ahmed]

Dear Gerhard,

We have tested BerryPI with Wien2k_12 and wien2wannier 0.92 before where it
worked fine. However, we didn't test with wien2wannier 0.96 and Wien2k_12.

Sorry for this inconvenience. We will try to fix this issue as soon as
possible. Possibly, we will have to release a new version of BerryPI which
is compatible with wien2wannier 0.96.

Thanks for your interest in BerryPI.

Regards

Sheikh


=======================================
Sheikh Jamil Ahmed
B.Sc in Materials and Metallurgical Engineering
Graduate Research Assistant, Thunder Bay Regional Research Institute
M.Sc Candidate in Physics(Thesis), Lakehead University
290 Munro St, Thunder Bay, Ontario, P7A 7T1, Canada
Email :  sahmed5 at lakeheadu.ca

<sahmed5 at lakeheadu.ca>




On 13 June 2013 08:50, Oleg Rubel <orubel at lakeheadu.ca> wrote:

> Dear Gerhard,
>
> thank you very much for mentioning the incompatibility. We just recently
> installed Wien2k_12. I will make sure that BerryPI is compatible with the
> latest versions of w2w and Wien2k.
>
> Best regards
> Oleg
>
>
> On 13-06-13 3:42 AM, Fecher, Gerhard wrote:
>
>> 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>[
>> wien-bounces at zeus.theochem.**tuwien.ac.at<wien-bounces at zeus.theochem.tuwien.ac.at>]&quot;
>> im Auftrag von &quot;Oleg Rubel [orubel at lakeheadu.ca]
>> Gesendet: Mittwoch, 12. Juni 2013 18:05
>> An: wien at zeus.theochem.tuwien.ac.**at <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
>>>
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>>


-- 
Sheikh Jamil Ahmed
B.Sc in Materials and Metallurgical Engineering
Graduate Research Assistant, Thunder Bay Regional Research Institute
M.Sc Student in Physics(Thesis), Lakehead University
290 Munro St, Thunder Bay, Ontario, P7A 7T1, Canada
Email : sjaonline at gmail.com
            sahmed5 at lakeheadu.ca
            ahmedsh at tbh.net
Phone:  +1-807-766-3354 (Office)
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