[Wannier] wrong projection of wannier functions

Fri Sep 11 12:09:52 CEST 2020

Dear Expert,
Thank you so much for your suggestion. I post there also then I came here.
I am not getting even a single response, but still, I'll try again. Thanks
once again.

Warm regards,
Poonam Sharma.

-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.

On Fri, Sep 11, 2020 at 2:11 PM Poonam Kaushik <poonamkaushik40 at gmail.com>
wrote:

> Dear Expert,
> Thank you so much for your suggestion. I post there also then I came here.
> I am not getting even a single response, but still, I'll try again. Thanks
> once again.
>
> Warm regards,
> Poonam Sharma
>
>
>
>
>
> -------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
>
>
>
> On Fri, Sep 11, 2020 at 2:02 PM Mostofi, Arash <a.mostofi at imperial.ac.uk>
> wrote:
>
>> Dear Poonam
>> The wannier_ham code is different to wannier90. This is a forum for
>> questions relating to wannier90. Maybe there are people on this forum who
>> have experience with wannier_ham and can answer your question, but you may
>> wish to post instead on the main quantum-espresso forum.
>> Best wishes,
>> Arash
>>
>> —
>> Professor Arash Mostofi — www.mostofigroup.org
>> Director, Thomas Young Centre @Imperial
>> Imperial College London
>>
>> On 11 Sep 2020, at 09:03, Poonam Kaushik <poonamkaushik40 at gmail.com>
>> wrote:
>>
>> Dear Expert,
>> Thank you so much for your response.
>> Basically I want to generate the Hamiltonian in Wannier function basis
>> for FeS material having 3 types of atoms and overall 24 atoms. For the same
>> purpose first, I perform the spin polarised scf calculation, nscf
>> calculation, and then wannier_ham.x. I am following the calculations as I
>> observed in QE  pp/example/wannierHam example/.
>> In hamilt.in the input file, I included a band from 13 to 108, I didn't
>> consider the initial 12 bands having 3s symmetry, just because they are low
>> in energy as one can see in the  FeS band structure plot. In hamilt.out the
>> output file, I am getting the wrong projection of Wannier function
>> corresponding to spin1 for S atoms. From wannier function  61 to 96 in spin
>> 1 case it should be projected on the S atoms instead of Fe's atoms as per
>> my understanding. In spin2 case, this thing is not happening and I am
>> getting the correct projection.
>> Later on in the hamilt.out output, I am getting "Wannier
>> orthogonalization failed on k-point" this is also one of the issues, but
>> firstly I am worried about the wrong projection. I am not able to
>> understand why this is happening, where I am wrong and what can I do to
>> resolve this issue.
>> I am attaching here scf.in,scf.out,nscf.in,nscf.out,hamilt.in and the
>> corresponding five outputs (hamilt.out, hamilt.am ,system.am,original
>> bands.dat,wannier bands.dat)
>>
>> https://drive.google.com/drive/u/0/folders/11CO-TnO1gkt_uWRnpRFzwgTTzxzlZ48w
>> .
>> Please correct me if I am wrong somewhere, and please let me know if some
>> more description is needed. I'll be very thankful for any suggestions and
>> help.
>>
>> Thanks and regards,
>> Poonam Sharma
>>
>>
>>
>>
>>
>>
>>
>> -------------------------------------------------------------------------------------------------
>> Poonam Sharma
>> Research Scholar
>> Department of Physics
>> Indian Institute of Technology Bombay
>> Mumbai - 400076
>> India.
>>
>>
>>
>> On Thu, Sep 10, 2020 at 3:47 PM Stepan Tsirkin <stepan.tsirkin at uzh.ch>
>> wrote:
>>
>>> Dear Poonam,
>>>
>>> Your question contains too few details, you basically state that smth is
>>> wrong, but not clear what.
>>>
>>> You need to explain more, what you do and what you get. Otherwise hardly
>>> anyone can guess.
>>>
>>> Regards,
>>>
>>> Stepan.
>>>
>>> ------------------------------------
>>> Stepan Tsirkin
>>> University of Zurich
>>> stepan.tsirkin at uzh.ch
>>> <wannierberri.png>
>>> https://wannier-berri.org
>>>
>>> On 10 Sep 2020, at 12:09, Poonam Kaushik <poonamkaushik40 at gmail.com>
>>> wrote:
>>>
>>> Dear Experts,
>>> I just want to is I am asking something wrong? Is this issue is not
>>> answerable or I did something wrong ?.
>>> I'll very thankful for any response.
>>>
>>> warm regards.
>>> Poonam Sharma
>>>
>>>
>>>
>>>
>>>
>>>
>>> -------------------------------------------------------------------------------------------------
>>> Poonam Sharma
>>> Research Scholar
>>> Department of Physics
>>> Indian Institute of Technology Bombay
>>> Mumbai - 400076
>>> India.
>>>
>>>
>>>
>>> On Mon, Sep 7, 2020 at 2:01 AM Poonam Kaushik <poonamkaushik40 at gmail.com>
>>> wrote:
>>>
>>>> Dear All,
>>>> I am new here.
>>>> I am trying to produce the wannier functions in QE6.5 using
>>>> wannier_ham.x. Calculations are spin polarised and  I am getting the wrong
>>>> projections corresponding to some of the atoms also this is happening in
>>>> the spin1 case only in spin2 case everything is fine. After trying a lot I
>>>> am not able to understand why this is happening. Can anyone please help me
>>>> to understand the reason, and how to resolve this issue?
>>>>
>>>> Thanks and regards,
>>>> Poonam Sharma
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> -------------------------------------------------------------------------------------------------
>>>> Poonam Sharma
>>>> Research Scholar
>>>> Department of Physics
>>>> Indian Institute of Technology Bombay
>>>> Mumbai - 400076
>>>> India.
>>>>
>>>> _______________________________________________
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>>>
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>>
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