[Wannier] wrong projection of wannier functions

[Poonam Kaushik]

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
>
> 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.
>>
>> _______________________________________________
> Wannier mailing list
> Wannier at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/wannier
>
>
>
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