[Wannier] wrong projection of wannier functions

[Mostofi, Arash]

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<http://www.mostofigroup.org>
Director, Thomas Young Centre @Imperial
Imperial College London

On 11 Sep 2020, at 09:03, Poonam Kaushik <poonamkaushik40 at gmail.com<mailto: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<http://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<http://scf.in/>,scf.out,nscf.in<http://nscf.in/>,nscf.out,hamilt.in<http://hamilt.in/> and the corresponding five outputs (hamilt.out, hamilt.am<http://hamilt.am/> ,system.am<http://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<mailto: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<mailto:stepan.tsirkin at uzh.ch>
<wannierberri.png>
https://wannier-berri.org<https://wannier-berri.org/>

On 10 Sep 2020, at 12:09, Poonam Kaushik <poonamkaushik40 at gmail.com<mailto: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<mailto: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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