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 <[email protected]> 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 <[email protected]> > 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 <[email protected]> >> 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 <[email protected]> >> 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 >>> [email protected] >>> <wannierberri.png> >>> https://wannier-berri.org >>> >>> On 10 Sep 2020, at 12:09, Poonam Kaushik <[email protected]> >>> 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 <[email protected]> >>> 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 >>> [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/wannier >>> >>> >>> _______________________________________________ >> Wannier mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/wannier >> >> >>
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