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.tsir...@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.tsir...@uzh.ch > > https://wannier-berri.org > > On 10 Sep 2020, at 12:09, Poonam Kaushik <poonamkaushi...@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 <poonamkaushi...@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@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/wannier > > >
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