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Dear Poonam
<div class="">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.</div>
<div class="">Best wishes,</div>
<div class="">Arash</div>
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<div class="">—</div>
<div class="">Professor Arash Mostofi — <a href="http://www.mostofigroup.org" class="">
www.mostofigroup.org</a></div>
<div class="">Director, Thomas Young Centre @Imperial</div>
<div class="">Imperial College London</div>
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<div class="">On 11 Sep 2020, at 09:03, Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" class="">poonamkaushik40@gmail.com</a>> wrote:</div>
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<div dir="ltr" class="">Dear Expert,
<div class="">Thank you so much for your response.</div>
<div class="">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/.</div>
<div class="">In <a href="http://hamilt.in/" class="">hamilt.in</a> 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.</div>
<div class="">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.</div>
<div class="">I am attaching here <a href="http://scf.in/" class="">scf.in</a>,scf.out,<a href="http://nscf.in/" class="">nscf.in</a>,nscf.out,<a href="http://hamilt.in/" class="">hamilt.in</a> and the corresponding five outputs (hamilt.out,
<a href="http://hamilt.am/" class="">hamilt.am</a> ,<a href="http://system.am/" class="">system.am</a>,original bands.dat,wannier bands.dat)</div>
<div class=""><a href="https://drive.google.com/drive/u/0/folders/11CO-TnO1gkt_uWRnpRFzwgTTzxzlZ48w" class="">https://drive.google.com/drive/u/0/folders/11CO-TnO1gkt_uWRnpRFzwgTTzxzlZ48w</a>.<br class="">
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<div class="">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.</div>
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<div class="">Thanks and regards,</div>
<div class="">Poonam Sharma</div>
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<div dir="ltr" class="">Poonam Sharma
<div class="">Research Scholar </div>
<div class="">Department of Physics</div>
<div class="">Indian Institute of <span class="">Technology Bombay</span></div>
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<div dir="ltr" class="gmail_attr">On Thu, Sep 10, 2020 at 3:47 PM Stepan Tsirkin <<a href="mailto:stepan.tsirkin@uzh.ch" class="">stepan.tsirkin@uzh.ch</a>> wrote:<br class="">
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<div style="overflow-wrap: break-word;" class="">Dear Poonam,
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<div class="">Your question contains too few details, you basically state that smth is wrong, but not clear what. </div>
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<div class="">You need to explain more, what you do and what you get. Otherwise hardly anyone can guess.</div>
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<div class="">Regards,</div>
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<div class="">Stepan.</div>
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<span style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; float: none; display: inline;" class="">Stepan
Tsirkin</span><br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none;" class="">
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of Zurich</span><br style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none;" class="">
<span style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; float: none; display: inline;" class=""><a href="mailto:stepan.tsirkin@uzh.ch" target="_blank" class="">stepan.tsirkin@uzh.ch</a></span><br class="">
<span class=""><span id="cid:1747bce9106344cd8351"><wannierberri.png></span></span><br class="">
<span style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; float: none; display: inline;" class=""><a href="https://wannier-berri.org/" target="_blank" class="">https://wannier-berri.org</a></span></div>
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<div class="">On 10 Sep 2020, at 12:09, Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank" class="">poonamkaushik40@gmail.com</a>> wrote:</div>
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<div dir="ltr" class="">Dear Experts,
<div class="">I just want to is I am asking something wrong? Is this issue is not answerable or I did something wrong ?.</div>
<div class="">I'll very thankful for any response.</div>
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<div class="">warm regards.</div>
<div class="">Poonam Sharma</div>
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<div dir="ltr" class="">Poonam Sharma
<div class="">Research Scholar </div>
<div class="">Department of Physics</div>
<div class="">Indian Institute of <span class="">Technology Bombay</span></div>
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<div class="">Mumbai - 400076<br class="">
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<div dir="ltr" class="gmail_attr">On Mon, Sep 7, 2020 at 2:01 AM Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank" class="">poonamkaushik40@gmail.com</a>> wrote:<br class="">
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<div dir="ltr" class="">Dear All,<br class="">
I am new here.
<div class="">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?<br class="">
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Thanks and regards,<br class="">
Poonam Sharma<br clear="all" class="">
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<div dir="ltr" class="">Poonam Sharma
<div class="">Research Scholar </div>
<div class="">Department of Physics</div>
<div class="">Indian Institute of <span class="">Technology Bombay</span></div>
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<div class="">Mumbai - 400076<br class="">
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