<div dir="ltr">Dear Expert,<div>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.</div><div><br></div><div>Warm regards,</div><div>Poonam Sharma.</div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">-------------------------------------------------------------------------------------------------<br></div><div dir="ltr">Poonam Sharma<div>Research Scholar </div><div>Department of Physics</div><div>Indian Institute of <span>Technology Bombay</span></div><div><div>Mumbai - 400076<br></div>India.<br></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Sep 11, 2020 at 2:11 PM Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com">poonamkaushik40@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Expert,<div>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.</div><div><br></div><div>Warm regards,</div><div>Poonam Sharma<br clear="all"><div><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">-------------------------------------------------------------------------------------------------<br></div><div dir="ltr">Poonam Sharma<div>Research Scholar </div><div>Department of Physics</div><div>Indian Institute of <span>Technology Bombay</span></div><div><div>Mumbai - 400076<br></div>India.<br></div><div><br></div></div></div></div></div></div></div></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Sep 11, 2020 at 2:02 PM Mostofi, Arash <<a href="mailto:a.mostofi@imperial.ac.uk" target="_blank">a.mostofi@imperial.ac.uk</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
Dear Poonam
<div>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>Best wishes,</div>
<div>Arash</div>
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<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px">
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<div>—</div>
<div>Professor Arash Mostofi — <a href="http://www.mostofigroup.org" target="_blank">
www.mostofigroup.org</a></div>
<div>Director, Thomas Young Centre @Imperial</div>
<div>Imperial College London</div>
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<div>On 11 Sep 2020, at 09:03, Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank">poonamkaushik40@gmail.com</a>> wrote:</div>
<br>
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<div dir="ltr">Dear Expert,
<div>Thank you so much for your response.</div>
<div>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>In <a href="http://hamilt.in/" target="_blank">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>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>I am attaching here <a href="http://scf.in/" target="_blank">scf.in</a>,scf.out,<a href="http://nscf.in/" target="_blank">nscf.in</a>,nscf.out,<a href="http://hamilt.in/" target="_blank">hamilt.in</a> and the corresponding five outputs (hamilt.out,
<a href="http://hamilt.am/" target="_blank">hamilt.am</a> ,<a href="http://system.am/" target="_blank">system.am</a>,original bands.dat,wannier bands.dat)</div>
<div><a href="https://drive.google.com/drive/u/0/folders/11CO-TnO1gkt_uWRnpRFzwgTTzxzlZ48w" target="_blank">https://drive.google.com/drive/u/0/folders/11CO-TnO1gkt_uWRnpRFzwgTTzxzlZ48w</a>.<br>
</div>
<div>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>Thanks and regards,</div>
<div>Poonam Sharma</div>
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<div dir="ltr">Poonam Sharma
<div>Research Scholar </div>
<div>Department of Physics</div>
<div>Indian Institute of <span>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" target="_blank">stepan.tsirkin@uzh.ch</a>> wrote:<br>
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<div>Dear Poonam,
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<div>Your question contains too few details, you basically state that smth is wrong, but not clear what. </div>
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<div>You need to explain more, what you do and what you get. Otherwise hardly anyone can guess.</div>
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<div>Regards,</div>
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<div>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">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">
<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">University
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">
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<span><span id="gmail-m_6905805464888855840gmail-m_-6441332116380309064cid:1747bce9106344cd8351"><wannierberri.png></span></span><br>
<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"><a href="https://wannier-berri.org/" target="_blank">https://wannier-berri.org</a></span></div>
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<div>On 10 Sep 2020, at 12:09, Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank">poonamkaushik40@gmail.com</a>> wrote:</div>
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<div dir="ltr">Dear Experts,
<div>I just want to is I am asking something wrong? Is this issue is not answerable or I did something wrong ?.</div>
<div>I'll very thankful for any response.</div>
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<div>warm regards.</div>
<div>Poonam Sharma</div>
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<div dir="ltr">Poonam Sharma
<div>Research Scholar </div>
<div>Department of Physics</div>
<div>Indian Institute of <span>Technology Bombay</span></div>
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<div>Mumbai - 400076<br>
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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">poonamkaushik40@gmail.com</a>> wrote:<br>
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<div dir="ltr">Dear All,<br>
I am new here.
<div>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>
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Thanks and regards,<br>
Poonam Sharma<br clear="all">
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<div dir="ltr">Poonam Sharma
<div>Research Scholar </div>
<div>Department of Physics</div>
<div>Indian Institute of <span>Technology Bombay</span></div>
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<div>Mumbai - 400076<br>
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India.<br>
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