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Dear Alex,
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<div class="">Maybe this reply answers only partially to your questions, but anyway:</div>
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<div class="">- to get the same interpolation, you should also use the content of the seedname_wsvec.dat file, see se. 8.21 of the user guide
<a href="http://wannier.org/doc/user_guide.pdf" class="">http://wannier.org/doc/user_guide.pdf</a> as well as Sec. 9 “Some notes on the interpolation”</div>
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<div class="">Anyway, the difference if you discard these elements should be small (the same as running with use_ws_distance=false or true).</div>
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<div class="">For the non-diagonal elements at R=000: these would be hoping between different Wannier functions (that you project initially with different symmetry). The first option that comes to my mind: are the Wannier functions all at the same center? If
not, this might be one cause for a non-zero element. Also, how big are these non-zero elements?</div>
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<div class="">Giovanni</div>
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-- <br class="">
Giovanni Pizzi<br class="">
Theory and Simulation of Materials and MARVEL, EPFL<br class="">
<a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a><br class="">
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</div>
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<div class="">On 29 Apr 2018, at 23:09, Alex.Durie <<a href="mailto:alex.durie@open.ac.uk" class="">alex.durie@open.ac.uk</a>> wrote:</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear all,</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Forgive the nature of this question, as I know there has been much previous discussion. I am new to Wannier90 and wish to extract the tight-binding parameters to use within my existing C++ code. I am
attempting to compare against results that I have obtained using potentials within 'The Handbook of the Bandstructure of Elemental Solids' by D. Papaconstantopoulos.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">I thought a good place to start would be bcc Fe spin up. To that end, I have started with input files from example08 with the following additions;</div>
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<div class="">write_hr = true</div>
<div class="">use_ws_distance = true</div>
<div class="">bands_plot_mode = cut</div>
<div class="">dist_cutoff = 5</div>
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as I was hoping to use up to second nearest neighbour interactions, and wanted to check the bandstructure was sufficiently accurate.
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">I have attempted to use the relevant data within seedname_hr.dat to reconstruct the bandstructure in my C++ code to make sure I was building the Hamiltonians correctly and seem to be running into difficulty.</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">I assumed these were the lines of seedname_hr.dat that were relevant;</div>
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but using these values does not yield the same bandstructure as that in iron_up_band.gnu.</div>
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Is there some form of reordering required that I have not considered?</div>
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Also, at R = 0,0,0 I am getting non-zero off-diagonal elements. Is that an error in output?</div>
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Also, I would have expected dist_cutoff = 2.942225 to be suitable to calculate the bandstructure up to second nearest-neighbour, but found that I needed dist_cutoff = 5 to observe non-zero second nearest-neighbour terms in iron_up.wout, under
<div class=""> "Maximum absolute value of Real-space Hamiltonian at each lattice point"</div>
<div class="">unless I am misinterpreting the information?</div>
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Thanks in advance to anyone who can put me on the right track.</div>
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Alex Durie</div>
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PhD student</div>
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The Open University</div>
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United Kingdom</div>
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<span style="font-family: Helvetica; font-size: 12px; 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; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">_______________________________________________</span><br style="font-family: Helvetica; font-size: 12px; 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; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px; 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; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Wannier
mailing list</span><br style="font-family: Helvetica; font-size: 12px; 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; -webkit-text-stroke-width: 0px;" class="">
<a href="mailto:Wannier@lists.quantum-espresso.org" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">Wannier@lists.quantum-espresso.org</a><br style="font-family: Helvetica; font-size: 12px; 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; -webkit-text-stroke-width: 0px;" class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a></div>
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