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<p style="margin-top:0;margin-bottom:0">Dear all,</p>
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<p style="margin-top:0;margin-bottom:0">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.</p>
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<p style="margin-top:0;margin-bottom:0">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;</p>
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<div>write_hr = true</div>
<div>use_ws_distance = true</div>
<div>bands_plot_mode = cut</div>
<div>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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<p style="margin-top:0;margin-bottom:0">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.</p>
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<p style="margin-top:0;margin-bottom:0">I assumed these were the lines of seedname_hr.dat that were relevant;</p>
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1 -1 -1 n m </span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">real imag</span><br>
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0 2 0 n m </span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">real imag</span><br>
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0 -2 0 n m </span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">real imag</span><br>
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0 0 2 n m real imag<br>
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0 0 -2 n m real imag<br>
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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> "Maximum absolute value of Real-space Hamiltonian at each lattice point"</div>
<div>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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