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<p style="margin-top:0;margin-bottom:0">Thanks Giovanni,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I have compared the bandstructure produced by Wannier90 with use_ws_distance = true, and use_ws_distance = false and seem to conclude in this case that it has little effect.</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">The Hamiltonian at 000 is the following 9x9 Matrix (apologies if it doesn't format well);</p>
<p style="margin-top:0;margin-bottom:0"></p>
<div> 1.54787 -0.0622846 -0.0622845 -0.426436 -0.0622842 -2.93994e-07 0 -0.0622843 2.93994e-07</div>
<div> -0.0622846 1.54787 0.0622846 -0.0622845 -0.426436 1.46997e-07 7.34986e-08 0.0622845 -7.34986e-08</div>
<div> -0.0622845 0.0622846 1.54787 -0.0622846 0.0622845 2.20496e-07 0 -0.426436 7.34986e-08</div>
<div> -0.426436 -0.0622845 -0.0622846 1.54787 -0.0622845 -2.20496e-07 0 -0.0622843 1.46997e-07</div>
<div> -0.0622842 -0.426436 0.0622845 -0.0622845 1.54787 2.93994e-07 7.34986e-08 0.0622844 -7.34986e-08</div>
<div>-2.93994e-07 1.46997e-07 2.20496e-07 -2.20496e-07 2.93994e-07 1.00461 0 2.93994e-07 0</div>
<div> 0 7.34986e-08 0 0 7.34986e-08 0 1.00461 0 0</div>
<div> -0.0622843 0.0622845 -0.426436 -0.0622843 0.0622844 2.93994e-07 0 1.54787 1.46997e-07</div>
<div> 2.93994e-07 -7.34986e-08 7.34986e-08 1.46997e-07 -7.34986e-08 0 0 1.46997e-07 1.00461</div>
<div><br>
</div>
if it's relevant, here is the Wannier90 output;
<p></p>
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</p>
<p style="margin-top:0;margin-bottom:0"></p>
<div> Final State</div>
<div> WF centre and spread 1 ( 0.000985, 0.685469, -0.000344 ) 1.10271947</div>
<div> WF centre and spread 2 ( 0.000151, 0.000345, 0.685467 ) 1.10267618</div>
<div> WF centre and spread 3 ( -0.685461, 0.000990, 0.000152 ) 1.10266654</div>
<div> WF centre and spread 4 ( -0.000992, -0.685461, 0.000345 ) 1.10264952</div>
<div> WF centre and spread 5 ( -0.000155, -0.000348, -0.685468 ) 1.10269372</div>
<div> WF centre and spread 6 ( 0.000001, 0.000000, 0.000000 ) 0.41116932</div>
<div> WF centre and spread 7 ( 0.000001, 0.000001, 0.000000 ) 0.41116778</div>
<div> WF centre and spread 8 ( 0.685471, -0.000997, -0.000152 ) 1.10270517</div>
<div> WF centre and spread 9 ( 0.000000, 0.000002, 0.000000 ) 0.41116957</div>
<div> Sum of centres and spreads ( 0.000000, 0.000001, 0.000000 ) 7.84961726</div>
<div><br>
</div>
<div> Spreads (Ang^2) Omega I = 5.946718268</div>
<div> ================ Omega D = 0.014524748</div>
<div> Omega OD = 1.888374247</div>
<div> Final Spread (Ang^2) Omega Total = 7.849617263</div>
<div><br>
</div>
<div>
<div> Translated centres</div>
<div> translation centre in fractional coordinate: 0.000000 0.000000 0.000000</div>
<div> WF centre 1 ( 0.000985, 0.685469, -0.000344 )</div>
<div> WF centre 2 ( 0.000151, 0.000345, 0.685467 )</div>
<div> WF centre 3 ( -0.685461, 0.000990, 0.000152 )</div>
<div> WF centre 4 ( -0.000992, -0.685461, 0.000345 )</div>
<div> WF centre 5 ( -0.000155, -0.000348, -0.685468 )</div>
<div> WF centre 6 ( 0.000001, 0.000000, 0.000000 )</div>
<div> WF centre 7 ( 0.000001, 0.000001, 0.000000 )</div>
<div> WF centre 8 ( 0.685471, -0.000997, -0.000152 )</div>
<div> WF centre 9 ( 0.000000, 0.000002, 0.000000 )</div>
<div><br>
</div>
Forgive my naive question, but would it be expected that the Wannier functions have the same centre?</div>
<div><br>
</div>
<div>Many thanks,</div>
<div><br>
</div>
<div>Alex</div>
<p></p>
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<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Giovanni Pizzi <giovanni.pizzi@epfl.ch><br>
<b>Sent:</b> 30 April 2018 11:15:44<br>
<b>To:</b> Alex.Durie<br>
<b>Cc:</b> wannier@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [Wannier] Extracting the tight-binding elements from Wannier90</font>
<div> </div>
</div>
<div class="" style="word-wrap:break-word">Dear Alex,
<div class=""><br class="">
</div>
<div class="">Maybe this reply answers only partially to your questions, but anyway:</div>
<div class=""><br class="">
</div>
<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>
<div class=""><br class="">
</div>
<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>
<div class="">
<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>
<div class=""><br class="">
</div>
<div class="">Giovanni</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
<div class="">
<div style="color:rgb(0,0,0); font-family:Helvetica; font-size:12px; font-style: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">
-- <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>
</div>
<br class="">
<div>
<blockquote type="cite" class="">
<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>
<br class="x_Apple-interchange-newline">
<div class="">
<div id="x_divtagdefaultwrapper" dir="ltr" class="" style="font-style:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; font-size:12pt; font-family:Calibri,Helvetica,sans-serif">
<div class="" style="margin-top:0px; margin-bottom:0px">Dear all,</div>
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
</div>
<div class="" style="margin-top:0px; margin-bottom:0px">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>
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
</div>
<div class="" style="margin-top:0px; margin-bottom:0px">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>
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
</div>
<p class="" style="margin-top:0px; margin-bottom:0px"></p>
<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>
<div class=""><br class="">
</div>
as I was hoping to use up to second nearest neighbour interactions, and wanted to check the bandstructure was sufficiently accurate.
<p class="" style="margin-top:0px; margin-bottom:0px"></p>
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
</div>
<div class="" style="margin-top:0px; margin-bottom:0px">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>
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
</div>
<div class="" style="margin-top:0px; margin-bottom:0px">I assumed these were the lines of seedname_hr.dat that were relevant;</div>
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
</div>
<p class="" style="margin-top:0px; margin-bottom:0px"></p>
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0 0 2 n m real imag<br class="">
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0 0 -2 n m real imag<br class="">
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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 class="" style="font-family:Helvetica; font-size:12px; font-style:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; float:none; display:inline!important">Wannier
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<a href="mailto:Wannier@lists.quantum-espresso.org" class="" style="font-family:Helvetica; font-size:12px; font-style: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">Wannier@lists.quantum-espresso.org</a><br class="" style="font-family:Helvetica; font-size:12px; font-style:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px">
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