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Dear all,
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<div class="">While I tried to follow example18 of Wannier90 v3.1 with QuantumEspresso v6.5, I found asymmetric value between AHC_x and AHC_y.</div>
<div class="">The result is following.</div>
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<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> * Anomalous Hall conductivity</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
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<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Interpolation grid: 25 25 25</span></div>
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<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Fermi energy (ev): 12.6438</span></div>
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<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> AHC (S/cm) x y z</span></div>
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ========== -0.0003 -0.0063 552.3105</span></div>
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</span></div>
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<div class="">Or if I increase grid, </div>
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<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> * Anomalous Hall conductivity</span></div>
<div style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Interpolation grid: 50 50 50</span></div>
<div style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Fermi energy (ev): 12.6438</span></div>
<div style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
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<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> AHC (S/cm) x y z</span></div>
<div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ========== -2.3241 0.0155 648.0428</span></div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class="">
</span></div>
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<div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">According to the solution_booklet, AHC_x and AHC_y in this case should be zero unless we turn on adaptive refinement grid. If we turn it on, they should agree at least its absolute
value.</span></div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">As you see, my result does not have such restriction on AHC_x and AHC_y.</span></div>
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<div class="">Is this because of numerical error? or something has changed since the example was written?</div>
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<div class="">Best regards,</div>
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</div>
<div class="">P.S. If I do the same calculation with Wannier90 v3.0 then the result looks like this.</div>
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</div>
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<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> * Anomalous Hall conductivity</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> Interpolation grid: 25 25 25</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> Fermi energy (ev): 12.6438</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> AHC (S/cm) x y z</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ========== -0.9038 -0.9338 497.5371</span></div>
</div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class="">
</span></div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class="">
</span></div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> * Anomalous Hall conductivity</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> Interpolation grid: 50 50 50</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> Fermi energy (ev): 12.6438</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> AHC (S/cm) x y z</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ========== -45.7805 -44.3405 1049.8894</span></div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class="">
</span></div>
</span></div>
<div class="">So the value itself changes depending on which version I use.</div>
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<div class="">============================================</div>
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<div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Minkyu Park</div>
<div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Research Institute of Basic Sciences, University of Ulsan,</div>
<div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea</div>
<div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><a href="mailto:minkyupark@ulsan.ac.kr" class="">minkyupark@ulsan.ac.kr</a></div>
<div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">+82-52-259-1473</div>
<div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">============================================</div>
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