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Dear Stepan,
<div class=""><br class="">
</div>
<div class="">Thank you for the comment and suggestion.</div>
<div class="">I’ll have a look.</div>
<div class=""><br class="">
</div>
<div class="">Best,</div>
<div class="">
<div class="">
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<div>============================================</div>
<div>Minkyu Park</div>
<div>Research Institute of Basic Sciences, University of Ulsan,</div>
<div>93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea</div>
<div><a href="mailto:minkyupark@ulsan.ac.kr" class="">minkyupark@ulsan.ac.kr</a></div>
<div class="">+82-52-259-1473</div>
<div class="">============================================</div>
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<div><br class="">
<blockquote type="cite" class="">
<div class="">On 8 Jun 2020, at 1:17 AM, Stepan Tsirkin <<a href="mailto:stepan.tsirkin@uzh.ch" class="">stepan.tsirkin@uzh.ch</a>> wrote:</div>
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<span style="caret-color: rgb(0, 0, 0);" class="">Dear Minkyu,</span>
<div class=""><font class=""><span style="caret-color: rgb(0, 0, 0);" class=""><br class="">
</span></font></div>
<div class=""><font class=""><span style="caret-color: rgb(0, 0, 0);" class="">In general, the MLWFs often happen to slightly break the symmetry. (Unless symmetry-adapted WFs are used. However SAWFs are not implemented with disentanglement so far) So, for the
example of Fe, it is normal that a small x and y component appears. </span></font></div>
<div class=""><font class=""><span style="caret-color: rgb(0, 0, 0);" class=""><br class="">
</span></font></div>
<div class=""><font class="">Regarding v3.0, I am not sure what’s happening. There were some changes between versions, to improve performance, but those should not affect the physical results. Probably for a denser grid it will give a similar result as the
v3.1 . 50x50x50 is actually a coarse grid for ahc, and ahc may strongly depend on the fermi level (use fermi scan), especially for coarse grids the calculation yields huge unphysical peaks. </font></div>
<div class=""><font class=""><br class="">
</font></div>
<div class=""><font class="">Symmetries are explicitly accounted in the wannier-berri package (see on github): </font>It also has more improvements over postw90.x , which make the calculations of AHC (and other quantities) much faster and more accurate. I
advise you to try it.</div>
<div class=""><br class="">
</div>
<div class="">Best regards,</div>
<div class="">Stepan.</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">
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------------------------------------</div>
<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; -webkit-text-stroke-width: 0px; text-decoration: none; caret-color: rgb(0, 0, 0); float: none; display: inline !important;" class="">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; -webkit-text-stroke-width: 0px; text-decoration: none; caret-color: rgb(0, 0, 0);" class="">
<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; -webkit-text-stroke-width: 0px; text-decoration: none; caret-color: rgb(0, 0, 0); float: none; display: inline !important;" class="">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; -webkit-text-stroke-width: 0px; text-decoration: none; caret-color: rgb(0, 0, 0);" class="">
<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; -webkit-text-stroke-width: 0px; text-decoration: none; caret-color: rgb(0, 0, 0); float: none; display: inline !important;" class=""><a href="mailto:stepan.tsirkin@uzh.ch" class="">stepan.tsirkin@uzh.ch</a></span><br class="Apple-interchange-newline">
<span class=""><span id="cid:B8278E93-B140-4764-8D01-D66183C3E242@ggaweb.ch"><wannierberri.png></span></span><br class="Apple-interchange-newline">
<span style="caret-color: rgb(0, 0, 0); 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; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class=""><a href="https://github.com/stepan-tsirkin/wannier-berri" class="">https://github.com/stepan-tsirkin/wannier-berri</a></span>
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<div class=""><br class="">
<blockquote type="cite" class="">
<div class="">On 7 Jun 2020, at 17:52, 박민규 <<a href="mailto:minkyupark@ulsan.ac.kr" class="">minkyupark@ulsan.ac.kr</a>> wrote:</div>
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Dear all,
<div class=""><br class="">
</div>
<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>
<div class=""><br class="">
</div>
<div class="">
<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: 25 25 25</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="">
</div>
<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>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class="">
</span></div>
</div>
</div>
<div class="">Or if I increase grid, </div>
<div class=""><br class="">
</div>
<div class="">
<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="">
</div>
<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>
</div>
</div>
<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>
<div class=""><br class="">
</div>
<div class="">Is this because of numerical error? or something has changed since the example was written?</div>
<div class=""><br class="">
</div>
<div class="">Best regards,</div>
<div class=""><br class="">
</div>
<div class="">P.S. If I do the same calculation with Wannier90 v3.0 then the result looks like this.</div>
<div class=""><br class="">
</div>
<div 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: 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>
<div class=""><br class="">
</div>
<div class="">============================================</div>
<div class="">
<div style="caret-color: rgb(0, 0, 0);" class="">Minkyu Park</div>
<div style="caret-color: rgb(0, 0, 0);" class="">Research Institute of Basic Sciences, University of Ulsan,</div>
<div style="caret-color: rgb(0, 0, 0);" class="">93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea</div>
<div style="caret-color: rgb(0, 0, 0);" class=""><a href="mailto:minkyupark@ulsan.ac.kr" class="">minkyupark@ulsan.ac.kr</a></div>
<div style="caret-color: rgb(0, 0, 0);" class="">+82-52-259-1473</div>
<div style="caret-color: rgb(0, 0, 0);" class="">============================================</div>
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