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RMIT Classification: Trusted<br>
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It's harmless, it's just due to the number representation chosen in the source.</div>
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The number is expected to fit into a box of a certain size and because the number is too long, it shows an error. You can change the source code to add more digits or change to scientific representation if you want.</div>
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Cheers,</div>
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Jesse</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wannier <wannier-bounces@lists.quantum-espresso.org> on behalf of ¹Ú¹Î±Ô <minkyupark@ulsan.ac.kr><br>
<b>Sent:</b> Tuesday, 2 June 2020 11:35 AM<br>
<b>To:</b> wannier@lists.quantum-espresso.org <wannier@lists.quantum-espresso.org><br>
<b>Subject:</b> [Wannier] Stars in sum of centres</font>
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Dear all,</div>
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Sometimes I get many stars like <span class="" style="font-family:Menlo; font-size:11px">**********</span> instead of proper numbers at the end of one cycle. For example, this shows stars for x component of sum of WF centers.</div>
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<span class="" style="font-variant-ligatures:no-common-ligatures">    932    -0.443E-02     0.0413437937       56.1814104292     322.95  <-- CONV</span></div>
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<span class="" style="font-variant-ligatures:no-common-ligatures">        O_D=      0.1095380 O_OD=     18.2902512 O_TOT=     56.1814104 <-- SPRD</span></div>
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<span class="" style="font-variant-ligatures:no-common-ligatures"> Delta: O_D= -0.5844885E-03 O_OD= -0.3848247E-02 O_TOT= -0.4432735E-02 <-- DLTA</span></div>
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<span class="" style="font-variant-ligatures:no-common-ligatures"> ------------------------------------------------------------------------------</span></div>
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<span class="" style="font-variant-ligatures:no-common-ligatures"> Cycle:    933</span></div>
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<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread    1  (  0.696223,  0.849493,  0.908662 )     2.60410702</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread    2  ( -1.017761, -0.698930,  0.787730 )     2.51438807</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread    3  (  0.725892,  1.022499, -0.771473 )     2.47371297</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread    4  (  0.713776, -0.811980, -0.952140 )     2.53087063</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread    5  ( -0.784420,  1.172430,  0.677601 )     2.44904711</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread    6  (  0.858234, -0.680300,  0.942667 )     2.54277596</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread    7  ( -0.848806, -0.739795, -0.859130 )     2.58879564</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread    8  ( -1.058215,  0.842171, -0.643097 )     2.45912272</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread    9  ( -3.085604,  3.093711,  2.932369 )     0.17892875</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   10  ( -3.097536,  2.695010,  2.926902 )     0.22668902</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   11  ( -2.783850,  2.913714,  2.742156 )     0.28810594</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   12  ( -2.750748,  2.851986,  2.772285 )     0.48602375</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   13  ( -2.600476,  2.954609,  2.918744 )     0.22376447</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   14  ( -2.593848,  2.885906,  2.921410 )     0.27966121</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   15  ( -2.970695,  2.608754,  2.894405 )     0.23380864</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   16  ( -3.017619,  3.160143,  2.889790 )     0.36124701</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   17  ( -2.898053,  2.906183,  3.023567 )     0.54176252</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   18  ( -2.893191,  2.883562,  3.009086 )     0.83468542</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   19  ( -3.044938,  2.899403,  2.854526 )     0.72174199</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   20  ( -3.080687,  2.875656,  2.837223 )     0.81609476</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   21  ( -2.891559,  2.859660,  2.898501 )     0.83337183</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   22  ( -2.890312,  2.969734,  2.901658 )     1.09247576</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   23  ( -3.023994,  3.005343,  2.898394 )     0.46004384</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   24  ( -3.023670,  2.820576,  2.903258 )     0.73281808</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   25  ( -2.751946,  2.783139,  2.893841 )     0.71901021</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   26  ( -2.699221,  2.926482,  2.888871 )     0.84767403</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   27  ( -1.626366,  1.276886,  1.559303 )     0.34597024</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   28  ( -1.637527,  1.569357,  1.542350 )     0.25415220</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   29  ( -1.399352,  1.400812,  1.210353 )     0.45188112</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   30  ( -1.366600,  1.424347,  1.222467 )     0.44030629</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   31  ( -1.179627,  1.507850,  1.493928 )     0.37026066</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   32  ( -1.175600,  1.517807,  1.495363 )     0.33370326</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   33  ( -1.522159,  1.683188,  1.449406 )     0.33034049</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   34  ( -1.550321,  1.254940,  1.456019 )     0.41603101</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   35  ( -1.419345,  1.430012,  1.670279 )     0.66476205</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   36  ( -1.421689,  1.433753,  1.691205 )     0.55568089</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   37  ( -1.846958,  1.027139,  0.994257 )     2.08050029</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   38  ( -1.624184,  1.462821,  1.266277 )     0.54996922</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   39  ( -1.463163,  1.631082,  1.401476 )     1.16794423</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   40  ( -1.435623,  1.538211,  1.491870 )     0.89981753</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   41  ( -1.554663,  1.430016,  1.444682 )     0.79305458</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   42  ( -1.526374,  1.550986,  1.441998 )     0.69246286</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   43  ( -0.987972,  0.889271,  1.795633 )     2.21807134</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   44  ( -1.265615,  1.251178,  1.420941 )     0.48990303</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   45  ( -4.571269,  4.309879,  4.258812 )     0.25586354</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   46  ( -4.530621,  4.518924,  4.272259 )     0.23667173</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   47  ( -4.285316,  4.300602,  4.570966 )     0.48584209</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   48  ( -4.268687,  4.313747,  4.573110 )     0.44135450</span></div>
<div class=""><span class="" style="font-variant-ligatures:no-common-ligatures">
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   49  ( -4.080212,  4.410426,  4.287815 )     0.37972066</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   50  ( -4.068516,  4.415136,  4.296730 )     0.33512247</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   51  ( -4.410819,  4.375678,  4.311881 )     0.46163736</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   52  ( -4.444455,  4.091014,  4.299313 )     0.36055454</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   53  ( -4.331235,  4.313059,  4.094751 )     0.64243394</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   54  ( -4.316858,  4.319332,  4.077717 )     0.54031499</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   55  ( -4.543916,  4.310728,  4.483605 )     1.11319672</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   56  ( -4.526642,  4.324080,  4.439918 )     0.84961663</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   57  ( -4.024103,  4.695260,  4.714316 )     1.86621944</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   58  ( -4.336076,  4.452091,  4.427696 )     0.80953208</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   59  ( -4.353846,  4.355433,  4.327732 )     0.85608557</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   60  ( -4.426497,  4.451016,  4.333416 )     0.64535193</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   61  ( -3.811579,  3.873881,  3.936833 )     2.31177229</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  WF centre and spread   62  ( -4.159305,  4.146204,  4.353473 )     0.49032893</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">  Sum of centres and spreads (**********,156.305309,156.305950 )    56.17715804</span></div>
<div class=""><br class="">
</div>
</span></div>
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The final result looks fine.</div>
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<span class="" style="font-variant-ligatures:no-common-ligatures">         Spreads (Ang^2)       Omega I      =    37.781621188</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">        ================       Omega D      =     0.118353809</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">                               Omega OD     =    18.029629637</span></div>
<div class="" style="margin:0px; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo">
<span class="" style="font-variant-ligatures:no-common-ligatures">    Final Spread (Ang^2)       Omega Total  =    55.929604635</span></div>
<div class=""><span class="" style="font-variant-ligatures:no-common-ligatures"><br class="">
</span></div>
<div class=""><span class="" style="font-variant-ligatures:no-common-ligatures">While I can obtain many reasonable result (e.g., band structure compatible with DFT calculation) with this seemingly weird stars, </span><span class="" style="font-variant-ligatures:no-common-ligatures">I
 want to make it sure whether </span>it is harmless or it may cause any trouble.</div>
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<div class="">I am using Wannier90 v3.1 and I compiled Quantum ESPRESSO v6.5 using pw2wannier90.f90 provided by Wannier90 v3.1.</div>
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Best regards,</div>
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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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