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<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">Hi,</p>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">I notice that seedname_r.dat produced by Wannier90 2.1.0 seems to be inconsistent with seedname.wout.</p>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">For example, in one calculation, I get:</p>
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WF centre and spread 1 ( -0.000000, 1.829682, 7.132059 ) 1.94972060<br>
WF centre and spread 2 ( 0.000000, 1.879503, 7.132054 ) 2.15240925<br>
WF centre and spread 3 ( -0.000000, 1.796575, 7.132054 ) 2.15077501<br>
WF centre and spread 4 ( -0.000000, 1.988540, 7.132058 ) 2.07926155<br>
WF centre and spread 5 ( 0.000000, 1.698986, 7.132058 ) 2.09870481<br>
WF centre and spread 6 ( -0.000000, -0.015018, 5.461046 ) 1.82823341<br>
WF centre and spread 7 ( 0.000000, -0.026356, 5.623278 ) 1.77493050<br>
WF centre and spread 8 ( -0.000000, 0.040588, 5.621861 ) 1.77620874<br>
WF centre and spread 9 ( -0.000000, -0.015018, 8.803075 ) 1.82822697<br>
WF centre and spread 10 ( 0.000000, -0.026358, 8.640822 ) 1.77493079<br>
WF centre and spread 11 ( -0.000000, 0.040590, 8.642238 ) 1.77620887<br>
Sum of centres and spreads ( -0.000000, 9.191713, 78.452604 ) 21.18961050</div>
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in seedname.wout. However, I get the following lines in seedname_r.dat:</div>
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0 0 0 1 1 -0.000000 0.000000 1.784722 0.000000 2.435314 -0.000000<br>
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<div> 0 0 0 2 2 0.000000 0.000000 1.830178 -0.000000 2.426941 -0.000000<br>
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<div> 0 0 0 3 3 -0.000000 -0.000000 1.745147 0.000000 2.426974 -0.000000</div>
<div>...</div>
0 0 0 7 7 0.000000 -0.000000 -0.026103 -0.000000 3.080720 0.000000<br>
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...</div>
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0 0 0 9 9 -0.000000 -0.000000 -0.014892 0.000000 1.152574 -0.000000<br>
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...</div>
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I assume that WF centres should be <n|r|n+(0,0,0)> but they are not. Am I missing anything?</div>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
Chong Wang</div>
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Institute for Advanced Study, Tsinghua Univeristy</div>
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