[Wannier] Inconsistency in seedname_r.dat and seedname.wout

[Chong Wang]

Hi,


I notice that seedname_r.dat produced by Wannier90 2.1.0 seems to be inconsistent with seedname.wout.


For example, in one calculation, I get:


  WF centre and spread    1  ( -0.000000,  1.829682,  7.132059 )     1.94972060
  WF centre and spread    2  (  0.000000,  1.879503,  7.132054 )     2.15240925
  WF centre and spread    3  ( -0.000000,  1.796575,  7.132054 )     2.15077501
  WF centre and spread    4  ( -0.000000,  1.988540,  7.132058 )     2.07926155
  WF centre and spread    5  (  0.000000,  1.698986,  7.132058 )     2.09870481
  WF centre and spread    6  ( -0.000000, -0.015018,  5.461046 )     1.82823341
  WF centre and spread    7  (  0.000000, -0.026356,  5.623278 )     1.77493050
  WF centre and spread    8  ( -0.000000,  0.040588,  5.621861 )     1.77620874
  WF centre and spread    9  ( -0.000000, -0.015018,  8.803075 )     1.82822697
  WF centre and spread   10  (  0.000000, -0.026358,  8.640822 )     1.77493079
  WF centre and spread   11  ( -0.000000,  0.040590,  8.642238 )     1.77620887
  Sum of centres and spreads ( -0.000000,  9.191713, 78.452604 )    21.18961050

in seedname.wout. However, I get the following lines in seedname_r.dat:

    0    0    0    1    1   -0.000000    0.000000    1.784722    0.000000    2.435314   -0.000000
    0    0    0    2    2    0.000000    0.000000    1.830178   -0.000000    2.426941   -0.000000
    0    0    0    3    3   -0.000000   -0.000000    1.745147    0.000000    2.426974   -0.000000
...
    0    0    0    7    7    0.000000   -0.000000   -0.026103   -0.000000    3.080720    0.000000
...
    0    0    0    9    9   -0.000000   -0.000000   -0.014892    0.000000    1.152574   -0.000000
...

I assume that WF centres should be <n|r|n+(0,0,0)> but they are not. Am I missing anything?

Chong Wang
Institute for Advanced Study, Tsinghua Univeristy

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