[Wannier] MLWFs convergence

Barak Hirshberg barak.hirshberg at mail.huji.ac.il
Sat Feb 9 09:24:52 CET 2013


Dear Arash,

Thank you for your response.
I have tried several initial guesses and now I get good convergence on the
spread (1 A^2 and less) for all 40 MLWFs.
However, the maximum Im/Re ratio is still similar to what I got previously.
(see results below)
I was wondering if you have some advice on how to improve this ratio? Would
using a denser k-grid be helpful?
Should I increase my ecutwfc?

In addition, I was wondering how reliable are just the wannier centers in
this case? are they completely non- reliable or should I still be able to
use just them. (instead of trying to plot the whole MLWF..)

Thank you again for answering my very basic questions.

Barak

____________________________

 Final State
  WF centre and spread    1  ( -2.569023,  0.644867, -0.100107 )
0.45251536
  WF centre and spread    2  ( -1.486477,  0.440403,  0.168346 )
0.64402381
  WF centre and spread    3  ( -3.048456,  0.378654, -0.122575 )
1.14255333
  WF centre and spread    4  ( -0.534422,  0.581838,  0.028593 )
0.57677559
  WF centre and spread    5  ( -4.492827,  1.158239, -1.043528 )
0.70919022
  WF centre and spread    6  ( -3.532550,  0.742776, -0.548374 )
0.58766708
  WF centre and spread    7  ( -1.418104,  0.873635, -0.024045 )
0.71402860
  WF centre and spread    8  ( -1.441444,  0.490485, -0.310155 )
0.68002955
  WF centre and spread    9  ( -2.285484, -0.399393, -3.731327 )
0.54667930
  WF centre and spread   10  (  0.247320, -0.736405, -2.253549 )
0.81216245
  WF centre and spread   11  ( -0.197519, -0.515099, -3.033429 )
0.55434842
  WF centre and spread   12  ( -0.524216, -0.168141, -3.868716 )
0.63981439
  WF centre and spread   13  ( -4.100941, -0.618594,  2.899069 )
0.71635089
  WF centre and spread   14  ( -2.326516, -0.641118,  2.277893 )
0.81307041
  WF centre and spread   15  ( -0.883865, -0.685486,  3.533116 )
0.73113692
  WF centre and spread   16  ( -0.851913, -1.147348,  3.331060 )
0.73440009
  WF centre and spread   17  (  3.232525,  0.916311,  0.721760 )
0.69679315
  WF centre and spread   18  (  6.254851,  0.797776, -0.637205 )
0.70513909
  WF centre and spread   19  (  4.394716,  0.785610,  0.562636 )
0.47891015
  WF centre and spread   20  (  4.790188,  0.496984,  0.483876 )
1.11417634
  WF centre and spread   21  (  0.824277, -0.511198, -2.766208 )
0.46445255
  WF centre and spread   22  (  1.886636, -0.544648, -3.248580 )
0.66878224
  WF centre and spread   23  (  1.968522, -0.213019, -2.913186 )
0.72339456
  WF centre and spread   24  (  1.965068, -0.677025, -2.788499 )
0.63771742
  WF centre and spread   25  ( -2.511676, -0.535107,  2.770006 )
1.16342688
  WF centre and spread   26  ( -4.006714, -1.072571,  3.029986 )
0.66309170
  WF centre and spread   27  ( -4.967071, -0.934258,  2.828672 )
0.57695735
  WF centre and spread   28  ( -4.049865, -0.947572,  2.562237 )
0.65605546
  WF centre and spread   29  (  5.433117,  1.141925, -0.860434 )
0.69987115
  WF centre and spread   30  (  5.318741,  0.855016,  0.058766 )
0.59653164
  WF centre and spread   31  (  2.343587,  0.657031,  0.670116 )
0.57788495
  WF centre and spread   32  (  3.262562,  0.665619,  0.316861 )
0.66928716
  WF centre and spread   33  (  6.420104, 10.384046,  0.116003 )
0.86756069
  WF centre and spread   34  ( 13.512421,  7.658182, -1.030438 )
0.71526427
  WF centre and spread   35  (  3.222608, -0.878029,  3.697845 )
0.57667797
  WF centre and spread   36  (  5.090252,  0.655475,  0.931847 )
0.84379196
  WF centre and spread   37  (  7.689943,  9.028615, -3.084478 )
0.64125235
  WF centre and spread   38  (  2.890957,  0.899496, -6.064272 )
0.66930839
  WF centre and spread   39  (  3.520372,  5.671793,  2.631666 )
0.45895973
  WF centre and spread   40  ( -2.794288, -4.098386, -2.708644 )
1.15117600
  Sum of centres and spreads ( 36.245395, 30.601379, -7.517394 )
 28.07120954

      Wannier Function Num:    1       Maximum Im/Re Ratio =    0.028881
      Wannier Function Num:    2       Maximum Im/Re Ratio =    0.001965
      Wannier Function Num:    3       Maximum Im/Re Ratio =    0.001104
      Wannier Function Num:    4       Maximum Im/Re Ratio =    0.000506
      Wannier Function Num:    5       Maximum Im/Re Ratio =    0.006402
      Wannier Function Num:    6       Maximum Im/Re Ratio =    0.002556
      Wannier Function Num:    7       Maximum Im/Re Ratio =    0.001814
      Wannier Function Num:    8       Maximum Im/Re Ratio =    0.003038
      Wannier Function Num:    9       Maximum Im/Re Ratio =    0.018246
      Wannier Function Num:   10       Maximum Im/Re Ratio =    0.044236
      Wannier Function Num:   11       Maximum Im/Re Ratio =    0.010289
      Wannier Function Num:   12       Maximum Im/Re Ratio =    0.035488
      Wannier Function Num:   13       Maximum Im/Re Ratio =    0.007110
      Wannier Function Num:   14       Maximum Im/Re Ratio =    0.008226
      Wannier Function Num:   15       Maximum Im/Re Ratio =    0.023429
      Wannier Function Num:   16       Maximum Im/Re Ratio =    0.021357
      Wannier Function Num:   17       Maximum Im/Re Ratio =    0.000995
      Wannier Function Num:   18       Maximum Im/Re Ratio =    0.005712
      Wannier Function Num:   19       Maximum Im/Re Ratio =    0.003256
      Wannier Function Num:   20       Maximum Im/Re Ratio =    0.002103
      Wannier Function Num:   21       Maximum Im/Re Ratio =    0.009841
      Wannier Function Num:   22       Maximum Im/Re Ratio =    0.052406
      Wannier Function Num:   23       Maximum Im/Re Ratio =    0.020228
      Wannier Function Num:   24       Maximum Im/Re Ratio =    0.044602
      Wannier Function Num:   25       Maximum Im/Re Ratio =    0.011048
      Wannier Function Num:   26       Maximum Im/Re Ratio =    0.030242
      Wannier Function Num:   27       Maximum Im/Re Ratio =    0.001397
      Wannier Function Num:   28       Maximum Im/Re Ratio =    0.019344
      Wannier Function Num:   29       Maximum Im/Re Ratio =    0.001303
      Wannier Function Num:   30       Maximum Im/Re Ratio =    0.002092
      Wannier Function Num:   31       Maximum Im/Re Ratio =    0.001234
      Wannier Function Num:   32       Maximum Im/Re Ratio =    0.001839
      Wannier Function Num:   33       Maximum Im/Re Ratio =    0.022842
      Wannier Function Num:   34       Maximum Im/Re Ratio =    0.032049
      Wannier Function Num:   35       Maximum Im/Re Ratio =    0.036329
      Wannier Function Num:   36       Maximum Im/Re Ratio =    0.001437
      Wannier Function Num:   37       Maximum Im/Re Ratio =    0.003444
      Wannier Function Num:   38       Maximum Im/Re Ratio =    0.000813
      Wannier Function Num:   39       Maximum Im/Re Ratio =    0.028603
      Wannier Function Num:   40       Maximum Im/Re Ratio =    0.028500
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