[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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