[Wannier] MLWFs convergence
Arash Mostofi
a.mostofi at imperial.ac.uk
Mon Feb 11 10:52:52 CET 2013
Dear Barak,
Increasing the kinetic energy cutoff of your plane wave basis will give
you more accurate description of the ground state of your system, but
there is nothing particular about the MLWF localization that requires
use of a cutoff higher what you would usually consider to be sufficient
for the ground state calculation.
The sampling density of the Brillouin zone can have an impact because it
determines the accuracy of the finite-difference representation of the
gradient operator in reciprocal space.
If your system has structural symmetry, then you would expect the
resulting MLWFs to also have some related symmetries, which would be
reflected in the distribution of MLWF centres and spreads.
Best wishes,
Arash
--
Dr Arash A Mostofi
Departments of Materials and Physics
Deputy Director, CDT on Theory and Simulation of Materials
Imperial College London, London SW7 2AZ, UK
+44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi
On 09/02/2013 08:24, Barak Hirshberg wrote:
> 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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