[Wannier] MLWFs convergence
Barak Hirshberg
barak.hirshberg at mail.huji.ac.il
Mon Feb 4 22:57:57 CET 2013
Hello all,
I am new to wannier90 so I apologize in advance if my questions are very
basic.
I tried getting MLWFs for some exotic phase of solid nitrogen containing 16
atoms in the unit cell.
I ran wannier90 using the usual steps (i.e scf, nscf, wannier90 -pp
seedname , pw2wan and wannier90 seedname) all steps ran without errors.
The convergence on the change in total spread is good (<1E-08) and the
individual spread for each one of the MLWFs is small (except for one MLWF
which had a spread of approx. 14 A^2).
My question is regarding the imaginary to real ratio I get when I set
wannier_plot to true.
Most of the ratios are small but my question is - how small should this
ratio be in order for me to trust my results? is there an agreed upon
number?
Below I attached parts of the output file from wannier90.
Thank you for your help,
Barak
Cycle: 5000
WF centre and spread 1 ( 7.567859, 13.209385, 5.184986 )
0.70140338
WF centre and spread 2 ( 11.864534, 2.278618, -2.460449 )
0.64166047
WF centre and spread 3 ( -0.133446, -0.555639, 2.986801 )
0.64033660
WF centre and spread 4 ( 4.359931, 0.672690, 0.551732 )
0.48062667
WF centre and spread 5 ( 18.638641, 10.012513, 0.497543 )
0.68097292
WF centre and spread 6 ( 9.463656, 2.478899, -3.337370 )
0.65827224
WF centre and spread 7 ( 7.069144, 0.683143, -6.104408 )
0.84429167
WF centre and spread 8 ( 2.252814, 2.506412, 3.510224 )
0.73001676
WF centre and spread 9 ( 5.976707, 4.380667, -6.469549 )
0.67172371
WF centre and spread 10 ( -2.520576, 3.825357, 0.326976 )
0.84716836
WF centre and spread 11 ( 10.829435, 3.771247, 0.414827 )
1.14764352
WF centre and spread 12 ( 3.897967, -2.232030, -0.882095 )
0.71313911
WF centre and spread 13 ( 13.669932, 5.960805, -3.614440 )
0.47155481
WF centre and spread 14 ( 9.015682, 2.873530, 1.830847 )
14.30450649
WF centre and spread 15 ( 5.122279, 14.873538, 2.950773 )
0.55353800
WF centre and spread 16 ( 9.250352, 0.595709, 0.211942 )
0.66645348
WF centre and spread 17 ( 3.761323, 1.935894, 4.509434 )
0.81316895
WF centre and spread 18 ( 3.232515, -0.893450, 3.738266 )
0.57510801
WF centre and spread 19 ( 10.961178, 2.661322, -3.719865 )
1.17870421
WF centre and spread 20 ( 5.492873, 1.927944, 3.718886 )
0.71123808
WF centre and spread 21 ( 7.507156, 3.949742, -6.449655 )
1.11159974
WF centre and spread 22 ( 11.261905, 3.519431, 0.308644 )
0.47013618
WF centre and spread 23 ( 10.308404, 3.737657, -0.112274 )
0.58726397
WF centre and spread 24 ( 8.052747, 12.472645, -4.224751 )
0.70633150
WF centre and spread 25 ( 2.277564, 2.051127, 3.292008 )
0.73620715
WF centre and spread 26 ( 3.933376, 1.845007, 3.987369 )
1.15147471
WF centre and spread 27 ( 8.408614, 3.836919, -0.031494 )
0.59602638
WF centre and spread 28 ( 8.502460, 2.619604, -3.561032 )
0.57692434
WF centre and spread 29 ( 1.213978, -0.966982, 4.068486 )
0.46384431
WF centre and spread 30 ( 0.812985, 2.795220, 2.323947 )
0.78481396
WF centre and spread 31 ( 9.362818, 4.213889, -0.596837 )
0.71086794
WF centre and spread 32 ( 2.256623, -0.752927, 3.666298 )
0.65795028
WF centre and spread 33 ( 3.268599, 0.602871, 0.897235 )
0.64943437
WF centre and spread 34 ( 2.312072, 0.587473, 0.733080 )
0.57851643
WF centre and spread 35 ( 3.174186, 0.327877, 0.513949 )
0.71845087
WF centre and spread 36 ( 1.230894, 2.388472, 3.060560 )
0.54428639
WF centre and spread 37 ( 12.406710, 3.326484, 0.409441 )
0.69200745
WF centre and spread 38 ( 4.166060, 11.806127, 3.336140 )
0.65540410
WF centre and spread 39 ( -1.004998, 3.438282, 5.602983 )
0.70211214
WF centre and spread 40 ( 2.601769, 3.735709, -0.042780 )
0.57592436
Sum of centres and spreads (241.826723,136.501179, 21.026376 )
41.70110400
10000 -0.201E-08 0.0000966104 41.7011040049 887.91 <--
CONV
O_D= 13.6361991 O_OD= 4.3130872 O_TOT= 41.7011040 <--
SPRD
Delta: O_D= -0.1586503E-07 O_OD= 0.1385583E-07 O_TOT= -0.2009195E-08 <--
DLTA
*---------------------------------------------------------------------------*
| PLOTTING
|
*---------------------------------------------------------------------------*
Wannier Function Num: 1 Maximum Im/Re Ratio = 0.737655
Wannier Function Num: 2 Maximum Im/Re Ratio = 0.002504
Wannier Function Num: 3 Maximum Im/Re Ratio = 0.144278
Wannier Function Num: 4 Maximum Im/Re Ratio = 0.006826
Wannier Function Num: 5 Maximum Im/Re Ratio = 0.005917
Wannier Function Num: 6 Maximum Im/Re Ratio = 0.004897
Wannier Function Num: 7 Maximum Im/Re Ratio = 0.018413
Wannier Function Num: 8 Maximum Im/Re Ratio = 0.024555
Wannier Function Num: 9 Maximum Im/Re Ratio = 0.015222
Wannier Function Num: 10 Maximum Im/Re Ratio = 0.242072
Wannier Function Num: 11 Maximum Im/Re Ratio = 0.003346
Wannier Function Num: 12 Maximum Im/Re Ratio = 0.019909
Wannier Function Num: 13 Maximum Im/Re Ratio = 0.001985
Wannier Function Num: 14 Maximum Im/Re Ratio = 0.306586
Wannier Function Num: 15 Maximum Im/Re Ratio = 0.000646
Wannier Function Num: 16 Maximum Im/Re Ratio = 0.002499
Wannier Function Num: 17 Maximum Im/Re Ratio = 0.013166
Wannier Function Num: 18 Maximum Im/Re Ratio = 0.000000
Wannier Function Num: 19 Maximum Im/Re Ratio = 0.004572
Wannier Function Num: 20 Maximum Im/Re Ratio = 0.004088
Wannier Function Num: 21 Maximum Im/Re Ratio = 0.022775
Wannier Function Num: 22 Maximum Im/Re Ratio = 0.000948
Wannier Function Num: 23 Maximum Im/Re Ratio = 0.002689
Wannier Function Num: 24 Maximum Im/Re Ratio = 0.632958
Wannier Function Num: 25 Maximum Im/Re Ratio = 0.022515
Wannier Function Num: 26 Maximum Im/Re Ratio = 0.046124
Wannier Function Num: 27 Maximum Im/Re Ratio = 0.005474
Wannier Function Num: 28 Maximum Im/Re Ratio = 0.005333
Wannier Function Num: 29 Maximum Im/Re Ratio = 0.000938
Wannier Function Num: 30 Maximum Im/Re Ratio = 0.009628
Wannier Function Num: 31 Maximum Im/Re Ratio = 0.001206
Wannier Function Num: 32 Maximum Im/Re Ratio = 0.001497
Wannier Function Num: 33 Maximum Im/Re Ratio = 0.004265
Wannier Function Num: 34 Maximum Im/Re Ratio = 0.000949
Wannier Function Num: 35 Maximum Im/Re Ratio = 0.002490
Wannier Function Num: 36 Maximum Im/Re Ratio = 0.041489
Wannier Function Num: 37 Maximum Im/Re Ratio = 0.004751
Wannier Function Num: 38 Maximum Im/Re Ratio = 0.000714
Wannier Function Num: 39 Maximum Im/Re Ratio = 0.075279
Wannier Function Num: 40 Maximum Im/Re Ratio = 0.029666
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