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