<div dir="ltr">Dear Arash,<div><br></div><div>Thank you for your response. </div><div>I have tried several initial guesses and now I get good convergence on the spread (1 A^2 and less) for all 40 MLWFs.</div><div>However, the maximum Im/Re ratio is still similar to what I got previously. (see results below)</div>
<div>I was wondering if you have some advice on how to improve this ratio? Would using a denser k-grid be helpful?</div><div>Should I increase my ecutwfc? </div><div><br></div><div>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..)</div>
<div><br></div><div>Thank you again for answering my very basic questions.</div>
<div><br></div><div>Barak</div><div><br></div><div>____________________________</div><div><br></div><div><div> Final State</div><div> WF centre and spread 1 ( -2.569023, 0.644867, -0.100107 ) 0.45251536</div><div>
WF centre and spread 2 ( -1.486477, 0.440403, 0.168346 ) 0.64402381</div>
<div> WF centre and spread 3 ( -3.048456, 0.378654, -0.122575 ) 1.14255333</div><div> WF centre and spread 4 ( -0.534422, 0.581838, 0.028593 ) 0.57677559</div><div> WF centre and spread 5 ( -4.492827, 1.158239, -1.043528 ) 0.70919022</div>
<div> WF centre and spread 6 ( -3.532550, 0.742776, -0.548374 ) 0.58766708</div><div> WF centre and spread 7 ( -1.418104, 0.873635, -0.024045 ) 0.71402860</div><div> WF centre and spread 8 ( -1.441444, 0.490485, -0.310155 ) 0.68002955</div>
<div> WF centre and spread 9 ( -2.285484, -0.399393, -3.731327 ) 0.54667930</div><div> WF centre and spread 10 ( 0.247320, -0.736405, -2.253549 ) 0.81216245</div><div> WF centre and spread 11 ( -0.197519, -0.515099, -3.033429 ) 0.55434842</div>
<div> WF centre and spread 12 ( -0.524216, -0.168141, -3.868716 ) 0.63981439</div><div> WF centre and spread 13 ( -4.100941, -0.618594, 2.899069 ) 0.71635089</div><div> WF centre and spread 14 ( -2.326516, -0.641118, 2.277893 ) 0.81307041</div>
<div> WF centre and spread 15 ( -0.883865, -0.685486, 3.533116 ) 0.73113692</div><div> WF centre and spread 16 ( -0.851913, -1.147348, 3.331060 ) 0.73440009</div><div> WF centre and spread 17 ( 3.232525, 0.916311, 0.721760 ) 0.69679315</div>
<div> WF centre and spread 18 ( 6.254851, 0.797776, -0.637205 ) 0.70513909</div><div> WF centre and spread 19 ( 4.394716, 0.785610, 0.562636 ) 0.47891015</div><div> WF centre and spread 20 ( 4.790188, 0.496984, 0.483876 ) 1.11417634</div>
<div> WF centre and spread 21 ( 0.824277, -0.511198, -2.766208 ) 0.46445255</div><div> WF centre and spread 22 ( 1.886636, -0.544648, -3.248580 ) 0.66878224</div><div> WF centre and spread 23 ( 1.968522, -0.213019, -2.913186 ) 0.72339456</div>
<div> WF centre and spread 24 ( 1.965068, -0.677025, -2.788499 ) 0.63771742</div><div> WF centre and spread 25 ( -2.511676, -0.535107, 2.770006 ) 1.16342688</div><div> WF centre and spread 26 ( -4.006714, -1.072571, 3.029986 ) 0.66309170</div>
<div> WF centre and spread 27 ( -4.967071, -0.934258, 2.828672 ) 0.57695735</div><div> WF centre and spread 28 ( -4.049865, -0.947572, 2.562237 ) 0.65605546</div><div> WF centre and spread 29 ( 5.433117, 1.141925, -0.860434 ) 0.69987115</div>
<div> WF centre and spread 30 ( 5.318741, 0.855016, 0.058766 ) 0.59653164</div><div> WF centre and spread 31 ( 2.343587, 0.657031, 0.670116 ) 0.57788495</div><div> WF centre and spread 32 ( 3.262562, 0.665619, 0.316861 ) 0.66928716</div>
<div> WF centre and spread 33 ( 6.420104, 10.384046, 0.116003 ) 0.86756069</div><div> WF centre and spread 34 ( 13.512421, 7.658182, -1.030438 ) 0.71526427</div><div> WF centre and spread 35 ( 3.222608, -0.878029, 3.697845 ) 0.57667797</div>
<div> WF centre and spread 36 ( 5.090252, 0.655475, 0.931847 ) 0.84379196</div><div> WF centre and spread 37 ( 7.689943, 9.028615, -3.084478 ) 0.64125235</div><div> WF centre and spread 38 ( 2.890957, 0.899496, -6.064272 ) 0.66930839</div>
<div> WF centre and spread 39 ( 3.520372, 5.671793, 2.631666 ) 0.45895973</div><div> WF centre and spread 40 ( -2.794288, -4.098386, -2.708644 ) 1.15117600</div><div> Sum of centres and spreads ( 36.245395, 30.601379, -7.517394 ) 28.07120954</div>
</div><div><br></div><div><div> Wannier Function Num: 1 Maximum Im/Re Ratio = 0.028881</div><div> Wannier Function Num: 2 Maximum Im/Re Ratio = 0.001965</div><div> Wannier Function Num: 3 Maximum Im/Re Ratio = 0.001104</div>
<div> Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000506</div><div> Wannier Function Num: 5 Maximum Im/Re Ratio = 0.006402</div><div> Wannier Function Num: 6 Maximum Im/Re Ratio = 0.002556</div>
<div> Wannier Function Num: 7 Maximum Im/Re Ratio = 0.001814</div><div> Wannier Function Num: 8 Maximum Im/Re Ratio = 0.003038</div><div> Wannier Function Num: 9 Maximum Im/Re Ratio = 0.018246</div>
<div> Wannier Function Num: 10 Maximum Im/Re Ratio = 0.044236</div><div> Wannier Function Num: 11 Maximum Im/Re Ratio = 0.010289</div><div> Wannier Function Num: 12 Maximum Im/Re Ratio = 0.035488</div>
<div> Wannier Function Num: 13 Maximum Im/Re Ratio = 0.007110</div><div> Wannier Function Num: 14 Maximum Im/Re Ratio = 0.008226</div><div> Wannier Function Num: 15 Maximum Im/Re Ratio = 0.023429</div>
<div> Wannier Function Num: 16 Maximum Im/Re Ratio = 0.021357</div><div> Wannier Function Num: 17 Maximum Im/Re Ratio = 0.000995</div><div> Wannier Function Num: 18 Maximum Im/Re Ratio = 0.005712</div>
<div> Wannier Function Num: 19 Maximum Im/Re Ratio = 0.003256</div><div> Wannier Function Num: 20 Maximum Im/Re Ratio = 0.002103</div><div> Wannier Function Num: 21 Maximum Im/Re Ratio = 0.009841</div>
<div> Wannier Function Num: 22 Maximum Im/Re Ratio = 0.052406</div><div> Wannier Function Num: 23 Maximum Im/Re Ratio = 0.020228</div><div> Wannier Function Num: 24 Maximum Im/Re Ratio = 0.044602</div>
<div> Wannier Function Num: 25 Maximum Im/Re Ratio = 0.011048</div><div> Wannier Function Num: 26 Maximum Im/Re Ratio = 0.030242</div><div> Wannier Function Num: 27 Maximum Im/Re Ratio = 0.001397</div>
<div> Wannier Function Num: 28 Maximum Im/Re Ratio = 0.019344</div><div> Wannier Function Num: 29 Maximum Im/Re Ratio = 0.001303</div><div> Wannier Function Num: 30 Maximum Im/Re Ratio = 0.002092</div>
<div> Wannier Function Num: 31 Maximum Im/Re Ratio = 0.001234</div><div> Wannier Function Num: 32 Maximum Im/Re Ratio = 0.001839</div><div> Wannier Function Num: 33 Maximum Im/Re Ratio = 0.022842</div>
<div> Wannier Function Num: 34 Maximum Im/Re Ratio = 0.032049</div><div> Wannier Function Num: 35 Maximum Im/Re Ratio = 0.036329</div><div> Wannier Function Num: 36 Maximum Im/Re Ratio = 0.001437</div>
<div> Wannier Function Num: 37 Maximum Im/Re Ratio = 0.003444</div><div> Wannier Function Num: 38 Maximum Im/Re Ratio = 0.000813</div><div> Wannier Function Num: 39 Maximum Im/Re Ratio = 0.028603</div>
<div> Wannier Function Num: 40 Maximum Im/Re Ratio = 0.028500</div></div><div><br></div></div>