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Dear Kenan,
<div class="">A couple of preliminary comments</div>
<div class="">1. In my experience, if the disentanglement does not converge in a few iterations (let’s say < ~100/200, but it depends on the thresholds and on the # of WFs), most probably the final Wannierisation will not be good and you need to play more with
# of WFs and the windows.</div>
<div class="">2. Indeed the spreads are quite large. Did you try to print the Im/Re ratio? (Printed by asking to plot the WF in real space). Also, you might want to give a look to the WFs in real space)</div>
<div class="">3. Could you double check that the band plot you get has been regenerated by the code and you are not looking at some old file? I’m saying this because at the end the code has stopped/crashed (maybe delete the interpolated band structure and run
Wannier90 again to double check)</div>
<div class=""><br class="">
</div>
<div class="">Best,</div>
<div class="">Giovanni</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">
<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;">
-- <br class="">
Giovanni Pizzi<br class="">
Theory and Simulation of Materials and MARVEL, EPFL<br class="">
<a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a><br class="">
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</div>
</div>
<div><br class="">
<blockquote type="cite" class="">
<div class="">On 14 Feb 2019, at 17:08, Kenan Song <<a href="mailto:kenan.song@kaust.edu.sa" class="">kenan.song@kaust.edu.sa</a>> wrote:</div>
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<div dir="ltr" class="">Dear All,
<div class=""><br class="">
</div>
<div class="">I am a new user in Wannier90 code.</div>
<div class=""><br class="">
</div>
<div class="">I am currently using Wannier90 (version 2.1.0) to compute the Hamiltonian matrix based on maximally localised wannier basis. I overlap the band structure calculated by wannier90 code with that calculated by VASP code (version 5.4.1). They match
well according to me.</div>
<div class=""><br class="">
</div>
<div class="">However, I also check 'wannier90.wout' file and find the spread of the wannier function is very large (maximum value reaches 104.34329562) while the lattice constant is just 2.5 Angstroms. I am not sure whether the hamiltonian I obtained is really
reliable or not. I have been trying to modify the frozen energy window and number of disentanglement iteration many times but the spread of the wannier function is till very large.</div>
<div class=""><br class="">
</div>
<div class="">I paste my '<a href="http://wannier90.win" class="">wannier90.win</a>' and 'wannier90.wout' files below. Would anyone please provide any suggestion on how to modify the input parameter so as to reduce the spread of the wannier function? Thank
you very much in advance.</div>
<div class=""><br class="">
</div>
<div class="">Kind regards,</div>
<div class=""><br class="">
</div>
<div class="">Kenan Song</div>
<div class=""><br class="">
</div>
<div class="">----------------------<a href="http://wannier90.win" class="">wannier90.win</a> file-------------------</div>
<div class="">
<div class="">num_wann = 70 </div>
<div class="">num_bands = 96</div>
<div class="">dis_num_iter = 2500</div>
<div class="">num_iter = 0</div>
<div class="">guiding_centres = .true.</div>
<div class="">dis_froz_min = -1.0</div>
<div class="">dis_froz_max = 1.0</div>
<div class="">spinors = .true.</div>
<div class="">write_hr = true</div>
<div class="">write_tb = true</div>
<div class="">begin projections</div>
<div class="">C : s; px; py; pz</div>
<div class="">Co : s; px; py; pz; dz2; dxz; dyz; dxy; dx2-y2</div>
<div class="">end projections</div>
<div class="">begin unit_cell_cart</div>
<div class=""> 2.5070000 0.0000000 0.0000000</div>
<div class=""> -1.2535000 2.1711257 0.0000000</div>
<div class=""> 0.0000000 0.0000000 32.0190010</div>
<div class="">end unit_cell_cart</div>
<div class="">begin atoms_cart</div>
<div class="">C 1.2535000 0.7237086 8.1691010</div>
<div class="">C 0.0000000 0.0000000 8.1691010</div>
<div class="">Co 1.2535000 0.7237086 2.2983135</div>
<div class="">Co -0.0000000 1.4474171 4.2147650</div>
<div class="">Co 1.2535000 0.7237086 6.1691010</div>
<div class="">end atoms_cart</div>
<div class="">bands_plot = .true.</div>
<div class="">bands_num_points = 200</div>
<div class="">begin kpoint_path</div>
<div class="">K6 -0.3333333333 0.6666666667 0.0000000000 K1 0.3333333333 0.3333333333 0.0000000000</div>
<div class="">K1 0.3333333333 0.3333333333 0.0000000000 K2 0.6666666667 -0.3333333333 0.0000000000</div>
<div class="">end kpoint_path</div>
<div class="">bands_plot_format = gnuplot xmgrace</div>
<div class="">mp_grid = 41 41 1</div>
<div class="">begin kpoints</div>
<div class=""> 0.000000000000 0.000000000000 0.000000000000</div>
</div>
<div class="">...</div>
<div class="">...</div>
<div class="">...</div>
<div class="">end kpoints<br class="">
</div>
<div class=""><br class="">
</div>
<div class="">----------------------Part of my wannier90.wout file-------------------<br class="">
</div>
<div class="">
<div class=""> Extraction of optimally-connected subspace </div>
<div class=""> ------------------------------------------ </div>
<div class=""> +---------------------------------------------------------------------+<-- DIS</div>
<div class=""> | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS</div>
<div class=""> +---------------------------------------------------------------------+<-- DIS</div>
<div class=""> 1 595.91705408 483.75441668 2.319E-01 208.00 <-- DIS</div>
<div class=""> 2 532.30535215 436.09257721 2.206E-01 251.71 <-- DIS</div>
</div>
<div class="">...</div>
<div class="">...</div>
<div class="">...</div>
<div class="">
<div class=""> 2489 114.28544069 114.28050761 4.317E-05 ******** <-- DIS</div>
<div class=""> 2490 114.28262958 114.27770589 4.309E-05 ******** <-- DIS</div>
<div class=""> 2491 114.27982382 114.27490954 4.300E-05 ******** <-- DIS</div>
<div class=""> 2492 114.27702343 114.27211855 4.292E-05 ******** <-- DIS</div>
<div class=""> 2493 114.27422841 114.26933293 4.284E-05 ******** <-- DIS</div>
<div class=""> 2494 114.27143875 114.26655269 4.276E-05 ******** <-- DIS</div>
<div class=""> 2495 114.26865447 114.26377782 4.268E-05 ******** <-- DIS</div>
<div class=""> 2496 114.26587556 114.26100832 4.260E-05 ******** <-- DIS</div>
<div class=""> 2497 114.26310202 114.25824420 4.252E-05 ******** <-- DIS</div>
<div class=""> 2498 114.26033385 114.25548546 4.243E-05 ******** <-- DIS</div>
<div class=""> 2499 114.25757106 114.25273210 4.235E-05 ******** <-- DIS</div>
<div class=""> 2500 114.25481365 114.24998411 4.227E-05 ******** <-- DIS</div>
<div class=""><br class="">
</div>
<div class=""> <<< Warning: Maximum number of disentanglement iterations reached >>></div>
<div class=""> <<< Disentanglement convergence criteria not satisfied >>></div>
</div>
<div class="">
<div class=""> 0 0.154E+04 0.0000000000 1541.8617455776 ******** <-- CONV</div>
<div class=""> O_D= 213.0503351 O_OD= 1214.5614263 O_TOT= 1541.8617456 <-- SPRD</div>
<div class=""> ------------------------------------------------------------------------------</div>
<div class=""> Final State</div>
<div class=""> WF centre and spread 1 ( 1.253641, 0.710709, 8.210565 ) 19.86392746</div>
<div class=""> WF centre and spread 2 ( 1.253487, 0.725644, 8.493223 ) 3.07215178</div>
<div class=""> WF centre and spread 3 ( 1.248848, 0.569849, 8.420361 ) 29.67428907</div>
<div class=""> WF centre and spread 4 ( 1.258844, 0.780699, 8.400786 ) 26.28325739</div>
<div class=""> WF centre and spread 5 ( 0.000198, -0.002061, 8.185572 ) 13.09585655</div>
<div class=""> WF centre and spread 6 ( -0.000067, -0.002226, 8.331007 ) 1.77821204</div>
<div class=""> WF centre and spread 7 ( -0.006058, 0.068986, 8.457730 ) 29.60907905</div>
<div class=""> WF centre and spread 8 ( 0.006021, 0.044562, 8.435251 ) 26.56375802</div>
<div class=""> WF centre and spread 9 ( 1.255893, 0.705541, 1.533851 ) 38.64801395</div>
<div class=""> WF centre and spread 10 ( 1.253969, 0.730238, 1.506962 ) 12.81445193</div>
<div class=""> WF centre and spread 11 ( 1.302439, 0.850862, 1.730220 ) 104.34329562</div>
<div class=""> WF centre and spread 12 ( 1.303922, 0.648824, 1.822292 ) 66.13877206</div>
<div class=""> WF centre and spread 13 ( 1.253480, 0.723347, 2.264538 ) 0.67073375</div>
<div class=""> WF centre and spread 14 ( 1.253601, 0.724636, 2.280547 ) 0.91745878</div>
<div class=""> WF centre and spread 15 ( 1.253371, 0.723355, 2.280107 ) 0.82130574</div>
<div class=""> WF centre and spread 16 ( 1.253469, 0.723858, 2.295381 ) 0.69954178</div>
<div class=""> WF centre and spread 17 ( 1.253471, 0.723915, 2.295509 ) 0.82313892</div>
<div class=""> WF centre and spread 18 ( 0.000868, 1.439152, 4.756862 ) 30.00197416</div>
<div class=""> WF centre and spread 19 ( 0.000403, 1.451803, 3.540187 ) 27.98622038</div>
<div class=""> WF centre and spread 20 ( -0.013100, 1.765854, 4.191920 ) 88.06070209</div>
<div class=""> WF centre and spread 21 ( -0.029792, 0.979549, 4.144471 ) 68.77563194</div>
<div class=""> WF centre and spread 22 ( 0.000019, 1.447714, 4.212466 ) 0.56314281</div>
<div class=""> WF centre and spread 23 ( 0.000069, 1.446618, 4.211540 ) 1.11696392</div>
<div class=""> WF centre and spread 24 ( 0.000002, 1.447527, 4.211879 ) 0.85938352</div>
<div class=""> WF centre and spread 25 ( -0.000017, 1.448795, 4.215030 ) 0.66506000</div>
<div class=""> WF centre and spread 26 ( -0.000007, 1.445362, 4.215033 ) 0.74535504</div>
<div class=""> WF centre and spread 27 ( 1.248570, 0.734404, 5.311996 ) 40.47711164</div>
<div class=""> WF centre and spread 28 ( 1.253802, 0.740370, 6.604945 ) 22.02727635</div>
<div class=""> WF centre and spread 29 ( 1.279873, 0.866005, 6.212518 ) 59.96319431</div>
<div class=""> WF centre and spread 30 ( 1.249473, 0.589377, 6.241871 ) 45.79654817</div>
<div class=""> WF centre and spread 31 ( 1.253513, 0.723527, 6.164161 ) 0.54026209</div>
<div class=""> WF centre and spread 32 ( 1.253505, 0.723663, 6.171451 ) 0.74596024</div>
<div class=""> WF centre and spread 33 ( 1.253492, 0.724284, 6.170582 ) 0.65458311</div>
<div class=""> WF centre and spread 34 ( 1.253483, 0.722504, 6.168206 ) 0.58434787</div>
<div class=""> WF centre and spread 35 ( 1.253556, 0.725393, 6.168468 ) 0.67063012</div>
<div class=""> WF centre and spread 36 ( 1.253064, 0.702688, 8.229122 ) 19.57480721</div>
<div class=""> WF centre and spread 37 ( 1.253492, 0.725775, 8.488203 ) 3.05114946</div>
<div class=""> WF centre and spread 38 ( 1.257244, 0.552900, 8.559319 ) 27.77228747</div>
<div class=""> WF centre and spread 39 ( 1.251125, 0.788770, 8.530872 ) 24.25973470</div>
<div class=""> WF centre and spread 40 ( -0.000309, -0.007620, 8.227813 ) 13.66626960</div>
<div class=""> WF centre and spread 41 ( 0.000029, -0.002468, 8.329941 ) 1.88982233</div>
<div class=""> WF centre and spread 42 ( 0.002471, 0.086331, 8.584302 ) 27.54847852</div>
<div class=""> WF centre and spread 43 ( -0.002601, 0.025751, 8.559167 ) 24.39421614</div>
<div class=""> WF centre and spread 44 ( 1.256205, 0.719572, 1.230760 ) 33.55328559</div>
<div class=""> WF centre and spread 45 ( 1.253738, 0.735281, 1.463102 ) 12.86609182</div>
<div class=""> WF centre and spread 46 ( 1.210342, 0.557715, 1.381038 ) 99.99019380</div>
<div class=""> WF centre and spread 47 ( 1.277723, 0.842908, 1.513278 ) 65.25944318</div>
<div class=""> WF centre and spread 48 ( 1.253508, 0.723482, 2.265108 ) 0.76754791</div>
<div class=""> WF centre and spread 49 ( 1.253466, 0.725351, 2.278298 ) 1.02088181</div>
<div class=""> WF centre and spread 50 ( 1.253494, 0.722252, 2.277226 ) 0.90000626</div>
<div class=""> WF centre and spread 51 ( 1.253426, 0.724143, 2.294948 ) 0.79873648</div>
<div class=""> WF centre and spread 52 ( 1.253670, 0.723827, 2.294942 ) 0.94449496</div>
<div class=""> WF centre and spread 53 ( 0.000331, 1.431161, 4.581740 ) 27.76778812</div>
<div class=""> WF centre and spread 54 ( -0.000378, 1.466914, 3.346653 ) 24.81610534</div>
<div class=""> WF centre and spread 55 ( 0.004336, 1.841127, 3.835065 ) 92.45155299</div>
<div class=""> WF centre and spread 56 ( -0.001279, 0.849492, 3.825633 ) 73.08640096</div>
<div class=""> WF centre and spread 57 ( -0.000001, 1.447665, 4.211354 ) 0.59750354</div>
<div class=""> WF centre and spread 58 ( 0.000130, 1.444950, 4.210183 ) 1.26388286</div>
<div class=""> WF centre and spread 59 ( -0.000017, 1.448966, 4.210545 ) 0.95144412</div>
<div class=""> WF centre and spread 60 ( -0.000045, 1.450557, 4.213674 ) 0.77018921</div>
<div class=""> WF centre and spread 61 ( 0.000134, 1.442919, 4.213745 ) 0.87059505</div>
<div class=""> WF centre and spread 62 ( 1.250527, 0.744346, 5.301990 ) 50.07966837</div>
<div class=""> WF centre and spread 63 ( 1.253229, 0.749786, 6.585936 ) 22.31465994</div>
<div class=""> WF centre and spread 64 ( 1.225545, 0.886592, 6.196968 ) 67.90887178</div>
<div class=""> WF centre and spread 65 ( 1.257413, 0.572844, 6.222334 ) 51.18972483</div>
<div class=""> WF centre and spread 66 ( 1.253490, 0.723571, 6.162633 ) 0.57001829</div>
<div class=""> WF centre and spread 67 ( 1.253494, 0.723256, 6.171068 ) 0.80484716</div>
<div class=""> WF centre and spread 68 ( 1.253502, 0.724474, 6.170269 ) 0.70136089</div>
<div class=""> WF centre and spread 69 ( 1.253470, 0.721758, 6.167183 ) 0.64741966</div>
<div class=""> WF centre and spread 70 ( 1.253630, 0.726026, 6.167333 ) 0.76067354</div>
<div class=""> Sum of centres and spreads ( 55.193839, 57.615703,354.159234 ) 1541.86174552</div>
<div class=""><br class="">
</div>
<div class=""> Spreads (Ang^2) Omega I = 114.249984108</div>
<div class=""> ================ Omega D = 213.050335126</div>
<div class=""> Omega OD = 1214.561426344</div>
<div class=""> Final Spread (Ang^2) Omega Total = 1541.861745578</div>
<div class=""> ------------------------------------------------------------------------------</div>
<div class=""> Time for wannierise 2.497 (sec)</div>
<div class=""><br class="">
</div>
<div class=""> Writing checkpoint file wannier90.chk... done</div>
<div class=""><br class="">
</div>
<div class=""> *---------------------------------------------------------------------------*</div>
<div class=""> | PLOTTING |</div>
<div class=""> *---------------------------------------------------------------------------*</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""> Calculating interpolated band-structure</div>
<div class=""><br class="">
</div>
<div class=""> Time to calculate interpolated band structure 8.073 (sec)</div>
<div class=""><br class="">
</div>
<div class=""> Exiting.......</div>
<div class=""> wrong irdist_ws</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br class="">
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