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<p><strong>Hi all,</strong></p>
<p><strong>I am currently working on a system involving a Ni/SrTiO₃ (Ni/STO) interface and encountering persistent issues with the wannierise step in Wannier90.</strong></p>
<p><strong>System details:</strong></p>
<p><strong> I am using norm-conserving LDA pseudopotentials.</strong></p>
<p><strong> The DFT calculations were performed using Quantum ESPRESSO, and I have the SCF and NSCF files ready, along with the corresponding .win input file for Wannier90.</strong></p>
<p><strong>Here, is the <em><span style="text-decoration: underline;">.win</span></em> file,</strong><br /> <br /> num_bands = 200 # after looking at the nscf.out file<br />num_wann = 78</p>
<p>!dis_froz_min = -6.3<br />dis_froz_max = 3.30 # after looking at the nscf.out file<br />dis_num_iter = 500<br />dis_mix_ratio = 1.0</p>
<p>num_iter = 30000 #gauge dependent term<br />conv_window=2 #gauge dependent term<br />conv_tol=1.0E-7 #gauge dependent term<br />#guiding_centres = true</p>
<p>spinors = T<br />begin projections<br />Ti:dxy;dyz;dxz<br />O:s;p<br />Ni:s;d<br />end projections</p>
<p>fermi_energy = 1.0770 # look at the nscf.out file</p>
<p>restart = plot<br />bands_plot = true</p>
<p># kpath = true<br />kpath_task = bands+curv<br />kpath_num_points=100<br />begin kpoint_path<br />G 0.0 0.0 0.0 X 0.5 0.0 0.0<br />X 0.5 0.0 0.0 M 0.5 0.5 0.0<br />M 0.5 0.5 0.0 G 0.0 0.0 0.0<br />end kpoint_path</p>
<p># kslice = true<br />kslice_task = curv+fermi_lines<br />kslice_2dkmesh = 200 200<br />kslice_corner = -.5 -.5 0.0<br />kslice_b1 = 1.0 -0.0 -0.0<br />kslice_b2 = 0.0 1.0 0.0</p>
<p>#berry = true<br />#berry_task = ahc<br />#berry_kmesh = 360 360 60<br />#berry_curv_adpt_kmesh = 7<br />#berry_curv_adpt_kmesh_thresh = 100.0</p>
<p>begin unit_cell_cart<br />[ang]<br />3.9100000000 0.0000000000 0.0000000000<br />0.0000000000 3.9100000000 0.0000000000<br />0.0000000000 0.0000000000 20.000000000<br />end unit_cell_cart</p>
<p>begin atoms_cart<br />[ang]<br />Sr 0.0000000000 0.0000000000 2.1311168147<br />Ti 1.9550000430 1.9550000430 3.8931201239<br />O 1.9550000430 1.9550000430 1.8743186300<br />O 0.0000000000 1.9550000430 3.9186852638<br />O 1.9550000430 0.0000000000 3.9186852638<br />Ni 0.0000000000 0.0000000000 7.1677945000<br />Ni 1.9550000430 1.9550000430 7.2152896910<br />Ni 1.9550000430 0.0000000000 5.8504948569<br />Ni 0.0000000000 1.9550000430 5.8504948569<br />end atoms_cart</p>
<p>mp_grid = 12 12 2</p>
<p>begin kpoints<br /> 0.00000000 0.00000000 0.00000000 3.472222e-03<br /> 0.00000000 0.00000000 0.50000000 3.472222e-03<br /> 0.00000000 0.08333333 0.00000000 3.472222e-03<br /> 0.00000000 0.08333333 0.50000000 3.472222e-03<br /> 0.00000000 0.16666667 0.00000000 3.472222e-03<br /> 0.00000000 0.16666667 0.50000000 3.472222e-03<br /> 0.00000000 0.25000000 0.00000000 3.472222e-03<br /> 0.00000000 0.25000000 0.50000000 3.472222e-03<br /> 0.00000000 0.33333333 0.00000000 3.472222e-03<br /> 0.00000000 0.33333333 0.50000000 3.472222e-03<br /> 0.00000000 0.41666667 0.00000000 3.472222e-03<br />...................................................<br /> <br /> <br /> <br /> <br /> <br /> </p>
<p><strong>Convergence behavior:</strong></p>
<p><strong> The disentanglement threshold (conv_thr) reaches after 232 steps. </strong><br /> <br /> 228 105.01714841 105.01714839 1.180E-10 799.41 <-- DIS<br /> 229 105.01714839 105.01714837 1.023E-10 802.92 <-- DIS<br /> 230 105.01714837 105.01714836 8.862E-11 806.42 <-- DIS<br /> 231 105.01714835 105.01714834 7.676E-11 809.93 <-- DIS<br /> 232 105.01714833 105.01714833 6.646E-11 813.43 <-- DIS</p>
<p> <<< Delta < 1.000E-10 over 3 iterations >>><br /> <<< Disentanglement convergence criteria satisfied >>></p>
<p> Final Omega_I 105.01714833 (Ang^2)</p>
<p> +----------------------------------------------------------------------------+</p>
<p> <br /><span style="text-decoration: underline;"><strong>PROBLEM</strong></span></p>
<p><br /><span style="text-decoration: underline;"><strong> But the total spread in wannierise step in Ni s orbital is very high and wannierise criterial is not satisfying even after 30000 steps,</strong></span><br /> <br /> <br /> 30000 -0.175E-01 6.2504642182 252.8300328556 31277.28 <-- CONV<br /> O_D= 11.1019693 O_OD= 136.7109152 O_TOT= 252.8300329 <-- SPRD<br /> Delta: O_D= 0.2488336E-03 O_OD= -0.1775718E-01 O_TOT= -0.1750834E-01 <-- DLTA<br /> ------------------------------------------------------------------------------</p>
<p> Writing checkpoint file ni.chk... done</p>
<p> Final State<br /> WF centre and spread 1 ( 1.944998, 1.953929, 3.871577 ) 2.86732237<br /> WF centre and spread 2 ( 1.966949, 1.954736, 3.868485 ) 2.57381341<br /> WF centre and spread 3 ( 1.955545, 1.952317, 3.868975 ) 2.89108230<br /> WF centre and spread 4 ( 1.955233, 1.960370, 3.854742 ) 2.65311230<br /> WF centre and spread 5 ( 1.954614, 1.954374, 3.852336 ) 1.36214252<br /> WF centre and spread 6 ( 1.955959, 1.955650, 3.853556 ) 1.30514171<br /> WF centre and spread 7 ( 1.955050, 1.955183, 1.854926 ) 0.51999192<br /> WF centre and spread 8 ( 1.955009, 1.954735, 1.855535 ) 0.51768366<br /> WF centre and spread 9 ( 1.955749, 1.962201, 1.826277 ) 2.06833330<br /> WF centre and spread 10 ( 1.955634, 1.945553, 1.777685 ) 2.31329943<br /> WF centre and spread 11 ( 1.953439, 1.954892, 1.870298 ) 1.21739379<br /> WF centre and spread 12 ( 1.957857, 1.954900, 1.869626 ) 1.19974782<br /> WF centre and spread 13 ( 1.954958, 1.955417, 1.870230 ) 1.21822751<br /> WF centre and spread 14 ( 1.955021, 1.954587, 1.868733 ) 1.20703135<br /> WF centre and spread 15 ( 0.000050, 1.955050, 3.922437 ) 0.52667372<br /> WF centre and spread 16 ( -0.000124, 1.954870, 3.922757 ) 0.53334483<br /> WF centre and spread 17 ( -0.000059, 1.955449, 3.877855 ) 1.16077505<br /> WF centre and spread 18 ( 0.000161, 1.954583, 3.865140 ) 1.24476743<br /> WF centre and spread 19 ( -0.000245, 1.954986, 3.918835 ) 1.04528812<br /> WF centre and spread 20 ( 0.000569, 1.954980, 3.918970 ) 1.06294809<br /> WF centre and spread 21 ( -0.000052, 1.954436, 3.890782 ) 0.95967486<br /> WF centre and spread 22 ( 0.000052, 1.956091, 3.885915 ) 0.97439535<br /> WF centre and spread 23 ( 1.955034, 0.000030, 3.922569 ) 0.52664258<br /> WF centre and spread 24 ( 1.954906, -0.000105, 3.922709 ) 0.53346347<br /> WF centre and spread 25 ( 1.954965, -0.000151, 3.877452 ) 1.16270267<br /> WF centre and spread 26 ( 1.955162, 0.000328, 3.867416 ) 1.23203641<br /> WF centre and spread 27 ( 1.954116, -0.000052, 3.890908 ) 0.95776762<br /> WF centre and spread 28 ( 1.956759, 0.000128, 3.887213 ) 0.96688369<br /> WF centre and spread 29 ( 1.955025, 0.000293, 3.918855 ) 1.04582357<br /> WF centre and spread 30 ( 1.954992, -0.000154, 3.918954 ) 1.06393295<br /> WF centre and spread 31 ( -0.026052, 0.056334, 3.977308 ) 32.95594719<br /> WF centre and spread 32 ( -0.030055, 0.136790, 3.996386 ) 34.48003072<br /> WF centre and spread 33 ( -0.000149, -0.000159, 7.188095 ) 0.66393628<br /> WF centre and spread 34 ( 0.000353, 0.000435, 7.193201 ) 0.72185264<br /> WF centre and spread 35 ( 0.000296, 0.000165, 7.143434 ) 0.70260985<br /> WF centre and spread 36 ( -0.000700, -0.000349, 7.133028 ) 0.78293750<br /> WF centre and spread 37 ( 0.000198, 0.000041, 7.144084 ) 0.70487274<br /> WF centre and spread 38 ( -0.000850, -0.001949, 7.133512 ) 0.78372333<br /> WF centre and spread 39 ( -0.000501, -0.001541, 7.151121 ) 0.71308269<br /> WF centre and spread 40 ( 0.000505, 0.001869, 7.147888 ) 0.82103565<br /> WF centre and spread 41 ( 0.000645, 0.003330, 7.155581 ) 0.85948011<br /> WF centre and spread 42 ( 0.000135, -0.001240, 7.152173 ) 0.97712655<br /> WF centre and spread 43 ( 2.010446, 2.063570, 7.295221 ) 9.70842298<br /> WF centre and spread 44 ( 1.897820, 1.898118, 7.248419 ) 9.98760740<br /> WF centre and spread 45 ( 1.955007, 1.955429, 7.244020 ) 0.63777597<br /> WF centre and spread 46 ( 1.955247, 1.955275, 7.244263 ) 0.68213596<br /> WF centre and spread 47 ( 1.954026, 1.955272, 7.228405 ) 0.79656210<br /> WF centre and spread 48 ( 1.955731, 1.954666, 7.227726 ) 0.89167342<br /> WF centre and spread 49 ( 1.955147, 1.953315, 7.228365 ) 0.80009785<br /> WF centre and spread 50 ( 1.954822, 1.956289, 7.227845 ) 0.89384518<br /> WF centre and spread 51 ( 1.955453, 1.954730, 7.197972 ) 0.76949331<br /> WF centre and spread 52 ( 1.954986, 1.954946, 7.194837 ) 0.90608407<br /> WF centre and spread 53 ( 1.954870, 1.955008, 7.207880 ) 0.76393179<br /> WF centre and spread 54 ( 1.956844, 1.958469, 7.205129 ) 0.85689564<br /> WF centre and spread 55 ( 2.068709, 0.215411, 4.812913 ) 24.74338945<br /> WF centre and spread 56 ( 1.921542, -0.291115, 5.353400 ) 22.44239477<br /> WF centre and spread 57 ( 1.954953, -0.000363, 5.908412 ) 0.73422585<br /> WF centre and spread 58 ( 1.955223, -0.000005, 5.906879 ) 0.82446194<br /> WF centre and spread 59 ( 1.954829, -0.000281, 5.898759 ) 0.66155912<br /> WF centre and spread 60 ( 1.954575, 0.000851, 5.904668 ) 0.70959046<br /> WF centre and spread 61 ( 1.955062, 0.002286, 5.909930 ) 0.81494571<br /> WF centre and spread 62 ( 1.954747, 0.001346, 5.911470 ) 0.87933931<br /> WF centre and spread 63 ( 1.954888, 0.000276, 5.839626 ) 0.84709073<br /> WF centre and spread 64 ( 1.956725, 0.002402, 5.830453 ) 1.05782795<br /> WF centre and spread 65 ( 1.954993, -0.000101, 5.848045 ) 0.75000652<br /> WF centre and spread 66 ( 1.952838, -0.001786, 5.846900 ) 0.82053137<br /> WF centre and spread 67 ( 0.209518, 1.982586, 4.962810 ) 26.01437663<br /> WF centre and spread 68 ( -0.202086, 1.767255, 5.409431 ) 21.69650049<br /> WF centre and spread 69 ( -0.000082, 1.955077, 5.909168 ) 0.73315158<br /> WF centre and spread 70 ( 0.000010, 1.955150, 5.905662 ) 0.82022039<br /> WF centre and spread 71 ( 0.000634, 1.954979, 5.909152 ) 0.81139578<br /> WF centre and spread 72 ( 0.000297, 1.954797, 5.913492 ) 0.88199384<br /> WF centre and spread 73 ( -0.000377, 1.953713, 5.898770 ) 0.66254059<br /> WF centre and spread 74 ( 0.000534, 1.956269, 5.905731 ) 0.71070569<br /> WF centre and spread 75 ( 0.000211, 1.955226, 5.839593 ) 0.84140507<br /> WF centre and spread 76 ( 0.001551, 1.956912, 5.832332 ) 1.04576502<br /> WF centre and spread 77 ( 0.000583, 1.955842, 5.848196 ) 0.74575013<br /> WF centre and spread 78 ( -0.000875, 1.953654, 5.847708 ) 0.80823159<br /> Sum of centres and spreads ( 89.970551, 89.948800,404.791137 ) 252.83000469</p>
<p> Spreads (Ang^2) Omega I = 105.017148326<br /> ================ Omega D = 11.101969314<br /> Omega OD = 136.710915215<br /> Final Spread (Ang^2) Omega Total = 252.830032856<br /> ------------------------------------------------------------------------------<br /> Time for wannierise 30379.377 (sec)</p>
<p><br /><strong>Any suggestions will be helpful for me.</strong></p>
<p><strong>I have attached the .scf and .nscf files in the following</strong></p>
<p><strong>Thanks in advance</strong></p>
<p><br /></p>
<p><strong>Mainak Ghosh</strong></p>
<p><strong>Postdoc, Dept. of Physics</strong></p>
<p><strong>IIT Bombay, India</strong></p>
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