Strange Magnetic moment values
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Khaled Badawy
Jul 7, 2025, 7:52:58 AMJul 7
to TB2J
Dear HeXu
Im trying to calculate the magnetic exchange interactions from wannier90+vasp but the magnetic moments are significantly different although the spread, w90 band matching, and basis look perfect. Kindly assist.
DFT MAGNETIZATION (X=Y=0)
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.043 0.022 2.741 2.805
2 0.043 0.022 2.741 2.805
3 0.043 0.022 2.741 2.805
4 0.043 0.022 2.741 2.805
5 0.043 0.022 2.741 2.805
6 0.043 0.022 2.741 2.805
7 0.043 0.022 2.741 2.805
8 0.043 0.022 2.741 2.805
9 -0.006 -0.226 0.006 -0.225
10 -0.006 -0.226 0.006 -0.225
11 -0.006 -0.226 0.006 -0.225
12 -0.006 -0.226 0.006 -0.225
13 -0.006 -0.226 0.006 -0.225
14 -0.006 -0.226 0.006 -0.225
15 -0.006 -0.226 0.006 -0.225
16 -0.006 -0.226 0.006 -0.225
17 -0.006 -0.226 0.006 -0.225
18 -0.006 -0.226 0.006 -0.225
19 -0.006 -0.226 0.006 -0.225
20 -0.006 -0.226 0.006 -0.225
21 -0.006 -0.226 0.006 -0.225
22 -0.006 -0.226 0.006 -0.225
23 -0.006 -0.226 0.006 -0.225
24 -0.006 -0.226 0.006 -0.225
--------------------------------------------------
WANNIER90
Final State
WF centre and spread 1 ( -2.292045, 0.090950, 8.899068 ) 1.33505286
WF centre and spread 2 ( -0.697819, 1.200385, -8.720996 ) 1.50856960
WF centre and spread 3 ( 0.000216, -0.000396, -9.848163 ) 0.73567910
WF centre and spread 4 ( -0.000327, 0.000177, -9.848543 ) 1.10473639
WF centre and spread 5 ( -0.000322, -0.000227, -9.848815 ) 0.78795935
WF centre and spread 6 ( 1.404238, 0.036421, -8.773714 ) 1.42605322
WF centre and spread 7 ( -0.000059, -0.000076, 9.848794 ) 0.78455970
WF centre and spread 8 ( 0.000710, -0.000887, -9.848421 ) 1.14783798
WF centre and spread 9 ( -0.000574, -0.000193, -9.848735 ) 0.76451250
WF centre and spread 10 ( 0.002777, 0.000368, 9.846960 ) 1.16417557
WF centre and spread 11 ( -0.000116, -0.000365, 9.848837 ) 0.76415895
WF centre and spread 12 ( -0.696944, -1.201813, -8.723140 ) 1.50612985
WF centre and spread 13 ( -0.643870, -2.102763, -8.710120 ) 1.43476023
WF centre and spread 14 ( 1.585892, -3.636844, -8.813374 ) 1.40502022
WF centre and spread 15 ( -0.001086, -3.458263, -9.848588 ) 0.73451491
WF centre and spread 16 ( -0.001622, -3.458331, 9.846751 ) 1.10606364
WF centre and spread 17 ( -0.000095, -3.458450, -9.848761 ) 0.78572265
WF centre and spread 18 ( 1.386215, -3.470067, -8.761071 ) 1.40910659
WF centre and spread 19 ( -0.000191, -3.458293, 9.848691 ) 0.78548303
WF centre and spread 20 ( -0.001430, -3.458289, 9.847509 ) 1.14876060
WF centre and spread 21 ( -0.000496, -3.458848, -9.848486 ) 0.76608867
WF centre and spread 22 ( 0.020200, -3.458728, -9.849386 ) 1.20261311
WF centre and spread 23 ( -0.000411, -3.457878, 9.848565 ) 0.76541481
WF centre and spread 24 ( 0.783579, -2.223475, 8.770013 ) 1.42676454
WF centre and spread 25 ( -4.515570, -0.035312, -8.795556 ) 1.40687286
WF centre and spread 26 ( -4.427550, -0.167657, -8.829006 ) 1.42766813
WF centre and spread 27 ( -5.991424, 0.000005, 9.848764 ) 0.73462221
WF centre and spread 28 ( -5.992377, -0.000142, 9.847865 ) 1.10696354
WF centre and spread 29 ( -5.990102, -0.000002, -9.848814 ) 0.78613697
WF centre and spread 30 ( -6.682000, 1.296010, -8.737529 ) 1.42291719
WF centre and spread 31 ( -5.990362, 0.000141, 9.848779 ) 0.78414099
WF centre and spread 32 ( -5.991458, 0.001399, 9.847801 ) 1.14848156
WF centre and spread 33 ( -5.990492, -0.000363, -9.848557 ) 0.76505697
WF centre and spread 34 ( -5.991174, 0.015060, -9.842247 ) 1.18247143
WF centre and spread 35 ( -5.990338, 0.000412, 9.848668 ) 0.76623457
WF centre and spread 36 ( -5.202637, 1.220166, 8.771115 ) 1.42561274
WF centre and spread 37 ( -3.750572, -3.800284, -8.844424 ) 1.36138180
WF centre and spread 38 ( -6.697619, -2.247228, -8.731502 ) 1.51105609
WF centre and spread 39 ( -5.989339, -3.458987, -9.848813 ) 0.73495543
WF centre and spread 40 ( -5.989909, -3.458650, -9.848577 ) 1.10574876
WF centre and spread 41 ( -5.990430, -3.458555, -9.848778 ) 0.78812646
WF centre and spread 42 ( -7.545428, -3.345042, 8.809103 ) 1.35655989
WF centre and spread 43 ( -5.990171, -3.458556, -9.848789 ) 0.78347258
WF centre and spread 44 ( -5.989496, -3.459243, -9.848555 ) 1.14697057
WF centre and spread 45 ( -5.990491, -3.458646, 9.848757 ) 0.76517316
WF centre and spread 46 ( -5.992990, -3.458223, -9.847706 ) 1.16866248
WF centre and spread 47 ( -5.989899, -3.458830, -9.848652 ) 0.76597942
WF centre and spread 48 ( -6.686039, -4.666567, -8.728885 ) 1.50646156
WF centre and spread 49 ( 1.348665, 2.012929, 8.795547 ) 1.45168156
WF centre and spread 50 ( 1.334137, 2.029375, 8.839753 ) 1.46349158
WF centre and spread 51 ( 2.996311, 1.729141, 9.848226 ) 0.73464288
WF centre and spread 52 ( 2.997843, 1.729211, -9.848372 ) 1.10632431
WF centre and spread 53 ( 2.994866, 1.729153, -9.848841 ) 0.78454589
WF centre and spread 54 ( 3.699959, 0.442714, 8.752658 ) 1.43257690
WF centre and spread 55 ( 2.995100, 1.728803, -9.848848 ) 0.78591302
WF centre and spread 56 ( 2.994515, 1.726051, 9.848818 ) 1.15147279
WF centre and spread 57 ( 2.994997, 1.729442, 9.848734 ) 0.76682829
WF centre and spread 58 ( 2.991162, 1.727980, -9.847952 ) 1.16159533
WF centre and spread 59 ( 2.995113, 1.728335, -9.848838 ) 0.76534660
WF centre and spread 60 ( 2.252445, 0.444976, -8.767490 ) 1.42705463
WF centre and spread 61 ( 4.860643, -2.059836, -8.869876 ) 1.35504694
WF centre and spread 62 ( 3.664473, -2.951468, 8.721787 ) 1.50912785
WF centre and spread 63 ( 2.994492, -1.728879, -9.848454 ) 0.73545440
WF centre and spread 64 ( 2.995710, -1.729473, -9.847892 ) 1.10738133
WF centre and spread 65 ( 2.995142, -1.728956, -9.848812 ) 0.78461741
WF centre and spread 66 ( 2.995682, -1.729889, 9.846196 ) 1.16221311
WF centre and spread 67 ( 2.995127, -1.728797, 9.848816 ) 0.78501203
WF centre and spread 68 ( 2.986775, -1.706943, 9.824732 ) 1.17785592
WF centre and spread 69 ( 2.995147, -1.729131, -9.848726 ) 0.76718111
WF centre and spread 70 ( 1.576224, -1.806520, 8.745227 ) 1.47634664
WF centre and spread 71 ( 2.995103, -1.728262, 9.848831 ) 0.76480049
WF centre and spread 72 ( 3.694269, -0.537136, 8.764163 ) 1.51020480
WF centre and spread 73 ( -1.402133, 1.606863, -8.825278 ) 1.36182076
WF centre and spread 74 ( -4.494981, 1.549397, 8.771146 ) 1.46735669
WF centre and spread 75 ( -2.995200, 1.729487, -9.848365 ) 0.73486885
WF centre and spread 76 ( -2.993713, 1.729645, 9.848693 ) 1.10726167
WF centre and spread 77 ( -2.995098, 1.729472, 9.848806 ) 0.78397629
WF centre and spread 78 ( -2.288034, 2.922107, 8.710338 ) 1.48125970
WF centre and spread 79 ( -2.995120, 1.729527, -9.848824 ) 0.78437897
WF centre and spread 80 ( -2.999618, 1.729709, 9.843832 ) 1.14749452
WF centre and spread 81 ( -2.995191, 1.729491, -9.848728 ) 0.76846562
WF centre and spread 82 ( -2.998175, 1.731476, -9.848163 ) 1.16367374
WF centre and spread 83 ( -2.995372, 1.730095, 9.848855 ) 0.76599797
WF centre and spread 84 ( -2.294714, 0.539830, 8.732334 ) 1.49772957
WF centre and spread 85 ( -4.614838, -1.457571, 8.786510 ) 1.46018825
WF centre and spread 86 ( -4.617809, -1.462209, 8.827691 ) 1.46473409
WF centre and spread 87 ( -2.994297, -1.729733, 9.847504 ) 0.73514557
WF centre and spread 88 ( -2.993114, -1.728646, 9.848557 ) 1.10644436
WF centre and spread 89 ( -2.994938, -1.729533, 9.848673 ) 0.78527782
WF centre and spread 90 ( -2.310330, -3.027585, 8.746328 ) 1.42887033
WF centre and spread 91 ( -2.995032, -1.729454, -9.848751 ) 0.78486009
WF centre and spread 92 ( -2.994496, -1.731671, -9.848248 ) 1.15049444
WF centre and spread 93 ( -2.994404, -1.729535, 9.848494 ) 0.76720760
WF centre and spread 94 ( -2.997375, -1.734238, 9.848903 ) 1.16232262
WF centre and spread 95 ( -2.995528, -1.729957, 9.848731 ) 0.76558773
WF centre and spread 96 ( -3.738153, -2.933084, -8.784505 ) 1.45735034
WF centre and spread 97 ( -1.088396, 1.677133, -7.817882 ) 1.30852085
WF centre and spread 98 ( -0.982895, 1.713435, -7.881171 ) 1.47923985
WF centre and spread 99 ( -0.536888, 1.666942, -8.543091 ) 1.60447052
WF centre and spread 100 ( -1.605507, 1.725153, -8.665467 ) 1.56070764
WF centre and spread 101 ( -0.968391, 1.968948, -8.445739 ) 1.93504728
WF centre and spread 102 ( -0.714154, 2.277952, -8.697692 ) 1.52067809
WF centre and spread 103 ( -0.948189, -1.772826, -7.846731 ) 1.42540731
WF centre and spread 104 ( -0.981224, -1.718735, -7.878026 ) 1.47560699
WF centre and spread 105 ( -1.519707, -1.784285, -8.542894 ) 1.52580042
WF centre and spread 106 ( -1.614584, -1.729806, -8.674240 ) 1.54582513
WF centre and spread 107 ( -0.875084, -1.270499, -8.528083 ) 1.64416833
WF centre and spread 108 ( -0.720792, -2.250600, -8.688422 ) 1.52868528
WF centre and spread 109 ( 5.054129, 1.688299, -7.845779 ) 1.41984668
WF centre and spread 110 ( 5.013215, 1.744179, -7.877950 ) 1.47148011
WF centre and spread 111 ( 4.491004, 1.701504, -8.507512 ) 1.59150212
WF centre and spread 112 ( 4.377699, 1.731409, -8.668997 ) 1.55497883
WF centre and spread 113 ( 5.127350, 2.195626, -8.545275 ) 1.61886017
WF centre and spread 114 ( 5.264076, 1.214042, -8.685990 ) 1.52768637
WF centre and spread 115 ( 4.938593, -1.831568, -7.813815 ) 1.27783178
WF centre and spread 116 ( 5.012826, -1.755815, -7.879582 ) 1.47103927
WF centre and spread 117 ( 5.161674, -1.751954, -8.444585 ) 1.97757374
WF centre and spread 118 ( 4.379657, -1.734088, -8.665341 ) 1.56149391
WF centre and spread 119 ( 5.011522, -1.273569, -8.503101 ) 1.65409933
WF centre and spread 120 ( 5.277507, -1.179676, -8.692397 ) 1.52848489
WF centre and spread 121 ( 2.069580, 0.070168, -7.821047 ) 1.32151611
WF centre and spread 122 ( 1.986927, 0.028116, -7.855413 ) 1.39156703
WF centre and spread 123 ( 1.576762, 0.015757, -8.484384 ) 1.75581758
WF centre and spread 124 ( 2.432527, 0.123259, -8.768737 ) 1.54289444
WF centre and spread 125 ( 2.071090, -0.380519, -8.491363 ) 1.77005215
WF centre and spread 126 ( 2.170533, -0.342268, -8.637484 ) 1.86473770
WF centre and spread 127 ( 1.906071, -3.514207, -7.828872 ) 1.34214729
WF centre and spread 128 ( 1.985535, -3.489885, -7.854057 ) 1.38608617
WF centre and spread 129 ( 2.479201, -3.532971, -8.554113 ) 1.53669568
WF centre and spread 130 ( 2.455753, -3.651925, -8.760484 ) 1.56941064
WF centre and spread 131 ( 2.016090, -3.185406, -8.450198 ) 1.89854471
WF centre and spread 132 ( 2.136909, -3.183813, -8.580331 ) 2.05619281
WF centre and spread 133 ( -4.094347, -0.039627, -7.824231 ) 1.32785949
WF centre and spread 134 ( -4.040250, -0.042056, -7.854066 ) 1.36860007
WF centre and spread 135 ( -3.498399, -0.055433, -8.557307 ) 1.51376751
WF centre and spread 136 ( -3.563551, -0.248284, -8.702928 ) 1.65883906
WF centre and spread 137 ( -3.968965, 0.190236, -8.441863 ) 1.96472036
WF centre and spread 138 ( -3.840917, 0.399914, -8.598865 ) 1.90572623
WF centre and spread 139 ( -3.905950, -3.526525, -7.817334 ) 1.30045551
WF centre and spread 140 ( -3.961814, -3.429174, -7.859188 ) 1.39711385
WF centre and spread 141 ( -4.403889, -3.471766, -8.466541 ) 1.75800764
WF centre and spread 142 ( -4.516944, -3.459567, -8.617325 ) 1.78111201
WF centre and spread 143 ( -3.920809, -3.051950, -8.507936 ) 1.74685732
WF centre and spread 144 ( -3.765548, -3.994084, -8.704873 ) 1.52405873
WF centre and spread 145 ( 1.085664, 1.811076, 7.837953 ) 1.36584816
WF centre and spread 146 ( 1.038477, 1.782908, 7.854176 ) 1.36615475
WF centre and spread 147 ( 0.580105, 1.820509, 8.501923 ) 1.68184103
WF centre and spread 148 ( 0.773111, 1.931697, 8.601062 ) 2.01674513
WF centre and spread 149 ( 1.005440, 1.275389, 8.498804 ) 1.65309249
WF centre and spread 150 ( 0.827180, 1.166965, 8.674508 ) 1.57143238
WF centre and spread 151 ( 0.966165, -1.825430, 7.824312 ) 1.33559433
WF centre and spread 152 ( 1.010193, -1.762430, 7.863811 ) 1.42170583
WF centre and spread 153 ( 1.238874, -1.736682, 8.468719 ) 1.95872841
WF centre and spread 154 ( 0.742656, -2.052605, 8.729106 ) 1.62534062
WF centre and spread 155 ( 0.911434, -1.237537, 8.522023 ) 1.56979862
WF centre and spread 156 ( 0.768931, -1.187645, 8.679432 ) 1.56786278
WF centre and spread 157 ( -5.008261, 1.630410, 7.821966 ) 1.32890703
WF centre and spread 158 ( -4.977822, 1.698955, 7.857392 ) 1.39953420
WF centre and spread 159 ( -4.884125, 1.708819, 8.465388 ) 2.01805296
WF centre and spread 160 ( -5.094650, 1.501246, 8.678304 ) 1.84445352
WF centre and spread 161 ( -5.060429, 2.233650, 8.529935 ) 1.54330750
WF centre and spread 162 ( -5.199892, 2.290518, 8.704939 ) 1.51811747
WF centre and spread 163 ( -4.909370, -1.649327, 7.837130 ) 1.36781831
WF centre and spread 164 ( -4.946213, -1.682259, 7.857749 ) 1.38039740
WF centre and spread 165 ( -5.411002, -1.633889, 8.506683 ) 1.67921602
WF centre and spread 166 ( -5.286214, -1.485830, 8.620758 ) 1.91914970
WF centre and spread 167 ( -4.986819, -2.182626, 8.498943 ) 1.65510657
WF centre and spread 168 ( -5.157031, -2.281694, 8.667360 ) 1.59565122
WF centre and spread 169 ( 3.918005, 0.052988, 7.838414 ) 1.38767058
WF centre and spread 170 ( 3.965426, -0.008504, 7.873714 ) 1.45623183
WF centre and spread 171 ( 4.475314, 0.025811, 8.492606 ) 1.63209144
WF centre and spread 172 ( 4.602465, 0.001419, 8.660990 ) 1.57063279
WF centre and spread 173 ( 3.870715, -0.455255, 8.543722 ) 1.65274210
WF centre and spread 174 ( 3.741680, 0.463619, 8.692629 ) 1.56027535
WF centre and spread 175 ( 4.049342, -3.413249, 7.808682 ) 1.29614341
WF centre and spread 176 ( 3.985283, -3.438646, 7.878186 ) 1.47074606
WF centre and spread 177 ( 3.554028, -3.378743, 8.566720 ) 1.63672537
WF centre and spread 178 ( 4.590953, -3.440537, 8.682727 ) 1.53469905
WF centre and spread 179 ( 3.957766, -3.694096, 8.446238 ) 1.93740528
WF centre and spread 180 ( 3.719756, -4.007570, 8.684063 ) 1.54639539
WF centre and spread 181 ( -2.119828, 0.019670, 7.810227 ) 1.24645113
WF centre and spread 182 ( -2.011303, 0.010382, 7.883238 ) 1.48994399
WF centre and spread 183 ( -1.532989, -0.000594, 8.479439 ) 1.67022056
WF centre and spread 184 ( -1.389225, -0.002075, 8.667170 ) 1.56578308
WF centre and spread 185 ( -2.034177, -0.111441, 8.437148 ) 2.00506956
WF centre and spread 186 ( -2.286270, -0.544598, 8.696103 ) 1.52884576
WF centre and spread 187 ( -2.068090, -3.407984, 7.841311 ) 1.40073838
WF centre and spread 188 ( -2.018213, -3.457708, 7.877094 ) 1.47069293
WF centre and spread 189 ( -1.496561, -3.427830, 8.505560 ) 1.59209718
WF centre and spread 190 ( -1.380773, -3.458400, 8.669156 ) 1.55726867
WF centre and spread 191 ( -2.124318, -3.906406, 8.538895 ) 1.67224443
WF centre and spread 192 ( -2.267872, -2.988154, 8.703975 ) 1.52767514
Sum of centres and spreads (**********,**********,-39.395064 ) 255.93540977
Spreads (Ang^2) Omega I = 216.453280929
================ Omega D = 0.013914577
Omega OD = 39.468214261
Final Spread (Ang^2) Omega Total = 255.935409767
------------------------------------------------------------------------------
TB2J
==========================================================================================
Atoms:
(Note: charge and magmoms only count the wannier functions.)
Atom_number x y z w_charge M(x) M(y) M(z)
Cr1 0.00000000 0.00000000 9.84886331 4.1002 0.0016 -0.0343 -0.6437
Cr2 0.00000000 3.45846379 9.84886331 4.0964 0.0069 -0.0261 -0.6411
Cr3 5.99023549 0.00000000 9.84886331 4.1027 0.0088 -0.0251 -0.6387
Cr4 5.99023549 3.45846379 9.84886331 4.0996 0.0049 -0.0322 -0.6413
Cr5 2.99511775 1.72923190 9.84886331 4.0983 0.0032 -0.0416 -0.6385
Cr6 2.99511775 5.18769569 9.84886331 4.1177 0.0010 0.0006 1.8944
Cr7 8.98535324 1.72923190 9.84886331 4.1043 0.0029 -0.0437 -0.6325
Cr8 8.98535324 5.18769569 9.84886331 4.1017 0.0045 -0.0336 -0.6374
Se1 10.98103564 1.72923190 11.36020622 4.9254 -0.0047 -0.0189 -0.0313
Se2 10.98103564 5.18769569 11.36020622 4.9266 -0.0683 0.0027 -0.1286
Se3 4.99080050 1.72923190 11.36020622 4.9241 0.0398 0.0132 -0.4229
Se4 4.99080050 5.18769569 11.36020622 4.9246 -0.0973 -0.0752 0.0038
Se5 1.99567900 0.00000000 11.36020622 4.9280 -0.1649 -0.2320 -0.0893
Se6 1.99567900 3.45846379 11.36020622 4.9318 0.1620 -0.0073 -0.4414
Se7 7.98591790 0.00000000 11.36020622 4.9276 0.1801 -0.0863 -0.3233
Se8 7.98595431 3.45846379 11.36020622 4.9243 -0.0750 0.0273 -0.4538
Se9 0.99943919 1.72923190 8.33752039 4.9265 0.1675 0.0022 -0.4090
Se10 0.99943919 5.18769569 8.33752039 4.9230 -0.1551 -0.0991 -0.1985
Se11 6.98967441 1.72923190 8.33752039 4.9254 -0.0351 -0.0530 -0.1955
Se12 6.98967441 5.18769569 8.33752039 4.9269 0.1755 -0.0270 -0.3820
Se13 3.99455702 0.00000000 8.33752039 4.9104 0.0781 0.0699 -0.2953
Se14 3.99455702 3.45846379 8.33752039 4.9242 0.0443 -0.0538 -0.4489
Se15 9.98479288 0.00000000 8.33752039 4.9206 0.0145 0.0059 -0.5162
Se16 9.98479288 3.45846379 8.33752039 4.9271 -0.1383 0.1184 -0.1090
Total 111.6174 0.1571 -0.6487 -7.0202
==========================================================================================
DFT MAGNETIZATION (X=Y=0)
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.043 0.022 2.741 2.805
2 0.043 0.022 2.741 2.805
3 0.043 0.022 2.741 2.805
4 0.043 0.022 2.741 2.805
5 0.043 0.022 2.741 2.805
6 0.043 0.022 2.741 2.805
7 0.043 0.022 2.741 2.805
8 0.043 0.022 2.741 2.805
9 -0.006 -0.226 0.006 -0.225
10 -0.006 -0.226 0.006 -0.225
11 -0.006 -0.226 0.006 -0.225
12 -0.006 -0.226 0.006 -0.225
13 -0.006 -0.226 0.006 -0.225
14 -0.006 -0.226 0.006 -0.225
15 -0.006 -0.226 0.006 -0.225
16 -0.006 -0.226 0.006 -0.225
17 -0.006 -0.226 0.006 -0.225
18 -0.006 -0.226 0.006 -0.225
19 -0.006 -0.226 0.006 -0.225
20 -0.006 -0.226 0.006 -0.225
21 -0.006 -0.226 0.006 -0.225
22 -0.006 -0.226 0.006 -0.225
23 -0.006 -0.226 0.006 -0.225
24 -0.006 -0.226 0.006 -0.225
--------------------------------------------------
WANNIER90
Final State
WF centre and spread 1 ( -2.292045, 0.090950, 8.899068 ) 1.33505286
WF centre and spread 2 ( -0.697819, 1.200385, -8.720996 ) 1.50856960
WF centre and spread 3 ( 0.000216, -0.000396, -9.848163 ) 0.73567910
WF centre and spread 4 ( -0.000327, 0.000177, -9.848543 ) 1.10473639
WF centre and spread 5 ( -0.000322, -0.000227, -9.848815 ) 0.78795935
WF centre and spread 6 ( 1.404238, 0.036421, -8.773714 ) 1.42605322
WF centre and spread 7 ( -0.000059, -0.000076, 9.848794 ) 0.78455970
WF centre and spread 8 ( 0.000710, -0.000887, -9.848421 ) 1.14783798
WF centre and spread 9 ( -0.000574, -0.000193, -9.848735 ) 0.76451250
WF centre and spread 10 ( 0.002777, 0.000368, 9.846960 ) 1.16417557
WF centre and spread 11 ( -0.000116, -0.000365, 9.848837 ) 0.76415895
WF centre and spread 12 ( -0.696944, -1.201813, -8.723140 ) 1.50612985
WF centre and spread 13 ( -0.643870, -2.102763, -8.710120 ) 1.43476023
WF centre and spread 14 ( 1.585892, -3.636844, -8.813374 ) 1.40502022
WF centre and spread 15 ( -0.001086, -3.458263, -9.848588 ) 0.73451491
WF centre and spread 16 ( -0.001622, -3.458331, 9.846751 ) 1.10606364
WF centre and spread 17 ( -0.000095, -3.458450, -9.848761 ) 0.78572265
WF centre and spread 18 ( 1.386215, -3.470067, -8.761071 ) 1.40910659
WF centre and spread 19 ( -0.000191, -3.458293, 9.848691 ) 0.78548303
WF centre and spread 20 ( -0.001430, -3.458289, 9.847509 ) 1.14876060
WF centre and spread 21 ( -0.000496, -3.458848, -9.848486 ) 0.76608867
WF centre and spread 22 ( 0.020200, -3.458728, -9.849386 ) 1.20261311
WF centre and spread 23 ( -0.000411, -3.457878, 9.848565 ) 0.76541481
WF centre and spread 24 ( 0.783579, -2.223475, 8.770013 ) 1.42676454
WF centre and spread 25 ( -4.515570, -0.035312, -8.795556 ) 1.40687286
WF centre and spread 26 ( -4.427550, -0.167657, -8.829006 ) 1.42766813
WF centre and spread 27 ( -5.991424, 0.000005, 9.848764 ) 0.73462221
WF centre and spread 28 ( -5.992377, -0.000142, 9.847865 ) 1.10696354
WF centre and spread 29 ( -5.990102, -0.000002, -9.848814 ) 0.78613697
WF centre and spread 30 ( -6.682000, 1.296010, -8.737529 ) 1.42291719
WF centre and spread 31 ( -5.990362, 0.000141, 9.848779 ) 0.78414099
WF centre and spread 32 ( -5.991458, 0.001399, 9.847801 ) 1.14848156
WF centre and spread 33 ( -5.990492, -0.000363, -9.848557 ) 0.76505697
WF centre and spread 34 ( -5.991174, 0.015060, -9.842247 ) 1.18247143
WF centre and spread 35 ( -5.990338, 0.000412, 9.848668 ) 0.76623457
WF centre and spread 36 ( -5.202637, 1.220166, 8.771115 ) 1.42561274
WF centre and spread 37 ( -3.750572, -3.800284, -8.844424 ) 1.36138180
WF centre and spread 38 ( -6.697619, -2.247228, -8.731502 ) 1.51105609
WF centre and spread 39 ( -5.989339, -3.458987, -9.848813 ) 0.73495543
WF centre and spread 40 ( -5.989909, -3.458650, -9.848577 ) 1.10574876
WF centre and spread 41 ( -5.990430, -3.458555, -9.848778 ) 0.78812646
WF centre and spread 42 ( -7.545428, -3.345042, 8.809103 ) 1.35655989
WF centre and spread 43 ( -5.990171, -3.458556, -9.848789 ) 0.78347258
WF centre and spread 44 ( -5.989496, -3.459243, -9.848555 ) 1.14697057
WF centre and spread 45 ( -5.990491, -3.458646, 9.848757 ) 0.76517316
WF centre and spread 46 ( -5.992990, -3.458223, -9.847706 ) 1.16866248
WF centre and spread 47 ( -5.989899, -3.458830, -9.848652 ) 0.76597942
WF centre and spread 48 ( -6.686039, -4.666567, -8.728885 ) 1.50646156
WF centre and spread 49 ( 1.348665, 2.012929, 8.795547 ) 1.45168156
WF centre and spread 50 ( 1.334137, 2.029375, 8.839753 ) 1.46349158
WF centre and spread 51 ( 2.996311, 1.729141, 9.848226 ) 0.73464288
WF centre and spread 52 ( 2.997843, 1.729211, -9.848372 ) 1.10632431
WF centre and spread 53 ( 2.994866, 1.729153, -9.848841 ) 0.78454589
WF centre and spread 54 ( 3.699959, 0.442714, 8.752658 ) 1.43257690
WF centre and spread 55 ( 2.995100, 1.728803, -9.848848 ) 0.78591302
WF centre and spread 56 ( 2.994515, 1.726051, 9.848818 ) 1.15147279
WF centre and spread 57 ( 2.994997, 1.729442, 9.848734 ) 0.76682829
WF centre and spread 58 ( 2.991162, 1.727980, -9.847952 ) 1.16159533
WF centre and spread 59 ( 2.995113, 1.728335, -9.848838 ) 0.76534660
WF centre and spread 60 ( 2.252445, 0.444976, -8.767490 ) 1.42705463
WF centre and spread 61 ( 4.860643, -2.059836, -8.869876 ) 1.35504694
WF centre and spread 62 ( 3.664473, -2.951468, 8.721787 ) 1.50912785
WF centre and spread 63 ( 2.994492, -1.728879, -9.848454 ) 0.73545440
WF centre and spread 64 ( 2.995710, -1.729473, -9.847892 ) 1.10738133
WF centre and spread 65 ( 2.995142, -1.728956, -9.848812 ) 0.78461741
WF centre and spread 66 ( 2.995682, -1.729889, 9.846196 ) 1.16221311
WF centre and spread 67 ( 2.995127, -1.728797, 9.848816 ) 0.78501203
WF centre and spread 68 ( 2.986775, -1.706943, 9.824732 ) 1.17785592
WF centre and spread 69 ( 2.995147, -1.729131, -9.848726 ) 0.76718111
WF centre and spread 70 ( 1.576224, -1.806520, 8.745227 ) 1.47634664
WF centre and spread 71 ( 2.995103, -1.728262, 9.848831 ) 0.76480049
WF centre and spread 72 ( 3.694269, -0.537136, 8.764163 ) 1.51020480
WF centre and spread 73 ( -1.402133, 1.606863, -8.825278 ) 1.36182076
WF centre and spread 74 ( -4.494981, 1.549397, 8.771146 ) 1.46735669
WF centre and spread 75 ( -2.995200, 1.729487, -9.848365 ) 0.73486885
WF centre and spread 76 ( -2.993713, 1.729645, 9.848693 ) 1.10726167
WF centre and spread 77 ( -2.995098, 1.729472, 9.848806 ) 0.78397629
WF centre and spread 78 ( -2.288034, 2.922107, 8.710338 ) 1.48125970
WF centre and spread 79 ( -2.995120, 1.729527, -9.848824 ) 0.78437897
WF centre and spread 80 ( -2.999618, 1.729709, 9.843832 ) 1.14749452
WF centre and spread 81 ( -2.995191, 1.729491, -9.848728 ) 0.76846562
WF centre and spread 82 ( -2.998175, 1.731476, -9.848163 ) 1.16367374
WF centre and spread 83 ( -2.995372, 1.730095, 9.848855 ) 0.76599797
WF centre and spread 84 ( -2.294714, 0.539830, 8.732334 ) 1.49772957
WF centre and spread 85 ( -4.614838, -1.457571, 8.786510 ) 1.46018825
WF centre and spread 86 ( -4.617809, -1.462209, 8.827691 ) 1.46473409
WF centre and spread 87 ( -2.994297, -1.729733, 9.847504 ) 0.73514557
WF centre and spread 88 ( -2.993114, -1.728646, 9.848557 ) 1.10644436
WF centre and spread 89 ( -2.994938, -1.729533, 9.848673 ) 0.78527782
WF centre and spread 90 ( -2.310330, -3.027585, 8.746328 ) 1.42887033
WF centre and spread 91 ( -2.995032, -1.729454, -9.848751 ) 0.78486009
WF centre and spread 92 ( -2.994496, -1.731671, -9.848248 ) 1.15049444
WF centre and spread 93 ( -2.994404, -1.729535, 9.848494 ) 0.76720760
WF centre and spread 94 ( -2.997375, -1.734238, 9.848903 ) 1.16232262
WF centre and spread 95 ( -2.995528, -1.729957, 9.848731 ) 0.76558773
WF centre and spread 96 ( -3.738153, -2.933084, -8.784505 ) 1.45735034
WF centre and spread 97 ( -1.088396, 1.677133, -7.817882 ) 1.30852085
WF centre and spread 98 ( -0.982895, 1.713435, -7.881171 ) 1.47923985
WF centre and spread 99 ( -0.536888, 1.666942, -8.543091 ) 1.60447052
WF centre and spread 100 ( -1.605507, 1.725153, -8.665467 ) 1.56070764
WF centre and spread 101 ( -0.968391, 1.968948, -8.445739 ) 1.93504728
WF centre and spread 102 ( -0.714154, 2.277952, -8.697692 ) 1.52067809
WF centre and spread 103 ( -0.948189, -1.772826, -7.846731 ) 1.42540731
WF centre and spread 104 ( -0.981224, -1.718735, -7.878026 ) 1.47560699
WF centre and spread 105 ( -1.519707, -1.784285, -8.542894 ) 1.52580042
WF centre and spread 106 ( -1.614584, -1.729806, -8.674240 ) 1.54582513
WF centre and spread 107 ( -0.875084, -1.270499, -8.528083 ) 1.64416833
WF centre and spread 108 ( -0.720792, -2.250600, -8.688422 ) 1.52868528
WF centre and spread 109 ( 5.054129, 1.688299, -7.845779 ) 1.41984668
WF centre and spread 110 ( 5.013215, 1.744179, -7.877950 ) 1.47148011
WF centre and spread 111 ( 4.491004, 1.701504, -8.507512 ) 1.59150212
WF centre and spread 112 ( 4.377699, 1.731409, -8.668997 ) 1.55497883
WF centre and spread 113 ( 5.127350, 2.195626, -8.545275 ) 1.61886017
WF centre and spread 114 ( 5.264076, 1.214042, -8.685990 ) 1.52768637
WF centre and spread 115 ( 4.938593, -1.831568, -7.813815 ) 1.27783178
WF centre and spread 116 ( 5.012826, -1.755815, -7.879582 ) 1.47103927
WF centre and spread 117 ( 5.161674, -1.751954, -8.444585 ) 1.97757374
WF centre and spread 118 ( 4.379657, -1.734088, -8.665341 ) 1.56149391
WF centre and spread 119 ( 5.011522, -1.273569, -8.503101 ) 1.65409933
WF centre and spread 120 ( 5.277507, -1.179676, -8.692397 ) 1.52848489
WF centre and spread 121 ( 2.069580, 0.070168, -7.821047 ) 1.32151611
WF centre and spread 122 ( 1.986927, 0.028116, -7.855413 ) 1.39156703
WF centre and spread 123 ( 1.576762, 0.015757, -8.484384 ) 1.75581758
WF centre and spread 124 ( 2.432527, 0.123259, -8.768737 ) 1.54289444
WF centre and spread 125 ( 2.071090, -0.380519, -8.491363 ) 1.77005215
WF centre and spread 126 ( 2.170533, -0.342268, -8.637484 ) 1.86473770
WF centre and spread 127 ( 1.906071, -3.514207, -7.828872 ) 1.34214729
WF centre and spread 128 ( 1.985535, -3.489885, -7.854057 ) 1.38608617
WF centre and spread 129 ( 2.479201, -3.532971, -8.554113 ) 1.53669568
WF centre and spread 130 ( 2.455753, -3.651925, -8.760484 ) 1.56941064
WF centre and spread 131 ( 2.016090, -3.185406, -8.450198 ) 1.89854471
WF centre and spread 132 ( 2.136909, -3.183813, -8.580331 ) 2.05619281
WF centre and spread 133 ( -4.094347, -0.039627, -7.824231 ) 1.32785949
WF centre and spread 134 ( -4.040250, -0.042056, -7.854066 ) 1.36860007
WF centre and spread 135 ( -3.498399, -0.055433, -8.557307 ) 1.51376751
WF centre and spread 136 ( -3.563551, -0.248284, -8.702928 ) 1.65883906
WF centre and spread 137 ( -3.968965, 0.190236, -8.441863 ) 1.96472036
WF centre and spread 138 ( -3.840917, 0.399914, -8.598865 ) 1.90572623
WF centre and spread 139 ( -3.905950, -3.526525, -7.817334 ) 1.30045551
WF centre and spread 140 ( -3.961814, -3.429174, -7.859188 ) 1.39711385
WF centre and spread 141 ( -4.403889, -3.471766, -8.466541 ) 1.75800764
WF centre and spread 142 ( -4.516944, -3.459567, -8.617325 ) 1.78111201
WF centre and spread 143 ( -3.920809, -3.051950, -8.507936 ) 1.74685732
WF centre and spread 144 ( -3.765548, -3.994084, -8.704873 ) 1.52405873
WF centre and spread 145 ( 1.085664, 1.811076, 7.837953 ) 1.36584816
WF centre and spread 146 ( 1.038477, 1.782908, 7.854176 ) 1.36615475
WF centre and spread 147 ( 0.580105, 1.820509, 8.501923 ) 1.68184103
WF centre and spread 148 ( 0.773111, 1.931697, 8.601062 ) 2.01674513
WF centre and spread 149 ( 1.005440, 1.275389, 8.498804 ) 1.65309249
WF centre and spread 150 ( 0.827180, 1.166965, 8.674508 ) 1.57143238
WF centre and spread 151 ( 0.966165, -1.825430, 7.824312 ) 1.33559433
WF centre and spread 152 ( 1.010193, -1.762430, 7.863811 ) 1.42170583
WF centre and spread 153 ( 1.238874, -1.736682, 8.468719 ) 1.95872841
WF centre and spread 154 ( 0.742656, -2.052605, 8.729106 ) 1.62534062
WF centre and spread 155 ( 0.911434, -1.237537, 8.522023 ) 1.56979862
WF centre and spread 156 ( 0.768931, -1.187645, 8.679432 ) 1.56786278
WF centre and spread 157 ( -5.008261, 1.630410, 7.821966 ) 1.32890703
WF centre and spread 158 ( -4.977822, 1.698955, 7.857392 ) 1.39953420
WF centre and spread 159 ( -4.884125, 1.708819, 8.465388 ) 2.01805296
WF centre and spread 160 ( -5.094650, 1.501246, 8.678304 ) 1.84445352
WF centre and spread 161 ( -5.060429, 2.233650, 8.529935 ) 1.54330750
WF centre and spread 162 ( -5.199892, 2.290518, 8.704939 ) 1.51811747
WF centre and spread 163 ( -4.909370, -1.649327, 7.837130 ) 1.36781831
WF centre and spread 164 ( -4.946213, -1.682259, 7.857749 ) 1.38039740
WF centre and spread 165 ( -5.411002, -1.633889, 8.506683 ) 1.67921602
WF centre and spread 166 ( -5.286214, -1.485830, 8.620758 ) 1.91914970
WF centre and spread 167 ( -4.986819, -2.182626, 8.498943 ) 1.65510657
WF centre and spread 168 ( -5.157031, -2.281694, 8.667360 ) 1.59565122
WF centre and spread 169 ( 3.918005, 0.052988, 7.838414 ) 1.38767058
WF centre and spread 170 ( 3.965426, -0.008504, 7.873714 ) 1.45623183
WF centre and spread 171 ( 4.475314, 0.025811, 8.492606 ) 1.63209144
WF centre and spread 172 ( 4.602465, 0.001419, 8.660990 ) 1.57063279
WF centre and spread 173 ( 3.870715, -0.455255, 8.543722 ) 1.65274210
WF centre and spread 174 ( 3.741680, 0.463619, 8.692629 ) 1.56027535
WF centre and spread 175 ( 4.049342, -3.413249, 7.808682 ) 1.29614341
WF centre and spread 176 ( 3.985283, -3.438646, 7.878186 ) 1.47074606
WF centre and spread 177 ( 3.554028, -3.378743, 8.566720 ) 1.63672537
WF centre and spread 178 ( 4.590953, -3.440537, 8.682727 ) 1.53469905
WF centre and spread 179 ( 3.957766, -3.694096, 8.446238 ) 1.93740528
WF centre and spread 180 ( 3.719756, -4.007570, 8.684063 ) 1.54639539
WF centre and spread 181 ( -2.119828, 0.019670, 7.810227 ) 1.24645113
WF centre and spread 182 ( -2.011303, 0.010382, 7.883238 ) 1.48994399
WF centre and spread 183 ( -1.532989, -0.000594, 8.479439 ) 1.67022056
WF centre and spread 184 ( -1.389225, -0.002075, 8.667170 ) 1.56578308
WF centre and spread 185 ( -2.034177, -0.111441, 8.437148 ) 2.00506956
WF centre and spread 186 ( -2.286270, -0.544598, 8.696103 ) 1.52884576
WF centre and spread 187 ( -2.068090, -3.407984, 7.841311 ) 1.40073838
WF centre and spread 188 ( -2.018213, -3.457708, 7.877094 ) 1.47069293
WF centre and spread 189 ( -1.496561, -3.427830, 8.505560 ) 1.59209718
WF centre and spread 190 ( -1.380773, -3.458400, 8.669156 ) 1.55726867
WF centre and spread 191 ( -2.124318, -3.906406, 8.538895 ) 1.67224443
WF centre and spread 192 ( -2.267872, -2.988154, 8.703975 ) 1.52767514
Sum of centres and spreads (**********,**********,-39.395064 ) 255.93540977
Spreads (Ang^2) Omega I = 216.453280929
================ Omega D = 0.013914577
Omega OD = 39.468214261
Final Spread (Ang^2) Omega Total = 255.935409767
------------------------------------------------------------------------------
TB2J
==========================================================================================
Atoms:
(Note: charge and magmoms only count the wannier functions.)
Atom_number x y z w_charge M(x) M(y) M(z)
Cr1 0.00000000 0.00000000 9.84886331 4.1002 0.0016 -0.0343 -0.6437
Cr2 0.00000000 3.45846379 9.84886331 4.0964 0.0069 -0.0261 -0.6411
Cr3 5.99023549 0.00000000 9.84886331 4.1027 0.0088 -0.0251 -0.6387
Cr4 5.99023549 3.45846379 9.84886331 4.0996 0.0049 -0.0322 -0.6413
Cr5 2.99511775 1.72923190 9.84886331 4.0983 0.0032 -0.0416 -0.6385
Cr6 2.99511775 5.18769569 9.84886331 4.1177 0.0010 0.0006 1.8944
Cr7 8.98535324 1.72923190 9.84886331 4.1043 0.0029 -0.0437 -0.6325
Cr8 8.98535324 5.18769569 9.84886331 4.1017 0.0045 -0.0336 -0.6374
Se1 10.98103564 1.72923190 11.36020622 4.9254 -0.0047 -0.0189 -0.0313
Se2 10.98103564 5.18769569 11.36020622 4.9266 -0.0683 0.0027 -0.1286
Se3 4.99080050 1.72923190 11.36020622 4.9241 0.0398 0.0132 -0.4229
Se4 4.99080050 5.18769569 11.36020622 4.9246 -0.0973 -0.0752 0.0038
Se5 1.99567900 0.00000000 11.36020622 4.9280 -0.1649 -0.2320 -0.0893
Se6 1.99567900 3.45846379 11.36020622 4.9318 0.1620 -0.0073 -0.4414
Se7 7.98591790 0.00000000 11.36020622 4.9276 0.1801 -0.0863 -0.3233
Se8 7.98595431 3.45846379 11.36020622 4.9243 -0.0750 0.0273 -0.4538
Se9 0.99943919 1.72923190 8.33752039 4.9265 0.1675 0.0022 -0.4090
Se10 0.99943919 5.18769569 8.33752039 4.9230 -0.1551 -0.0991 -0.1985
Se11 6.98967441 1.72923190 8.33752039 4.9254 -0.0351 -0.0530 -0.1955
Se12 6.98967441 5.18769569 8.33752039 4.9269 0.1755 -0.0270 -0.3820
Se13 3.99455702 0.00000000 8.33752039 4.9104 0.0781 0.0699 -0.2953
Se14 3.99455702 3.45846379 8.33752039 4.9242 0.0443 -0.0538 -0.4489
Se15 9.98479288 0.00000000 8.33752039 4.9206 0.0145 0.0059 -0.5162
Se16 9.98479288 3.45846379 8.33752039 4.9271 -0.1383 0.1184 -0.1090
Total 111.6174 0.1571 -0.6487 -7.0202
==========================================================================================
Khaled Badawy
Jul 7, 2025, 7:55:22 AMJul 7
to TB2J
I have used the below command
ann2J.py --spinor --groupby orbital --efermi -2.868 --kmesh 1 1 1 --elements Cr --prefix_spinor wannier90 --emin -6 --emax 0.0 --np 20 --rcut 24
and the wannier basis are Cr-s, Cr-d and Se-p
ann2J.py --spinor --groupby orbital --efermi -2.868 --kmesh 1 1 1 --elements Cr --prefix_spinor wannier90 --emin -6 --emax 0.0 --np 20 --rcut 24
and the wannier basis are Cr-s, Cr-d and Se-p
Khaled Badawy
Jul 7, 2025, 8:39:09 AMJul 7
to TB2J
I figured the issue comes from the assigned basis which seem to mix Se and Cr orbitals although the band structure of w90 and DFT is a match
Se5|orb_1 1
Se2|orb_1 2
Cr1|orb_1 3
Cr1|orb_2 4
Cr1|orb_3 5
Cr1|orb_4 6
Cr1|orb_5 7
Cr1|orb_6 8
Cr1|orb_7 9
Se5|orb_2 10
Cr1|orb_8 11
Se2|orb_2 12
Se6|orb_1 13
Se16|orb_1 14
Cr2|orb_1 15
Cr2|orb_2 16
Cr2|orb_3 17
Cr2|orb_4 18
Cr2|orb_5 19
Cr2|orb_6 20
Cr2|orb_7 21
Se6|orb_2 22
Cr2|orb_8 23
Se1|orb_1 24
Se7|orb_1 25
Se13|orb_1 26
Cr3|orb_1 27
Cr3|orb_2 28
Cr3|orb_3 29
Cr3|orb_4 30
Cr3|orb_5 31
Cr3|orb_6 32
Cr3|orb_7 33
Se7|orb_2 34
Cr3|orb_8 35
Se4|orb_1 36
Se8|orb_1 37
Se3|orb_1 38
Cr4|orb_1 39
Cr4|orb_2 40
Cr4|orb_3 41
Cr4|orb_4 42
Cr4|orb_5 43
Cr4|orb_6 44
Cr4|orb_7 45
Se8|orb_2 46
Cr4|orb_8 47
Se3|orb_2 48
Se14|orb_1 49
Se9|orb_1 50
Cr5|orb_1 51
Cr5|orb_2 52
Cr5|orb_3 53
Cr5|orb_4 54
Cr5|orb_5 55
Cr5|orb_6 56
Cr5|orb_7 57
Se14|orb_2 58
Cr5|orb_8 59
Se5|orb_1 1
Se2|orb_1 2
Cr1|orb_1 3
Cr1|orb_2 4
Cr1|orb_3 5
Cr1|orb_4 6
Cr1|orb_5 7
Cr1|orb_6 8
Cr1|orb_7 9
Se5|orb_2 10
Cr1|orb_8 11
Se2|orb_2 12
Se6|orb_1 13
Se16|orb_1 14
Cr2|orb_1 15
Cr2|orb_2 16
Cr2|orb_3 17
Cr2|orb_4 18
Cr2|orb_5 19
Cr2|orb_6 20
Cr2|orb_7 21
Se6|orb_2 22
Cr2|orb_8 23
Se1|orb_1 24
Se7|orb_1 25
Se13|orb_1 26
Cr3|orb_1 27
Cr3|orb_2 28
Cr3|orb_3 29
Cr3|orb_4 30
Cr3|orb_5 31
Cr3|orb_6 32
Cr3|orb_7 33
Se7|orb_2 34
Cr3|orb_8 35
Se4|orb_1 36
Se8|orb_1 37
Se3|orb_1 38
Cr4|orb_1 39
Cr4|orb_2 40
Cr4|orb_3 41
Cr4|orb_4 42
Cr4|orb_5 43
Cr4|orb_6 44
Cr4|orb_7 45
Se8|orb_2 46
Cr4|orb_8 47
Se3|orb_2 48
Se14|orb_1 49
Se9|orb_1 50
Cr5|orb_1 51
Cr5|orb_2 52
Cr5|orb_3 53
Cr5|orb_4 54
Cr5|orb_5 55
Cr5|orb_6 56
Cr5|orb_7 57
Se14|orb_2 58
Cr5|orb_8 59
On Monday, 7 July 2025 at 15:52:58 UTC+4 Khaled Badawy wrote:
Xu He
Jul 7, 2025, 10:01:55 AMJul 7
to Khaled Badawy, TB2J
Hello,
(a) Could you try with --groupby spin option? There are two usual ways of ordering of the wannier functions. (b) Could you check if the Wannier centers are close to the atoms. It seems they are a bit random.
Best regards,
HeXu
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Khaled Badawy
Jul 7, 2025, 10:04:01 AMJul 7
to mail...@gmail.com, TB2J
Hi
The group by option did not fix the problem. The wannier centers are not at the atomic centers (the initial step had large spreads which dropped after performing the localization). However I do expect some deviations since the material is metallic.
Is there is a way to explicitly assign the basis or do I have to find the optimal energy range for wannierisation to obtain the correct centers positions ?
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From: Xu He <mail...@gmail.com>
Sent: Monday, July 7, 2025 6:01:30 PM
To: Khaled Badawy <kmbad...@gmail.com>
Cc: TB2J <tb...@googlegroups.com>
Subject: Re: Strange Magnetic moment values
Sent: Monday, July 7, 2025 6:01:30 PM
To: Khaled Badawy <kmbad...@gmail.com>
Cc: TB2J <tb...@googlegroups.com>
Subject: Re: Strange Magnetic moment values
Khaled Badawy
Jul 8, 2025, 2:32:29 AMJul 8
to TB2J
I fixed the problem so I wanted to share the solution in case someone faces the same issue. The problem is tricky because wannier90 does not realize (without the guiding_centers option) that the monolayer is in the center of the simulation box. So the spreads become extremely high and can be mistaken for a wrong energy range.
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