element(s): ['S'] AFLOW prototype label: A_hP18_143_6d Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9987', '0.48694846', '0.4402226', '0.55927412', '0.93389296', '0.57133261', '0.64134763', '0.21791859', '0.39658762', '0.32772842', '0.46316615', '0.45274589', '0.375669', '0.82080451', '0.79046428', '0.95552937', '0.44982258', '0.1023207', '0.2494633', '0.12839522'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.4402226 0.55927412 0.93389296] [0.57133261 0.64134763 0.21791859] [0.39658762 0.32772842 0.46316615] [0.45274589 0.375669 0.82080451] [0.79046428 0.95552937 0.44982258] [0.1023207 0.2494633 0.12839522]] spacegroup = 143 cell = [[10.9987, 0, 0], [-5.49935, 9.5251536086039, 0], [0, 0, 5.3558]] ========================================= Step Time Energy fmax BFGS: 0 16:51:25 50.152606 4.709466 BFGS: 1 16:51:25 47.062491 4.464120 BFGS: 2 16:51:25 44.312637 4.258689 BFGS: 3 16:51:25 41.852706 4.085532 BFGS: 4 16:51:25 39.650302 3.938732 BFGS: 5 16:51:25 37.674576 3.809406 BFGS: 6 16:51:25 35.896148 3.693491 BFGS: 7 16:51:25 34.289243 3.588544 BFGS: 8 16:51:25 32.831718 3.492704 BFGS: 9 16:51:25 31.504612 3.404512 BFGS: 10 16:51:25 30.291804 3.324080 BFGS: 11 16:51:25 29.180917 3.253451 BFGS: 12 16:51:25 28.162717 3.189756 BFGS: 13 16:51:25 27.227244 3.129989 BFGS: 14 16:51:25 26.364522 3.072711 BFGS: 15 16:51:25 25.565691 3.017253 BFGS: 16 16:51:25 24.823227 2.963230 BFGS: 17 16:51:25 24.130820 2.910357 BFGS: 18 16:51:25 23.483176 2.858394 BFGS: 19 16:51:25 22.875830 2.807141 BFGS: 20 16:51:25 22.304996 2.756449 BFGS: 21 16:51:25 21.767433 2.706242 BFGS: 22 16:51:25 21.260336 2.656555 BFGS: 23 16:51:25 20.781236 2.607566 BFGS: 24 16:51:25 20.327920 2.559620 BFGS: 25 16:51:25 19.898349 2.513181 BFGS: 26 16:51:25 19.490614 2.468636 BFGS: 27 16:51:25 19.102917 2.426067 BFGS: 28 16:51:25 18.733531 2.385587 BFGS: 29 16:51:25 18.380634 2.347791 BFGS: 30 16:51:25 18.042165 2.313188 BFGS: 31 16:51:25 17.715853 2.281431 BFGS: 32 16:51:25 17.399698 2.250933 BFGS: 33 16:51:25 17.092580 2.220472 BFGS: 34 16:51:25 16.793885 2.189860 BFGS: 35 16:51:25 16.503086 2.159083 BFGS: 36 16:51:25 16.219716 2.128156 BFGS: 37 16:51:25 15.943364 2.097119 BFGS: 38 16:51:25 15.673675 2.066040 BFGS: 39 16:51:25 15.410343 2.035030 BFGS: 40 16:51:25 15.153096 2.004247 BFGS: 41 16:51:25 14.901679 1.973924 BFGS: 42 16:51:25 14.655832 1.944384 BFGS: 43 16:51:25 14.415246 1.916069 BFGS: 44 16:51:25 14.179522 1.889522 BFGS: 45 16:51:25 13.948126 1.865270 BFGS: 46 16:51:25 13.720408 1.843395 BFGS: 47 16:51:25 13.495787 1.822887 BFGS: 48 16:51:25 13.273991 1.802601 BFGS: 49 16:51:25 13.054926 1.782376 BFGS: 50 16:51:25 12.838517 1.762216 BFGS: 51 16:51:25 12.624691 1.742125 BFGS: 52 16:51:25 12.413374 1.722109 BFGS: 53 16:51:25 12.204487 1.702177 BFGS: 54 16:51:25 11.997946 1.682342 BFGS: 55 16:51:25 11.793652 1.662620 BFGS: 56 16:51:25 11.591498 1.643028 BFGS: 57 16:51:25 11.391370 1.623576 BFGS: 58 16:51:25 11.193163 1.604252 BFGS: 59 16:51:25 10.996805 1.585027 BFGS: 60 16:51:25 10.802270 1.565873 BFGS: 61 16:51:25 10.609556 1.546776 BFGS: 62 16:51:25 10.418671 1.527723 BFGS: 63 16:51:25 10.229623 1.508696 BFGS: 64 16:51:25 10.042428 1.489675 BFGS: 65 16:51:25 9.857102 1.470635 BFGS: 66 16:51:25 9.673664 1.451550 BFGS: 67 16:51:25 9.492136 1.432388 BFGS: 68 16:51:25 9.312539 1.413114 BFGS: 69 16:51:25 9.134897 1.393692 BFGS: 70 16:51:25 8.959232 1.374084 BFGS: 71 16:51:25 8.785564 1.354253 BFGS: 72 16:51:25 8.613914 1.334165 BFGS: 73 16:51:25 8.444296 1.313793 BFGS: 74 16:51:25 8.276722 1.293125 BFGS: 75 16:51:25 8.111195 1.272162 BFGS: 76 16:51:25 7.947714 1.250936 BFGS: 77 16:51:25 7.786269 1.229510 BFGS: 78 16:51:25 7.626839 1.207997 BFGS: 79 16:51:25 7.469398 1.186565 BFGS: 80 16:51:25 7.313911 1.165448 BFGS: 81 16:51:25 7.160338 1.144937 BFGS: 82 16:51:25 7.008644 1.125354 BFGS: 83 16:51:25 6.858797 1.106968 BFGS: 84 16:51:25 6.710785 1.089827 BFGS: 85 16:51:25 6.564614 1.073578 BFGS: 86 16:51:25 6.420302 1.057599 BFGS: 87 16:51:25 6.277850 1.041558 BFGS: 88 16:51:25 6.137241 1.025418 BFGS: 89 16:51:25 5.998459 1.009182 BFGS: 90 16:51:25 5.861488 0.992857 BFGS: 91 16:51:25 5.726318 0.976462 BFGS: 92 16:51:25 5.592941 0.960023 BFGS: 93 16:51:25 5.461340 0.943575 BFGS: 94 16:51:25 5.331496 0.927158 BFGS: 95 16:51:25 5.203381 0.910824 BFGS: 96 16:51:25 5.076961 0.894626 BFGS: 97 16:51:25 4.952198 0.878625 BFGS: 98 16:51:25 4.829049 0.862879 BFGS: 99 16:51:25 4.707476 0.847447 BFGS: 100 16:51:25 4.587445 0.832376 BFGS: 101 16:51:25 4.468944 0.817700 BFGS: 102 16:51:25 4.351985 0.803434 BFGS: 103 16:51:25 4.236603 0.789586 BFGS: 104 16:51:25 4.122834 0.776157 BFGS: 105 16:51:25 4.010721 0.763136 BFGS: 106 16:51:25 3.900308 0.750505 BFGS: 107 16:51:25 3.791640 0.738241 BFGS: 108 16:51:25 3.684762 0.726328 BFGS: 109 16:51:25 3.579721 0.714766 BFGS: 110 16:51:25 3.476567 0.703568 BFGS: 111 16:51:25 3.375351 0.692740 BFGS: 112 16:51:25 3.276128 0.682257 BFGS: 113 16:51:25 3.178953 0.672042 BFGS: 114 16:51:25 3.083880 0.661973 BFGS: 115 16:51:25 2.990954 0.651932 BFGS: 116 16:51:25 2.900213 0.641858 BFGS: 117 16:51:25 2.811690 0.631738 BFGS: 118 16:51:25 2.725417 0.621564 BFGS: 119 16:51:25 2.641425 0.611334 BFGS: 120 16:51:25 2.559741 0.601044 BFGS: 121 16:51:25 2.480385 0.590696 BFGS: 122 16:51:25 2.403364 0.580296 BFGS: 123 16:51:25 2.328672 0.569853 BFGS: 124 16:51:25 2.256281 0.559386 BFGS: 125 16:51:25 2.186139 0.548920 BFGS: 126 16:51:25 2.118167 0.538492 BFGS: 127 16:51:25 2.052261 0.528149 BFGS: 128 16:51:25 1.988299 0.517947 BFGS: 129 16:51:25 1.926152 0.507946 BFGS: 130 16:51:25 1.865696 0.498200 BFGS: 131 16:51:25 1.806835 0.488743 BFGS: 132 16:51:25 1.749514 0.479568 BFGS: 133 16:51:25 1.693698 0.470620 BFGS: 134 16:51:25 1.639366 0.461802 BFGS: 135 16:51:25 1.586506 0.452998 BFGS: 136 16:51:25 1.535119 0.444123 BFGS: 137 16:51:25 1.485213 0.435140 BFGS: 138 16:51:25 1.436797 0.426029 BFGS: 139 16:51:25 1.389880 0.416779 BFGS: 140 16:51:25 1.344466 0.407386 BFGS: 141 16:51:25 1.300557 0.397865 BFGS: 142 16:51:25 1.258148 0.388252 BFGS: 143 16:51:25 1.217221 0.378613 BFGS: 144 16:51:25 1.177747 0.369044 BFGS: 145 16:51:25 1.139681 0.359670 BFGS: 146 16:51:25 1.102965 0.350646 BFGS: 147 16:51:25 1.067523 0.342156 BFGS: 148 16:51:25 1.033270 0.334389 BFGS: 149 16:51:25 1.000110 0.327508 BFGS: 150 16:51:26 0.967952 0.321588 BFGS: 151 16:51:26 0.936715 0.316545 BFGS: 152 16:51:26 0.906349 0.312162 BFGS: 153 16:51:26 0.876823 0.308268 BFGS: 154 16:51:26 0.848116 0.304744 BFGS: 155 16:51:26 0.820215 0.301422 BFGS: 156 16:51:26 0.793110 0.298148 BFGS: 157 16:51:26 0.766797 0.294867 BFGS: 158 16:51:26 0.741273 0.291572 BFGS: 159 16:51:26 0.716535 0.288266 BFGS: 160 16:51:26 0.692583 0.284950 BFGS: 161 16:51:26 0.669416 0.281626 BFGS: 162 16:51:26 0.647032 0.278297 BFGS: 163 16:51:26 0.625429 0.274967 BFGS: 164 16:51:26 0.604599 0.271642 BFGS: 165 16:51:26 0.584535 0.268327 BFGS: 166 16:51:26 0.565221 0.265029 BFGS: 167 16:51:26 0.546635 0.261754 BFGS: 168 16:51:26 0.528750 0.258507 BFGS: 169 16:51:26 0.511530 0.255287 BFGS: 170 16:51:26 0.494937 0.252089 BFGS: 171 16:51:26 0.478928 0.248896 BFGS: 172 16:51:26 0.463467 0.245691 BFGS: 173 16:51:26 0.448520 0.242464 BFGS: 174 16:51:26 0.434058 0.239215 BFGS: 175 16:51:26 0.420049 0.235947 BFGS: 176 16:51:26 0.406465 0.232666 BFGS: 177 16:51:26 0.393277 0.229375 BFGS: 178 16:51:26 0.380454 0.226081 BFGS: 179 16:51:26 0.367968 0.222788 BFGS: 180 16:51:26 0.355793 0.219503 BFGS: 181 16:51:26 0.343903 0.216233 BFGS: 182 16:51:26 0.332274 0.212982 BFGS: 183 16:51:26 0.320883 0.209757 BFGS: 184 16:51:26 0.309711 0.206562 BFGS: 185 16:51:26 0.298737 0.203397 BFGS: 186 16:51:26 0.287946 0.200263 BFGS: 187 16:51:26 0.277321 0.197153 BFGS: 188 16:51:26 0.266851 0.194056 BFGS: 189 16:51:26 0.256528 0.190958 BFGS: 190 16:51:26 0.246347 0.187841 BFGS: 191 16:51:26 0.236309 0.184694 BFGS: 192 16:51:26 0.226414 0.181511 BFGS: 193 16:51:26 0.216664 0.178288 BFGS: 194 16:51:26 0.207062 0.175023 BFGS: 195 16:51:26 0.197609 0.171713 BFGS: 196 16:51:26 0.188308 0.168357 BFGS: 197 16:51:26 0.179163 0.164950 BFGS: 198 16:51:26 0.170175 0.161491 BFGS: 199 16:51:26 0.161348 0.157977 BFGS: 200 16:51:26 0.152686 0.154403 BFGS: 201 16:51:26 0.144192 0.150768 BFGS: 202 16:51:26 0.135871 0.147066 BFGS: 203 16:51:26 0.127727 0.143296 BFGS: 204 16:51:26 0.119766 0.139452 BFGS: 205 16:51:26 0.111991 0.135531 BFGS: 206 16:51:26 0.104409 0.131528 BFGS: 207 16:51:26 0.097026 0.127440 BFGS: 208 16:51:26 0.089849 0.123261 BFGS: 209 16:51:26 0.082884 0.118987 BFGS: 210 16:51:26 0.076140 0.114613 BFGS: 211 16:51:26 0.069624 0.110133 BFGS: 212 16:51:26 0.063344 0.105543 BFGS: 213 16:51:26 0.057311 0.100838 BFGS: 214 16:51:26 0.051534 0.096013 BFGS: 215 16:51:26 0.046023 0.091064 BFGS: 216 16:51:26 0.040789 0.085989 BFGS: 217 16:51:26 0.035842 0.080786 BFGS: 218 16:51:26 0.031193 0.075455 BFGS: 219 16:51:26 0.026854 0.069999 BFGS: 220 16:51:26 0.022836 0.064427 BFGS: 221 16:51:26 0.019147 0.058750 BFGS: 222 16:51:26 0.015797 0.052988 BFGS: 223 16:51:26 0.012793 0.047169 BFGS: 224 16:51:26 0.010139 0.041334 BFGS: 225 16:51:26 0.007835 0.035537 BFGS: 226 16:51:26 0.005880 0.029847 BFGS: 227 16:51:26 0.004263 0.024353 BFGS: 228 16:51:26 0.002969 0.019164 BFGS: 229 16:51:26 0.001975 0.014405 BFGS: 230 16:51:26 0.001249 0.010208 BFGS: 231 16:51:26 0.000751 0.008230 BFGS: 232 16:51:26 0.000435 0.007460 BFGS: 233 16:51:26 0.000252 0.006652 BFGS: 234 16:51:26 0.000154 0.005811 BFGS: 235 16:51:26 0.000103 0.004952 BFGS: 236 16:51:26 0.000074 0.004115 BFGS: 237 16:51:26 0.000055 0.003344 BFGS: 238 16:51:26 0.000040 0.002664 BFGS: 239 16:51:26 0.000029 0.002080 BFGS: 240 16:51:26 0.000021 0.001590 BFGS: 241 16:51:26 0.000014 0.001186 BFGS: 242 16:51:26 0.000009 0.000860 BFGS: 243 16:51:26 0.000006 0.000604 BFGS: 244 16:51:26 0.000004 0.000409 BFGS: 245 16:51:26 0.000002 0.000266 BFGS: 246 16:51:26 0.000001 0.000164 BFGS: 247 16:51:26 0.000001 0.000096 BFGS: 248 16:51:26 0.000000 0.000052 BFGS: 249 16:51:26 0.000000 0.000026 BFGS: 250 16:51:26 0.000000 0.000012 BFGS: 251 16:51:26 0.000000 0.000006 BFGS: 252 16:51:26 0.000000 0.000003 BFGS: 253 16:51:26 0.000000 0.000001 BFGS: 254 16:51:26 0.000000 0.000001 BFGS: 255 16:51:26 0.000000 0.000000 BFGS: 256 16:51:26 0.000000 0.000000 BFGS: 257 16:51:26 0.000000 0.000000 BFGS: 258 16:51:26 0.000000 0.000000 BFGS: 259 16:51:26 0.000000 0.000000 BFGS: 260 16:51:26 0.000000 0.000000 Minimization converged after 260 steps. Maximum force component: 4.559772542168815e-09 eV/Angstrom Maximum stress component: 1.3251597594880811e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.24083418 0.40370507 0.92371735] [0.59629493 0.83712911 0.92371735] [0.16287089 0.75916582 0.92371735] [0.55713938 0.64848369 0.54601141] [0.35151631 0.90865569 0.54601141] [0.09134431 0.44286062 0.54601141] [0.47198686 0.19436295 0.25002544] [0.80563705 0.27762391 0.25002544] [0.72237609 0.52801314 0.25002544] [0.46031681 0.23624343 0.75346073] [0.76375657 0.22407339 0.75346073] [0.77592661 0.53968319 0.75346073] [0.8323813 0.99686131 0.49674364] [0.00313869 0.83551999 0.49674364] [0.16448001 0.1676187 0.49674364] [0.97537826 0.15227977 0.04404144] [0.84772023 0.82309849 0.04404144] [0.17690151 0.02462174 0.04404144]] cellpar = Cell([[16.861131714975716, 5.262205122583101e-12, 1.1199827079984474e-37], [-8.430565857492423, 14.602168401721812, 1.8100051987841946e-36], [5.349109341443409e-38, -4.216952843411282e-37, 9.155215284452051]]) forces = [[ 2.46554718e-009 3.84168748e-009 -1.15270141e-009] [-4.55977254e-009 2.14382752e-010 -1.15270141e-009] [ 2.09422536e-009 -4.05607023e-009 -1.15270141e-009] [ 2.08031010e-105 -6.16061890e-105 -7.73362496e-105] [ 4.29509742e-105 4.88191085e-105 -7.73362496e-105] [-6.37540752e-105 1.27870805e-105 -7.73362496e-105] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [-2.46554718e-009 -3.84168748e-009 1.15270141e-009] [ 4.55977254e-009 -2.14382752e-010 1.15270141e-009] [-2.09422536e-009 4.05607023e-009 1.15270141e-009]] stress = [-1.32515976e-11 -1.32515976e-11 -1.68999947e-12 -4.83865171e-49 5.76635309e-50 -8.68679241e-27] energy per atom = 7.287325224411632e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0