element(s): ['S'] AFLOW prototype label: A_aP28_2_14i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.9495', '0.38087087', '0.66776388', '78.9845', '85.203', '99.0303', '0.34877149', '0.67012133', '0.43139547', '0.27788038', '0.92336109', '0.44455277', '0.14946637', '0.80460175', '0.44226791', '0.090202254', '0.68177284', '0.627937', '0.06821847', '0.96032517', '0.7024663', '0.16301686', '0.023608159', '0.81866969', '0.11044906', '0.88461589', '0.0060881321', '0.11921806', '0.5432287', '0.054612382', '0.22200822', '0.50493062', '0.15723622', '0.3213629', '0.43182586', '0.044584447', '0.41512629', '0.71870169', '0.98363782', '0.40407461', '0.87923222', '0.79876763', '0.46279487', '0.7075716', '0.67615922', '0.36604841', '0.50358933', '0.61304861'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.34877149 0.67012133 0.43139547] [0.27788038 0.92336109 0.44455277] [0.14946637 0.80460175 0.44226791] [0.09020225 0.68177284 0.627937 ] [0.06821847 0.96032517 0.7024663 ] [0.16301686 0.02360816 0.81866969] [0.11044906 0.88461589 0.00608813] [0.11921806 0.5432287 0.05461238] [0.22200822 0.50493062 0.15723622] [0.3213629 0.43182586 0.04458445] [0.41512629 0.71870169 0.98363782] [0.40407461 0.87923222 0.79876763] [0.46279487 0.7075716 0.67615922] [0.36604841 0.50358933 0.61304861]] spacegroup = 2 cell = [[15.9495, 0, 0], [-0.95346527292642, 5.9994069759705, 0], [0.89065516610164, 2.2021281205189, 10.382221119101]] ========================================= Step Time Energy fmax BFGS: 0 15:00:02 72.124142 4.503522 BFGS: 1 15:00:02 66.438996 4.101847 BFGS: 2 15:00:02 61.274102 3.717548 BFGS: 3 15:00:02 56.590806 3.388909 BFGS: 4 15:00:02 52.403897 3.099033 BFGS: 5 15:00:02 48.668847 2.830093 BFGS: 6 15:00:02 45.350807 2.680410 BFGS: 7 15:00:02 42.485955 2.624911 BFGS: 8 15:00:02 40.058981 2.587741 BFGS: 9 15:00:02 38.000365 2.552684 BFGS: 10 15:00:02 36.240219 2.518580 BFGS: 11 15:00:02 34.723798 2.487645 BFGS: 12 15:00:02 33.410014 2.459569 BFGS: 13 15:00:02 32.265401 2.432304 BFGS: 14 15:00:02 31.261704 2.404887 BFGS: 15 15:00:02 30.375801 2.376975 BFGS: 16 15:00:02 29.588806 2.348406 BFGS: 17 15:00:02 28.885088 2.319161 BFGS: 18 15:00:02 28.251602 2.289486 BFGS: 19 15:00:02 27.677282 2.260154 BFGS: 20 15:00:02 27.152476 2.232615 BFGS: 21 15:00:02 26.668680 2.207627 BFGS: 22 15:00:02 26.219030 2.183645 BFGS: 23 15:00:02 25.798228 2.160304 BFGS: 24 15:00:02 25.401894 2.137771 BFGS: 25 15:00:02 25.026410 2.115895 BFGS: 26 15:00:02 24.668785 2.094403 BFGS: 27 15:00:02 24.326357 2.073245 BFGS: 28 15:00:02 23.996641 2.052427 BFGS: 29 15:00:02 23.677504 2.031932 BFGS: 30 15:00:02 23.367435 2.011746 BFGS: 31 15:00:02 23.065303 1.991884 BFGS: 32 15:00:02 22.770135 1.972360 BFGS: 33 15:00:02 22.481082 1.953179 BFGS: 34 15:00:02 22.197426 1.934333 BFGS: 35 15:00:02 21.918564 1.915811 BFGS: 36 15:00:02 21.643998 1.897580 BFGS: 37 15:00:02 21.373360 1.879591 BFGS: 38 15:00:02 21.106364 1.861840 BFGS: 39 15:00:02 20.842746 1.844340 BFGS: 40 15:00:02 20.582254 1.827105 BFGS: 41 15:00:02 20.324642 1.810148 BFGS: 42 15:00:02 20.069675 1.793483 BFGS: 43 15:00:02 19.817139 1.777113 BFGS: 44 15:00:02 19.566846 1.761026 BFGS: 45 15:00:02 19.318632 1.745209 BFGS: 46 15:00:02 19.072338 1.729632 BFGS: 47 15:00:02 18.827836 1.714201 BFGS: 48 15:00:02 18.585061 1.698821 BFGS: 49 15:00:02 18.343981 1.683457 BFGS: 50 15:00:02 18.104562 1.668099 BFGS: 51 15:00:02 17.866763 1.652742 BFGS: 52 15:00:02 17.630545 1.637380 BFGS: 53 15:00:02 17.395877 1.622012 BFGS: 54 15:00:02 17.162746 1.606640 BFGS: 55 15:00:02 16.931159 1.591270 BFGS: 56 15:00:02 16.701128 1.575916 BFGS: 57 15:00:02 16.472666 1.560595 BFGS: 58 15:00:02 16.245786 1.545328 BFGS: 59 15:00:02 16.020500 1.530141 BFGS: 60 15:00:02 15.796820 1.515056 BFGS: 61 15:00:02 15.574758 1.500088 BFGS: 62 15:00:02 15.354326 1.485232 BFGS: 63 15:00:02 15.135538 1.470451 BFGS: 64 15:00:02 14.918409 1.455682 BFGS: 65 15:00:02 14.702956 1.440870 BFGS: 66 15:00:02 14.489194 1.425998 BFGS: 67 15:00:02 14.277134 1.411062 BFGS: 68 15:00:02 14.066788 1.396112 BFGS: 69 15:00:02 13.858164 1.382627 BFGS: 70 15:00:02 13.651268 1.369029 BFGS: 71 15:00:02 13.446104 1.355316 BFGS: 72 15:00:02 13.242673 1.341482 BFGS: 73 15:00:02 13.040970 1.327523 BFGS: 74 15:00:02 12.840989 1.313441 BFGS: 75 15:00:02 12.642723 1.299245 BFGS: 76 15:00:02 12.446162 1.284955 BFGS: 77 15:00:02 12.251299 1.270584 BFGS: 78 15:00:02 12.058120 1.256135 BFGS: 79 15:00:02 11.866608 1.241598 BFGS: 80 15:00:02 11.676741 1.226961 BFGS: 81 15:00:02 11.488494 1.212206 BFGS: 82 15:00:02 11.301847 1.197313 BFGS: 83 15:00:02 11.116781 1.182270 BFGS: 84 15:00:02 10.933279 1.167071 BFGS: 85 15:00:02 10.751322 1.151719 BFGS: 86 15:00:02 10.570892 1.136218 BFGS: 87 15:00:03 10.391970 1.120578 BFGS: 88 15:00:03 10.214542 1.104808 BFGS: 89 15:00:03 10.038596 1.088922 BFGS: 90 15:00:03 9.864120 1.073193 BFGS: 91 15:00:03 9.691107 1.058496 BFGS: 92 15:00:03 9.519552 1.043845 BFGS: 93 15:00:03 9.349450 1.029273 BFGS: 94 15:00:03 9.180795 1.014814 BFGS: 95 15:00:03 9.013584 1.000509 BFGS: 96 15:00:03 8.847810 0.986411 BFGS: 97 15:00:03 8.683473 0.972568 BFGS: 98 15:00:03 8.520576 0.958996 BFGS: 99 15:00:03 8.359130 0.945644 BFGS: 100 15:00:03 8.199144 0.932411 BFGS: 101 15:00:03 8.040623 0.919215 BFGS: 102 15:00:03 7.883561 0.906046 BFGS: 103 15:00:03 7.727958 0.892915 BFGS: 104 15:00:03 7.573822 0.879836 BFGS: 105 15:00:03 7.421163 0.866815 BFGS: 106 15:00:03 7.269999 0.853858 BFGS: 107 15:00:03 7.120349 0.840967 BFGS: 108 15:00:03 6.972234 0.828145 BFGS: 109 15:00:03 6.825674 0.815390 BFGS: 110 15:00:03 6.680688 0.802705 BFGS: 111 15:00:03 6.537293 0.790093 BFGS: 112 15:00:03 6.395505 0.777559 BFGS: 113 15:00:03 6.255339 0.768849 BFGS: 114 15:00:03 6.116809 0.768708 BFGS: 115 15:00:03 5.979921 0.768136 BFGS: 116 15:00:03 5.844681 0.767075 BFGS: 117 15:00:03 5.711088 0.765441 BFGS: 118 15:00:03 5.579135 0.763130 BFGS: 119 15:00:03 5.448813 0.760013 BFGS: 120 15:00:03 5.320108 0.755957 BFGS: 121 15:00:03 5.193004 0.750844 BFGS: 122 15:00:03 5.067484 0.744617 BFGS: 123 15:00:03 4.943530 0.737340 BFGS: 124 15:00:03 4.821125 0.729254 BFGS: 125 15:00:03 4.700255 0.720729 BFGS: 126 15:00:03 4.580904 0.712049 BFGS: 127 15:00:03 4.463053 0.703299 BFGS: 128 15:00:03 4.346685 0.694485 BFGS: 129 15:00:03 4.231789 0.685604 BFGS: 130 15:00:03 4.118355 0.676650 BFGS: 131 15:00:03 4.006379 0.667618 BFGS: 132 15:00:03 3.895858 0.658502 BFGS: 133 15:00:03 3.786795 0.649297 BFGS: 134 15:00:03 3.679194 0.639994 BFGS: 135 15:00:03 3.573055 0.630586 BFGS: 136 15:00:03 3.468381 0.621062 BFGS: 137 15:00:03 3.365173 0.611413 BFGS: 138 15:00:03 3.263429 0.601627 BFGS: 139 15:00:03 3.163150 0.591693 BFGS: 140 15:00:03 3.064335 0.581598 BFGS: 141 15:00:03 2.966986 0.571328 BFGS: 142 15:00:03 2.871102 0.560871 BFGS: 143 15:00:03 2.776689 0.550213 BFGS: 144 15:00:03 2.683751 0.539341 BFGS: 145 15:00:03 2.592301 0.528242 BFGS: 146 15:00:03 2.502355 0.516901 BFGS: 147 15:00:03 2.413931 0.505303 BFGS: 148 15:00:03 2.327046 0.493431 BFGS: 149 15:00:03 2.241715 0.481265 BFGS: 150 15:00:03 2.157956 0.468788 BFGS: 151 15:00:03 2.075782 0.455983 BFGS: 152 15:00:03 1.995210 0.442833 BFGS: 153 15:00:03 1.916253 0.429325 BFGS: 154 15:00:03 1.838922 0.415446 BFGS: 155 15:00:03 1.763229 0.401190 BFGS: 156 15:00:03 1.689182 0.390886 BFGS: 157 15:00:03 1.616790 0.385933 BFGS: 158 15:00:03 1.546060 0.380829 BFGS: 159 15:00:03 1.477000 0.375580 BFGS: 160 15:00:03 1.409620 0.370195 BFGS: 161 15:00:03 1.343936 0.364677 BFGS: 162 15:00:03 1.279975 0.359023 BFGS: 163 15:00:03 1.217764 0.353218 BFGS: 164 15:00:03 1.157329 0.347244 BFGS: 165 15:00:03 1.098688 0.341078 BFGS: 166 15:00:03 1.041855 0.334694 BFGS: 167 15:00:03 0.986836 0.328065 BFGS: 168 15:00:03 0.933630 0.321159 BFGS: 169 15:00:03 0.882227 0.313940 BFGS: 170 15:00:03 0.832609 0.308520 BFGS: 171 15:00:03 0.784751 0.304340 BFGS: 172 15:00:03 0.738621 0.300036 BFGS: 173 15:00:03 0.694184 0.295593 BFGS: 174 15:00:03 0.651403 0.290995 BFGS: 175 15:00:03 0.610245 0.286221 BFGS: 176 15:00:03 0.570676 0.281246 BFGS: 177 15:00:03 0.532662 0.276039 BFGS: 178 15:00:03 0.496172 0.270572 BFGS: 179 15:00:03 0.461180 0.264811 BFGS: 180 15:00:03 0.427668 0.258724 BFGS: 181 15:00:03 0.395628 0.252278 BFGS: 182 15:00:03 0.365058 0.245439 BFGS: 183 15:00:03 0.335957 0.238171 BFGS: 184 15:00:03 0.308323 0.230433 BFGS: 185 15:00:03 0.282151 0.222181 BFGS: 186 15:00:03 0.257437 0.213367 BFGS: 187 15:00:03 0.234174 0.203935 BFGS: 188 15:00:03 0.212353 0.193828 BFGS: 189 15:00:03 0.191963 0.182984 BFGS: 190 15:00:03 0.172987 0.171340 BFGS: 191 15:00:03 0.155405 0.158842 BFGS: 192 15:00:03 0.139186 0.145448 BFGS: 193 15:00:03 0.124293 0.131154 BFGS: 194 15:00:03 0.110677 0.117338 BFGS: 195 15:00:03 0.098286 0.111182 BFGS: 196 15:00:03 0.087059 0.107631 BFGS: 197 15:00:03 0.076930 0.105111 BFGS: 198 15:00:03 0.067819 0.102238 BFGS: 199 15:00:03 0.059641 0.098990 BFGS: 200 15:00:03 0.052308 0.095356 BFGS: 201 15:00:03 0.045731 0.091335 BFGS: 202 15:00:03 0.039830 0.086941 BFGS: 203 15:00:03 0.034529 0.082199 BFGS: 204 15:00:03 0.029762 0.077156 BFGS: 205 15:00:03 0.025475 0.071876 BFGS: 206 15:00:03 0.021634 0.066425 BFGS: 207 15:00:03 0.018220 0.060850 BFGS: 208 15:00:03 0.015210 0.055198 BFGS: 209 15:00:03 0.012582 0.049527 BFGS: 210 15:00:03 0.010309 0.043907 BFGS: 211 15:00:03 0.008363 0.038423 BFGS: 212 15:00:03 0.006714 0.033167 BFGS: 213 15:00:03 0.005332 0.028237 BFGS: 214 15:00:03 0.004188 0.023727 BFGS: 215 15:00:03 0.003252 0.021168 BFGS: 216 15:00:03 0.002499 0.019119 BFGS: 217 15:00:03 0.001904 0.017746 BFGS: 218 15:00:03 0.001443 0.016703 BFGS: 219 15:00:03 0.001090 0.015739 BFGS: 220 15:00:03 0.000823 0.014755 BFGS: 221 15:00:03 0.000623 0.013702 BFGS: 222 15:00:03 0.000474 0.012577 BFGS: 223 15:00:03 0.000362 0.011404 BFGS: 224 15:00:03 0.000278 0.010222 BFGS: 225 15:00:03 0.000216 0.009070 BFGS: 226 15:00:03 0.000169 0.007975 BFGS: 227 15:00:03 0.000133 0.006956 BFGS: 228 15:00:03 0.000106 0.006025 BFGS: 229 15:00:03 0.000084 0.005186 BFGS: 230 15:00:03 0.000067 0.004440 BFGS: 231 15:00:03 0.000053 0.003783 BFGS: 232 15:00:03 0.000042 0.003208 BFGS: 233 15:00:03 0.000033 0.002707 BFGS: 234 15:00:03 0.000026 0.002270 BFGS: 235 15:00:03 0.000020 0.001890 BFGS: 236 15:00:03 0.000015 0.001558 BFGS: 237 15:00:03 0.000012 0.001270 BFGS: 238 15:00:03 0.000009 0.001021 BFGS: 239 15:00:03 0.000006 0.000807 BFGS: 240 15:00:03 0.000005 0.000626 BFGS: 241 15:00:03 0.000003 0.000475 BFGS: 242 15:00:03 0.000002 0.000351 BFGS: 243 15:00:03 0.000002 0.000252 BFGS: 244 15:00:03 0.000001 0.000175 BFGS: 245 15:00:03 0.000001 0.000117 BFGS: 246 15:00:03 0.000000 0.000075 BFGS: 247 15:00:03 0.000000 0.000045 BFGS: 248 15:00:03 0.000000 0.000026 BFGS: 249 15:00:03 0.000000 0.000013 BFGS: 250 15:00:03 0.000000 0.000006 BFGS: 251 15:00:03 0.000000 0.000003 BFGS: 252 15:00:03 0.000000 0.000001 BFGS: 253 15:00:03 0.000000 0.000001 BFGS: 254 15:00:04 0.000000 0.000000 BFGS: 255 15:00:04 0.000000 0.000000 BFGS: 256 15:00:04 0.000000 0.000000 BFGS: 257 15:00:04 0.000000 0.000000 BFGS: 258 15:00:04 0.000000 0.000000 BFGS: 259 15:00:04 0.000000 0.000000 Minimization converged after 259 steps. Maximum force component: 4.717329886609513e-09 eV/Angstrom Maximum stress component: 1.3737505057506944e-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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.37287325 0.76990503 0.37236198] [0.62712675 0.23009497 0.62763802] [0.27358252 0.11870225 0.54319301] [0.72641748 0.88129775 0.45680699] [0.14562557 0.73315343 0.40089489] [0.85437443 0.26684657 0.59910511] [0.10687397 0.38678146 0.68111858] [0.89312603 0.61321854 0.31888142] [0.04168748 0.87264913 0.65130874] [0.95831252 0.12735087 0.34869126] [0.18698735 0.00366361 0.85074646] [0.81301265 0.99633639 0.14925354] [0.05539229 0.8918325 0.10901968] [0.94460771 0.1081675 0.89098032] [0.10862596 0.46064497 0.99418641] [0.89137404 0.53935503 0.00581359] [0.15810606 0.26399507 0.27161184] [0.84189394 0.73600493 0.72838816] [0.29237077 0.91906501 0.09514657] [0.70762923 0.08093499 0.90485343] [0.47147851 0.732609 0.04792204] [0.52852149 0.267391 0.95207796] [0.41656582 0.09498609 0.74558737] [0.58343418 0.90501391 0.25441263] [0.5141077 0.71414744 0.60323093] [0.4858923 0.28585256 0.39676907] [0.299436 0.63318654 0.68840579] [0.700564 0.36681346 0.31159421]] cellpar = Cell([[22.896243919234223, -0.2803755669430419, 0.12081152340822823], [-1.4750224744044553, 8.73646746598171, 0.05263283420123313], [1.3198430808054697, 3.287147741386364, 14.724889725401448]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.71732989e-09 9.76766899e-10 -1.21892422e-09] [-4.71732989e-09 -9.76766899e-10 1.21892422e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.71732989e-09 9.76766899e-10 -1.21892422e-09] [-4.71732989e-09 -9.76766899e-10 1.21892422e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.37375051e-11 -5.88975510e-13 -9.17209997e-13 7.34992670e-13 3.54967280e-12 -2.84447782e-12] energy per atom = 3.313966599665267e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0