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 16:37:14 72.124142 4.5035 BFGS: 1 16:37:14 66.438996 4.1018 BFGS: 2 16:37:14 61.274102 3.7175 BFGS: 3 16:37:14 56.590806 3.3889 BFGS: 4 16:37:14 52.403897 3.0990 BFGS: 5 16:37:14 48.668847 2.8301 BFGS: 6 16:37:14 45.350807 2.6804 BFGS: 7 16:37:14 42.485955 2.6249 BFGS: 8 16:37:14 40.058981 2.5877 BFGS: 9 16:37:14 38.000365 2.5527 BFGS: 10 16:37:14 36.240219 2.5186 BFGS: 11 16:37:14 34.723798 2.4876 BFGS: 12 16:37:14 33.410014 2.4596 BFGS: 13 16:37:14 32.265401 2.4323 BFGS: 14 16:37:14 31.261704 2.4049 BFGS: 15 16:37:14 30.375801 2.3770 BFGS: 16 16:37:14 29.588806 2.3484 BFGS: 17 16:37:14 28.885088 2.3192 BFGS: 18 16:37:14 28.251602 2.2895 BFGS: 19 16:37:14 27.677282 2.2602 BFGS: 20 16:37:14 27.152476 2.2326 BFGS: 21 16:37:14 26.668680 2.2076 BFGS: 22 16:37:14 26.219030 2.1836 BFGS: 23 16:37:14 25.798228 2.1603 BFGS: 24 16:37:14 25.401894 2.1378 BFGS: 25 16:37:14 25.026410 2.1159 BFGS: 26 16:37:14 24.668785 2.0944 BFGS: 27 16:37:14 24.326357 2.0732 BFGS: 28 16:37:14 23.996641 2.0524 BFGS: 29 16:37:14 23.677504 2.0319 BFGS: 30 16:37:14 23.367435 2.0117 BFGS: 31 16:37:14 23.065303 1.9919 BFGS: 32 16:37:14 22.770135 1.9724 BFGS: 33 16:37:14 22.481082 1.9532 BFGS: 34 16:37:14 22.197426 1.9343 BFGS: 35 16:37:14 21.918564 1.9158 BFGS: 36 16:37:14 21.643998 1.8976 BFGS: 37 16:37:14 21.373360 1.8796 BFGS: 38 16:37:14 21.106364 1.8618 BFGS: 39 16:37:14 20.842746 1.8443 BFGS: 40 16:37:14 20.582254 1.8271 BFGS: 41 16:37:14 20.324642 1.8101 BFGS: 42 16:37:14 20.069675 1.7935 BFGS: 43 16:37:14 19.817139 1.7771 BFGS: 44 16:37:14 19.566846 1.7610 BFGS: 45 16:37:15 19.318632 1.7452 BFGS: 46 16:37:15 19.072338 1.7296 BFGS: 47 16:37:15 18.827836 1.7142 BFGS: 48 16:37:15 18.585061 1.6988 BFGS: 49 16:37:15 18.343981 1.6835 BFGS: 50 16:37:15 18.104562 1.6681 BFGS: 51 16:37:15 17.866763 1.6527 BFGS: 52 16:37:15 17.630545 1.6374 BFGS: 53 16:37:15 17.395877 1.6220 BFGS: 54 16:37:15 17.162746 1.6066 BFGS: 55 16:37:15 16.931159 1.5913 BFGS: 56 16:37:15 16.701128 1.5759 BFGS: 57 16:37:15 16.472666 1.5606 BFGS: 58 16:37:15 16.245786 1.5453 BFGS: 59 16:37:15 16.020500 1.5301 BFGS: 60 16:37:15 15.796820 1.5151 BFGS: 61 16:37:15 15.574758 1.5001 BFGS: 62 16:37:15 15.354326 1.4852 BFGS: 63 16:37:15 15.135538 1.4705 BFGS: 64 16:37:15 14.918409 1.4557 BFGS: 65 16:37:15 14.702956 1.4409 BFGS: 66 16:37:15 14.489194 1.4260 BFGS: 67 16:37:15 14.277134 1.4111 BFGS: 68 16:37:15 14.066788 1.3961 BFGS: 69 16:37:15 13.858164 1.3826 BFGS: 70 16:37:15 13.651268 1.3690 BFGS: 71 16:37:15 13.446104 1.3553 BFGS: 72 16:37:15 13.242673 1.3415 BFGS: 73 16:37:15 13.040970 1.3275 BFGS: 74 16:37:15 12.840989 1.3134 BFGS: 75 16:37:15 12.642723 1.2992 BFGS: 76 16:37:15 12.446162 1.2850 BFGS: 77 16:37:15 12.251299 1.2706 BFGS: 78 16:37:16 12.058120 1.2561 BFGS: 79 16:37:16 11.866608 1.2416 BFGS: 80 16:37:16 11.676741 1.2270 BFGS: 81 16:37:16 11.488494 1.2122 BFGS: 82 16:37:16 11.301847 1.1973 BFGS: 83 16:37:16 11.116781 1.1823 BFGS: 84 16:37:16 10.933279 1.1671 BFGS: 85 16:37:16 10.751322 1.1517 BFGS: 86 16:37:16 10.570892 1.1362 BFGS: 87 16:37:16 10.391970 1.1206 BFGS: 88 16:37:16 10.214542 1.1048 BFGS: 89 16:37:16 10.038596 1.0889 BFGS: 90 16:37:16 9.864120 1.0732 BFGS: 91 16:37:16 9.691107 1.0585 BFGS: 92 16:37:16 9.519552 1.0438 BFGS: 93 16:37:16 9.349450 1.0293 BFGS: 94 16:37:16 9.180795 1.0148 BFGS: 95 16:37:16 9.013584 1.0005 BFGS: 96 16:37:16 8.847810 0.9864 BFGS: 97 16:37:16 8.683473 0.9726 BFGS: 98 16:37:16 8.520576 0.9590 BFGS: 99 16:37:16 8.359130 0.9456 BFGS: 100 16:37:16 8.199144 0.9324 BFGS: 101 16:37:16 8.040623 0.9192 BFGS: 102 16:37:16 7.883561 0.9060 BFGS: 103 16:37:16 7.727958 0.8929 BFGS: 104 16:37:16 7.573822 0.8798 BFGS: 105 16:37:16 7.421163 0.8668 BFGS: 106 16:37:16 7.269999 0.8539 BFGS: 107 16:37:16 7.120349 0.8410 BFGS: 108 16:37:16 6.972234 0.8281 BFGS: 109 16:37:16 6.825674 0.8154 BFGS: 110 16:37:16 6.680688 0.8027 BFGS: 111 16:37:16 6.537293 0.7901 BFGS: 112 16:37:16 6.395505 0.7776 BFGS: 113 16:37:16 6.255339 0.7688 BFGS: 114 16:37:16 6.116809 0.7687 BFGS: 115 16:37:16 5.979921 0.7681 BFGS: 116 16:37:16 5.844681 0.7671 BFGS: 117 16:37:16 5.711088 0.7654 BFGS: 118 16:37:16 5.579135 0.7631 BFGS: 119 16:37:16 5.448813 0.7600 BFGS: 120 16:37:16 5.320108 0.7560 BFGS: 121 16:37:16 5.193004 0.7508 BFGS: 122 16:37:16 5.067484 0.7446 BFGS: 123 16:37:16 4.943530 0.7373 BFGS: 124 16:37:16 4.821125 0.7293 BFGS: 125 16:37:16 4.700255 0.7207 BFGS: 126 16:37:16 4.580904 0.7120 BFGS: 127 16:37:16 4.463053 0.7033 BFGS: 128 16:37:16 4.346685 0.6945 BFGS: 129 16:37:16 4.231789 0.6856 BFGS: 130 16:37:17 4.118355 0.6767 BFGS: 131 16:37:17 4.006379 0.6676 BFGS: 132 16:37:17 3.895858 0.6585 BFGS: 133 16:37:17 3.786795 0.6493 BFGS: 134 16:37:17 3.679194 0.6400 BFGS: 135 16:37:17 3.573055 0.6306 BFGS: 136 16:37:17 3.468381 0.6211 BFGS: 137 16:37:17 3.365173 0.6114 BFGS: 138 16:37:17 3.263429 0.6016 BFGS: 139 16:37:17 3.163150 0.5917 BFGS: 140 16:37:17 3.064335 0.5816 BFGS: 141 16:37:17 2.966986 0.5713 BFGS: 142 16:37:17 2.871102 0.5609 BFGS: 143 16:37:17 2.776689 0.5502 BFGS: 144 16:37:17 2.683751 0.5393 BFGS: 145 16:37:17 2.592301 0.5282 BFGS: 146 16:37:17 2.502355 0.5169 BFGS: 147 16:37:17 2.413931 0.5053 BFGS: 148 16:37:17 2.327046 0.4934 BFGS: 149 16:37:17 2.241715 0.4813 BFGS: 150 16:37:18 2.157956 0.4688 BFGS: 151 16:37:18 2.075782 0.4560 BFGS: 152 16:37:18 1.995210 0.4428 BFGS: 153 16:37:18 1.916253 0.4293 BFGS: 154 16:37:18 1.838922 0.4154 BFGS: 155 16:37:18 1.763229 0.4012 BFGS: 156 16:37:18 1.689182 0.3909 BFGS: 157 16:37:18 1.616790 0.3859 BFGS: 158 16:37:18 1.546060 0.3808 BFGS: 159 16:37:18 1.477000 0.3756 BFGS: 160 16:37:18 1.409620 0.3702 BFGS: 161 16:37:18 1.343936 0.3647 BFGS: 162 16:37:18 1.279975 0.3590 BFGS: 163 16:37:18 1.217764 0.3532 BFGS: 164 16:37:18 1.157329 0.3472 BFGS: 165 16:37:18 1.098688 0.3411 BFGS: 166 16:37:18 1.041855 0.3347 BFGS: 167 16:37:18 0.986836 0.3281 BFGS: 168 16:37:18 0.933630 0.3212 BFGS: 169 16:37:18 0.882227 0.3139 BFGS: 170 16:37:18 0.832609 0.3085 BFGS: 171 16:37:18 0.784751 0.3043 BFGS: 172 16:37:19 0.738621 0.3000 BFGS: 173 16:37:19 0.694184 0.2956 BFGS: 174 16:37:19 0.651403 0.2910 BFGS: 175 16:37:19 0.610245 0.2862 BFGS: 176 16:37:19 0.570676 0.2812 BFGS: 177 16:37:19 0.532662 0.2760 BFGS: 178 16:37:19 0.496172 0.2706 BFGS: 179 16:37:19 0.461180 0.2648 BFGS: 180 16:37:19 0.427668 0.2587 BFGS: 181 16:37:19 0.395628 0.2523 BFGS: 182 16:37:19 0.365058 0.2454 BFGS: 183 16:37:19 0.335957 0.2382 BFGS: 184 16:37:19 0.308323 0.2304 BFGS: 185 16:37:19 0.282151 0.2222 BFGS: 186 16:37:19 0.257437 0.2134 BFGS: 187 16:37:19 0.234174 0.2039 BFGS: 188 16:37:19 0.212353 0.1938 BFGS: 189 16:37:19 0.191963 0.1830 BFGS: 190 16:37:19 0.172987 0.1713 BFGS: 191 16:37:19 0.155405 0.1588 BFGS: 192 16:37:19 0.139186 0.1454 BFGS: 193 16:37:19 0.124293 0.1312 BFGS: 194 16:37:19 0.110677 0.1173 BFGS: 195 16:37:19 0.098286 0.1112 BFGS: 196 16:37:19 0.087059 0.1076 BFGS: 197 16:37:19 0.076930 0.1051 BFGS: 198 16:37:19 0.067819 0.1022 BFGS: 199 16:37:19 0.059641 0.0990 BFGS: 200 16:37:19 0.052308 0.0954 BFGS: 201 16:37:19 0.045731 0.0913 BFGS: 202 16:37:19 0.039830 0.0869 BFGS: 203 16:37:19 0.034529 0.0822 BFGS: 204 16:37:19 0.029762 0.0772 BFGS: 205 16:37:20 0.025475 0.0719 BFGS: 206 16:37:20 0.021634 0.0664 BFGS: 207 16:37:20 0.018220 0.0609 BFGS: 208 16:37:20 0.015210 0.0552 BFGS: 209 16:37:20 0.012582 0.0495 BFGS: 210 16:37:20 0.010309 0.0439 BFGS: 211 16:37:20 0.008363 0.0384 BFGS: 212 16:37:20 0.006714 0.0332 BFGS: 213 16:37:20 0.005332 0.0282 BFGS: 214 16:37:20 0.004188 0.0237 BFGS: 215 16:37:20 0.003252 0.0212 BFGS: 216 16:37:20 0.002499 0.0191 BFGS: 217 16:37:20 0.001904 0.0177 BFGS: 218 16:37:20 0.001443 0.0167 BFGS: 219 16:37:20 0.001090 0.0157 BFGS: 220 16:37:20 0.000823 0.0148 BFGS: 221 16:37:20 0.000623 0.0137 BFGS: 222 16:37:20 0.000474 0.0126 BFGS: 223 16:37:20 0.000362 0.0114 BFGS: 224 16:37:20 0.000278 0.0102 BFGS: 225 16:37:20 0.000216 0.0091 BFGS: 226 16:37:20 0.000169 0.0080 BFGS: 227 16:37:20 0.000133 0.0070 BFGS: 228 16:37:20 0.000106 0.0060 BFGS: 229 16:37:20 0.000084 0.0052 BFGS: 230 16:37:20 0.000067 0.0044 BFGS: 231 16:37:20 0.000053 0.0038 BFGS: 232 16:37:20 0.000042 0.0032 BFGS: 233 16:37:21 0.000033 0.0027 BFGS: 234 16:37:21 0.000026 0.0023 BFGS: 235 16:37:21 0.000020 0.0019 BFGS: 236 16:37:21 0.000015 0.0016 BFGS: 237 16:37:21 0.000012 0.0013 BFGS: 238 16:37:21 0.000009 0.0010 BFGS: 239 16:37:21 0.000006 0.0008 BFGS: 240 16:37:21 0.000005 0.0006 BFGS: 241 16:37:21 0.000003 0.0005 BFGS: 242 16:37:21 0.000002 0.0004 BFGS: 243 16:37:21 0.000002 0.0003 BFGS: 244 16:37:21 0.000001 0.0002 BFGS: 245 16:37:21 0.000001 0.0001 BFGS: 246 16:37:21 0.000000 0.0001 BFGS: 247 16:37:21 0.000000 0.0000 BFGS: 248 16:37:21 0.000000 0.0000 BFGS: 249 16:37:21 0.000000 0.0000 BFGS: 250 16:37:21 0.000000 0.0000 BFGS: 251 16:37:21 0.000000 0.0000 BFGS: 252 16:37:21 0.000000 0.0000 BFGS: 253 16:37:21 0.000000 0.0000 BFGS: 254 16:37:21 0.000000 0.0000 BFGS: 255 16:37:21 0.000000 0.0000 BFGS: 256 16:37:21 0.000000 0.0000 BFGS: 257 16:37:21 0.000000 0.0000 BFGS: 258 16:37:21 0.000000 0.0000 BFGS: 259 16:37:21 0.000000 0.0000 Minimization converged after 259 steps. Maximum force component: 4.717335810445925e-09 eV/Angstrom Maximum stress component: 1.3737522328640478e-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 0.543193 ] [0.72641748 0.88129775 0.456807 ] [0.14562557 0.73315343 0.40089489] [0.85437443 0.26684657 0.59910511] [0.10687397 0.38678147 0.68111858] [0.89312603 0.61321853 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([[22.896243903483267, -0.2803755661826506, 0.12081152307898896], [-1.475022473171998, 8.736467459438341, 0.05263283422110606], [1.3198430798099288, 3.2871477390469246, 14.724889715093227]]) 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] [ 4.71733581e-09 9.76768134e-10 -1.21892575e-09] [-4.71733581e-09 -9.76768134e-10 1.21892575e-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] [ 4.71733581e-09 9.76768134e-10 -1.21892575e-09] [-4.71733581e-09 -9.76768134e-10 1.21892575e-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 = [-1.37375223e-11 -5.88976260e-13 -9.17211152e-13 7.34993601e-13 3.54967726e-12 -2.84448142e-12] energy per atom = 3.3139711741660776e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0