element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:53:21 -53.096616 5.3735 BFGS: 1 16:53:21 -53.767730 5.1525 BFGS: 2 16:53:21 -54.454284 4.9156 BFGS: 3 16:53:21 -55.104040 4.6847 BFGS: 4 16:53:21 -55.718379 4.4597 BFGS: 5 16:53:21 -56.298543 4.2403 BFGS: 6 16:53:22 -56.845665 4.0265 BFGS: 7 16:53:22 -57.360793 3.8181 BFGS: 8 16:53:22 -57.844912 3.6150 BFGS: 9 16:53:22 -58.118502 3.3941 BFGS: 10 16:53:22 -58.552249 3.2000 BFGS: 11 16:53:22 -58.572024 2.9651 BFGS: 12 16:53:22 -58.966682 2.7789 BFGS: 13 16:53:22 -59.332772 2.5977 BFGS: 14 16:53:22 -59.671194 2.4213 BFGS: 15 16:53:22 -59.982848 2.2497 BFGS: 16 16:53:22 -60.096683 2.0828 BFGS: 17 16:53:22 -60.359512 1.9209 BFGS: 18 16:53:22 -60.598341 1.7635 BFGS: 19 16:53:22 -60.449136 1.6200 BFGS: 20 16:53:22 -60.646897 1.4723 BFGS: 21 16:53:22 -60.823312 1.3288 BFGS: 22 16:53:22 -60.979239 1.1894 BFGS: 23 16:53:22 -61.115528 1.0542 BFGS: 24 16:53:22 -61.233022 0.9229 BFGS: 25 16:53:22 -61.332555 0.7956 BFGS: 26 16:53:22 -61.414959 0.6721 BFGS: 27 16:53:22 -61.481067 0.5525 BFGS: 28 16:53:22 -61.531728 0.4365 BFGS: 29 16:53:22 -61.567836 0.3243 BFGS: 30 16:53:22 -61.590390 0.2157 BFGS: 31 16:53:22 -61.600726 0.1109 BFGS: 32 16:53:22 -61.602601 0.0880 BFGS: 33 16:53:22 -61.604764 0.0821 BFGS: 34 16:53:22 -61.609228 0.0703 BFGS: 35 16:53:22 -61.613063 0.0704 BFGS: 36 16:53:22 -61.614899 0.0476 BFGS: 37 16:53:22 -61.615460 0.0467 BFGS: 38 16:53:22 -61.615984 0.0478 BFGS: 39 16:53:22 -61.617390 0.0505 BFGS: 40 16:53:22 -61.621011 0.0857 BFGS: 41 16:53:22 -61.625376 0.1831 BFGS: 42 16:53:22 -61.630533 0.1572 BFGS: 43 16:53:22 -61.637364 0.1235 BFGS: 44 16:53:22 -61.638006 0.1347 BFGS: 45 16:53:22 -61.638890 0.1458 BFGS: 46 16:53:22 -61.644062 0.2018 BFGS: 47 16:53:22 -61.651823 0.2344 BFGS: 48 16:53:22 -61.666024 0.2726 BFGS: 49 16:53:22 -61.680678 0.3056 BFGS: 50 16:53:22 -61.695985 0.3364 BFGS: 51 16:53:22 -61.711913 0.3664 BFGS: 52 16:53:22 -61.728392 0.3961 BFGS: 53 16:53:22 -61.954354 0.4466 BFGS: 54 16:53:22 -61.974454 0.4613 BFGS: 55 16:53:22 -61.995654 0.4840 BFGS: 56 16:53:22 -62.017473 0.5093 BFGS: 57 16:53:22 -62.039564 0.5351 BFGS: 58 16:53:22 -62.061814 0.5611 BFGS: 59 16:53:22 -62.082171 0.5930 BFGS: 60 16:53:22 -62.107652 0.6343 BFGS: 61 16:53:22 -62.131471 0.6789 BFGS: 62 16:53:22 -62.155694 0.7238 BFGS: 63 16:53:22 -62.180132 0.7689 BFGS: 64 16:53:22 -62.204827 0.8143 BFGS: 65 16:53:22 -62.229803 0.8598 BFGS: 66 16:53:22 -62.255081 0.9054 BFGS: 67 16:53:22 -62.280681 0.9512 BFGS: 68 16:53:22 -62.306617 0.9969 BFGS: 69 16:53:22 -62.332902 1.0427 BFGS: 70 16:53:22 -62.359549 1.0885 BFGS: 71 16:53:22 -62.386566 1.1342 BFGS: 72 16:53:22 -62.413964 1.1799 BFGS: 73 16:53:22 -62.441751 1.2254 BFGS: 74 16:53:22 -62.423974 1.2760 BFGS: 75 16:53:22 -62.455205 1.3201 BFGS: 76 16:53:22 -62.484523 1.3732 BFGS: 77 16:53:22 -62.514174 1.4251 BFGS: 78 16:53:22 -62.544446 1.4770 BFGS: 79 16:53:22 -62.575360 1.5287 BFGS: 80 16:53:22 -62.578060 1.6608 BFGS: 81 16:53:22 -62.616876 1.7026 BFGS: 82 16:53:22 -62.654591 1.7464 BFGS: 83 16:53:22 -62.692829 1.7891 BFGS: 84 16:53:22 -62.731985 1.8314 BFGS: 85 16:53:22 -62.772125 1.8731 BFGS: 86 16:53:22 -62.813269 1.9143 BFGS: 87 16:53:22 -62.855423 1.9550 BFGS: 88 16:53:22 -62.844108 1.9391 BFGS: 89 16:53:22 -62.887288 1.8791 BFGS: 90 16:53:22 -62.936526 1.9629 BFGS: 91 16:53:22 -62.986801 2.0091 BFGS: 92 16:53:22 -63.038235 2.0472 BFGS: 93 16:53:22 -63.090843 2.0828 BFGS: 94 16:53:22 -63.144662 2.1171 BFGS: 95 16:53:22 -63.199725 2.1504 BFGS: 96 16:53:22 -63.256068 2.1826 BFGS: 97 16:53:22 -63.313728 2.2137 BFGS: 98 16:53:22 -63.372749 2.2437 BFGS: 99 16:53:22 -63.433175 2.2724 BFGS: 100 16:53:22 -63.495059 2.2997 BFGS: 101 16:53:22 -63.558453 2.3257 BFGS: 102 16:53:22 -63.623415 2.3501 BFGS: 103 16:53:22 -63.690008 2.3729 BFGS: 104 16:53:22 -63.758298 2.3939 BFGS: 105 16:53:22 -63.828353 2.4131 BFGS: 106 16:53:22 -63.900246 2.4303 BFGS: 107 16:53:22 -63.974054 2.4454 BFGS: 108 16:53:22 -64.049855 2.4582 BFGS: 109 16:53:22 -64.127731 2.4685 BFGS: 110 16:53:23 -64.207767 2.4763 BFGS: 111 16:53:23 -64.290048 2.4814 BFGS: 112 16:53:23 -64.374663 2.4835 BFGS: 113 16:53:23 -64.461699 2.4825 BFGS: 114 16:53:23 -64.551244 2.4781 BFGS: 115 16:53:23 -64.643385 2.4702 BFGS: 116 16:53:23 -64.738203 2.4585 BFGS: 117 16:53:23 -64.530532 2.5073 BFGS: 118 16:53:23 -64.663521 2.3699 BFGS: 119 16:53:23 -64.778319 2.3018 BFGS: 120 16:53:23 -64.899144 2.2548 BFGS: 121 16:53:23 -65.016519 2.2142 BFGS: 122 16:53:23 -65.129693 2.1763 BFGS: 123 16:53:23 -65.239763 2.1382 BFGS: 124 16:53:23 -65.346754 2.0992 BFGS: 125 16:53:23 -65.450819 2.0589 BFGS: 126 16:53:23 -65.552002 2.0172 BFGS: 127 16:53:23 -65.650355 1.9740 BFGS: 128 16:53:23 -65.745914 1.9294 BFGS: 129 16:53:23 -65.838711 1.8832 BFGS: 130 16:53:23 -65.928775 1.8357 BFGS: 131 16:53:23 -66.016135 1.7867 BFGS: 132 16:53:23 -66.100814 1.7365 BFGS: 133 16:53:23 -66.182838 1.6850 BFGS: 134 16:53:23 -66.262232 1.6323 BFGS: 135 16:53:23 -66.339022 1.5786 BFGS: 136 16:53:23 -66.413235 1.5239 BFGS: 137 16:53:23 -66.484903 1.4777 BFGS: 138 16:53:23 -66.554059 1.4387 BFGS: 139 16:53:23 -66.620741 1.4000 BFGS: 140 16:53:23 -66.234691 1.5044 BFGS: 141 16:53:23 -66.310731 1.4559 BFGS: 142 16:53:23 -66.384338 1.4107 BFGS: 143 16:53:23 -66.454144 1.3671 BFGS: 144 16:53:23 -66.520702 1.3251 BFGS: 145 16:53:23 -66.584055 1.2845 BFGS: 146 16:53:23 -66.644447 1.2452 BFGS: 147 16:53:23 -66.702065 1.2073 BFGS: 148 16:53:23 -66.757110 1.1706 BFGS: 149 16:53:23 -66.809771 1.1352 BFGS: 150 16:53:23 -66.860233 1.1011 BFGS: 151 16:53:23 -66.908677 1.0681 BFGS: 152 16:53:23 -66.955275 1.0364 BFGS: 153 16:53:23 -67.000194 1.0058 BFGS: 154 16:53:23 -67.043594 0.9763 BFGS: 155 16:53:23 -67.085627 0.9479 BFGS: 156 16:53:23 -67.126439 0.9207 BFGS: 157 16:53:23 -67.166169 0.8944 BFGS: 158 16:53:23 -67.204948 0.8692 BFGS: 159 16:53:23 -67.242899 0.8449 BFGS: 160 16:53:23 -67.280139 0.8216 BFGS: 161 16:53:23 -67.316775 0.8534 BFGS: 162 16:53:23 -67.352908 0.8872 BFGS: 163 16:53:23 -67.388631 0.9203 BFGS: 164 16:53:23 -67.424030 0.9527 BFGS: 165 16:53:23 -67.459182 0.9844 BFGS: 166 16:53:23 -67.494160 1.0155 BFGS: 167 16:53:23 -67.529026 1.0461 BFGS: 168 16:53:23 -67.563840 1.0760 BFGS: 169 16:53:23 -67.598653 1.1054 BFGS: 170 16:53:23 -67.633511 1.1343 BFGS: 171 16:53:23 -67.668455 1.1627 BFGS: 172 16:53:23 -67.703520 1.1905 BFGS: 173 16:53:23 -67.738738 1.2179 BFGS: 174 16:53:23 -67.774134 1.2449 BFGS: 175 16:53:23 -67.809733 1.2714 BFGS: 176 16:53:23 -67.845553 1.2974 BFGS: 177 16:53:23 -67.881610 1.3231 BFGS: 178 16:53:23 -67.917918 1.3483 BFGS: 179 16:53:23 -67.954486 1.3731 BFGS: 180 16:53:23 -67.991324 1.3975 BFGS: 181 16:53:23 -68.028438 1.4215 BFGS: 182 16:53:23 -68.065831 1.4451 BFGS: 183 16:53:23 -68.103507 1.4684 BFGS: 184 16:53:23 -68.141467 1.4912 BFGS: 185 16:53:23 -68.179712 1.5137 BFGS: 186 16:53:23 -68.218240 1.5358 BFGS: 187 16:53:23 -68.257050 1.5576 BFGS: 188 16:53:23 -68.296140 1.5789 BFGS: 189 16:53:23 -68.335506 1.5999 BFGS: 190 16:53:23 -68.375146 1.6205 BFGS: 191 16:53:23 -68.415055 1.6407 BFGS: 192 16:53:23 -68.455230 1.6605 BFGS: 193 16:53:23 -68.495666 1.6800 BFGS: 194 16:53:23 -68.536359 1.6991 BFGS: 195 16:53:23 -68.577305 1.7178 BFGS: 196 16:53:23 -68.618498 1.7361 BFGS: 197 16:53:23 -68.659935 1.7540 BFGS: 198 16:53:23 -68.701611 1.7715 BFGS: 199 16:53:23 -68.743522 1.7886 BFGS: 200 16:53:23 -68.785662 1.8054 BFGS: 201 16:53:23 -68.828028 1.8217 BFGS: 202 16:53:23 -68.870615 1.8377 BFGS: 203 16:53:23 -68.913419 1.8532 BFGS: 204 16:53:23 -68.956437 1.8684 BFGS: 205 16:53:23 -68.999663 1.8831 BFGS: 206 16:53:23 -69.043095 1.8975 BFGS: 207 16:53:23 -69.086728 1.9114 BFGS: 208 16:53:23 -69.130558 1.9249 BFGS: 209 16:53:23 -69.174583 1.9381 BFGS: 210 16:53:23 -69.218797 1.9508 BFGS: 211 16:53:23 -69.263199 1.9631 BFGS: 212 16:53:23 -69.307785 1.9750 BFGS: 213 16:53:23 -69.352550 1.9865 BFGS: 214 16:53:23 -69.397493 1.9976 BFGS: 215 16:53:23 -69.442610 2.0083 BFGS: 216 16:53:23 -69.487897 2.0186 BFGS: 217 16:53:23 -69.533352 2.0285 BFGS: 218 16:53:23 -69.578972 2.0379 BFGS: 219 16:53:23 -69.624754 2.0470 BFGS: 220 16:53:23 -69.670694 2.0556 BFGS: 221 16:53:23 -69.716790 2.0639 BFGS: 222 16:53:23 -69.763039 2.0717 BFGS: 223 16:53:23 -69.809438 2.0791 BFGS: 224 16:53:23 -69.855984 2.0861 BFGS: 225 16:53:23 -69.902674 2.0927 BFGS: 226 16:53:23 -69.949506 2.0989 BFGS: 227 16:53:23 -69.996477 2.1047 BFGS: 228 16:53:23 -70.021292 2.0784 BFGS: 229 16:53:23 -70.066828 2.0839 BFGS: 230 16:53:23 -70.113376 2.0877 BFGS: 231 16:53:23 -70.159977 2.0913 BFGS: 232 16:53:23 -70.206732 2.0946 BFGS: 233 16:53:23 -70.253608 2.0974 BFGS: 234 16:53:23 -70.300602 2.0997 BFGS: 235 16:53:23 -70.347711 2.1017 BFGS: 236 16:53:24 -70.394929 2.1032 BFGS: 237 16:53:24 -70.426930 2.0802 BFGS: 238 16:53:24 -70.473670 2.0814 BFGS: 239 16:53:24 -70.521212 2.0810 BFGS: 240 16:53:24 -70.568787 2.0802 BFGS: 241 16:53:24 -70.616416 2.0789 BFGS: 242 16:53:24 -70.664078 2.0771 BFGS: 243 16:53:24 -70.711769 2.0748 BFGS: 244 16:53:24 -70.759488 2.0720 BFGS: 245 16:53:24 -70.807234 2.0688 BFGS: 246 16:53:24 -70.855004 2.0650 BFGS: 247 16:53:24 -70.902799 2.0607 BFGS: 248 16:53:24 -70.961878 2.0582 BFGS: 249 16:53:24 -71.010509 2.0528 BFGS: 250 16:53:24 -71.059129 2.0464 BFGS: 251 16:53:24 -71.107526 2.0397 BFGS: 252 16:53:24 -71.155850 2.0324 BFGS: 253 16:53:24 -71.204120 2.0246 BFGS: 254 16:53:24 -71.252353 2.0163 BFGS: 255 16:53:24 -71.300552 2.0073 BFGS: 256 16:53:24 -71.348721 1.9978 BFGS: 257 16:53:24 -71.396861 1.9876 BFGS: 258 16:53:24 -71.444973 1.9768 BFGS: 259 16:53:24 -71.493059 1.9653 BFGS: 260 16:53:24 -71.541119 1.9532 BFGS: 261 16:53:24 -71.589153 1.9404 BFGS: 262 16:53:24 -71.874163 2.0233 BFGS: 263 16:53:24 -71.936467 2.0063 BFGS: 264 16:53:24 -71.995682 1.9917 BFGS: 265 16:53:24 -72.054622 1.9758 BFGS: 266 16:53:24 -72.113110 1.9590 BFGS: 267 16:53:24 -72.171131 1.9412 BFGS: 268 16:53:24 -72.228685 1.9226 BFGS: 269 16:53:24 -72.285781 1.9032 BFGS: 270 16:53:24 -72.342427 1.8829 BFGS: 271 16:53:24 -72.398635 1.8617 BFGS: 272 16:53:24 -72.454411 1.8396 BFGS: 273 16:53:24 -72.509762 1.8165 BFGS: 274 16:53:24 -72.564693 1.7925 BFGS: 275 16:53:24 -72.619209 1.7674 BFGS: 276 16:53:24 -72.673312 1.7412 BFGS: 277 16:53:24 -72.727003 1.7139 BFGS: 278 16:53:24 -72.780284 1.6854 BFGS: 279 16:53:24 -72.833155 1.6556 BFGS: 280 16:53:24 -72.885019 1.6248 BFGS: 281 16:53:24 -72.935654 1.5932 BFGS: 282 16:53:24 -72.985065 1.5608 BFGS: 283 16:53:24 -73.033257 1.5394 BFGS: 284 16:53:24 -73.080239 1.5237 BFGS: 285 16:53:24 -73.126019 1.5067 BFGS: 286 16:53:24 -73.170609 1.4885 BFGS: 287 16:53:24 -73.214021 1.4690 BFGS: 288 16:53:24 -73.256270 1.4482 BFGS: 289 16:53:24 -73.297373 1.4260 BFGS: 290 16:53:24 -73.337348 1.4025 BFGS: 291 16:53:24 -73.376217 1.3776 BFGS: 292 16:53:24 -73.414003 1.3513 BFGS: 293 16:53:24 -73.450733 1.3234 BFGS: 294 16:53:24 -73.486434 1.2940 BFGS: 295 16:53:24 -73.521140 1.2629 BFGS: 296 16:53:24 -73.554888 1.2302 BFGS: 297 16:53:24 -73.587717 1.1956 BFGS: 298 16:53:24 -73.619674 1.1591 BFGS: 299 16:53:24 -73.650810 1.1206 BFGS: 300 16:53:24 -73.681184 1.0800 BFGS: 301 16:53:24 -73.710864 1.0370 BFGS: 302 16:53:24 -73.739927 0.9914 BFGS: 303 16:53:24 -73.768465 0.9431 BFGS: 304 16:53:24 -73.796585 0.8916 BFGS: 305 16:53:24 -73.824415 0.8367 BFGS: 306 16:53:24 -73.852113 0.7778 BFGS: 307 16:53:24 -73.879876 0.7143 BFGS: 308 16:53:24 -73.907956 0.6452 BFGS: 309 16:53:24 -73.936689 0.5694 BFGS: 310 16:53:24 -73.966551 0.4850 BFGS: 311 16:53:24 -73.995960 0.4396 BFGS: 312 16:53:24 -74.019250 0.4084 BFGS: 313 16:53:24 -74.039114 0.3803 BFGS: 314 16:53:24 -74.056940 0.3547 BFGS: 315 16:53:24 -74.073459 0.3308 BFGS: 316 16:53:24 -74.089057 0.3084 BFGS: 317 16:53:24 -74.103939 0.2871 BFGS: 318 16:53:24 -74.118211 0.2668 BFGS: 319 16:53:24 -74.131918 0.2473 BFGS: 320 16:53:24 -74.145072 0.2285 BFGS: 321 16:53:24 -74.157662 0.2103 BFGS: 322 16:53:24 -74.169663 0.1925 BFGS: 323 16:53:24 -74.181043 0.1753 BFGS: 324 16:53:24 -74.191765 0.1584 BFGS: 325 16:53:24 -74.201789 0.1522 BFGS: 326 16:53:24 -74.211072 0.1451 BFGS: 327 16:53:24 -74.219573 0.1365 BFGS: 328 16:53:24 -74.227251 0.1264 BFGS: 329 16:53:24 -74.234065 0.1149 BFGS: 330 16:53:24 -74.239973 0.1021 BFGS: 331 16:53:24 -74.244935 0.0879 BFGS: 332 16:53:24 -74.248908 0.0722 BFGS: 333 16:53:24 -74.251847 0.0549 BFGS: 334 16:53:24 -74.253699 0.0355 BFGS: 335 16:53:24 -74.254390 0.0174 BFGS: 336 16:53:24 -74.254415 0.0142 BFGS: 337 16:53:24 -74.254459 0.0019 BFGS: 338 16:53:24 -74.254459 0.0014 BFGS: 339 16:53:24 -74.254459 0.0007 BFGS: 340 16:53:24 -74.254459 0.0003 BFGS: 341 16:53:24 -74.254459 0.0002 BFGS: 342 16:53:24 -74.254459 0.0001 BFGS: 343 16:53:24 -74.254459 0.0000 BFGS: 344 16:53:24 -74.254459 0.0000 BFGS: 345 16:53:24 -74.254459 0.0000 BFGS: 346 16:53:24 -74.254459 0.0000 BFGS: 347 16:53:24 -74.254459 0.0000 Minimization converged after 347 steps. Maximum force component: 1.070345294600789e-09 eV/Angstrom Maximum stress component: 2.6839248170479727e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 3.17305745e-01 0.00000000e+00] [0.00000000e+00 6.82694255e-01 0.00000000e+00] [0.00000000e+00 8.17305745e-01 5.00000000e-01] [0.00000000e+00 1.82694255e-01 5.00000000e-01] [5.00000000e-01 3.17305745e-01 5.00000000e-01] [5.00000000e-01 6.82694255e-01 5.00000000e-01] [5.00000000e-01 8.17305745e-01 1.50915674e-31] [5.00000000e-01 1.82694255e-01 0.00000000e+00] [3.17305745e-01 1.00000000e+00 1.13288268e-36] [6.82694255e-01 1.00000000e+00 0.00000000e+00] [3.17305745e-01 5.00000000e-01 5.00000000e-01] [6.82694255e-01 5.00000000e-01 5.00000000e-01] [8.17305745e-01 1.00000000e+00 5.00000000e-01] [1.82694255e-01 1.00000000e+00 5.00000000e-01] [8.17305745e-01 5.00000000e-01 0.00000000e+00] [1.82694255e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[9.065405573975431, -3.1411745213578574e-53, 5.426776273703083e-37], [-2.6434372041082854e-53, 9.065405573604101, -2.1495358896162197e-15], [-9.483848448984803e-37, -6.381261474730749e-16, 3.9203726387964744]]) forces = [[ 2.15983552e-63 -7.40694158e-10 1.75629062e-25] [-2.15983552e-63 7.40694158e-10 -1.75629062e-25] [ 2.15983552e-63 -7.40694158e-10 1.75629062e-25] [-2.15982967e-63 7.40694158e-10 -1.75629086e-25] [ 2.15983552e-63 -7.40694158e-10 1.75629062e-25] [-2.15983552e-63 7.40694158e-10 -1.75629062e-25] [ 2.15983552e-63 -7.40694158e-10 1.75629062e-25] [-2.15982383e-63 7.40694158e-10 -1.75629110e-25] [-1.07034529e-09 3.70876001e-63 -6.40735200e-47] [ 1.07034529e-09 -3.70876001e-63 6.40735200e-47] [-1.07034529e-09 -1.57310241e-47 9.66446471e-32] [ 1.07034529e-09 1.57310241e-47 -9.66446471e-32] [-1.07034529e-09 -7.86551204e-48 4.83223236e-32] [ 1.07034529e-09 7.86551204e-48 -4.83223236e-32] [-1.07034529e-09 -1.57310241e-47 9.66446471e-32] [ 1.07034529e-09 1.57310241e-47 -9.66446471e-32]] stress = [ 2.47160812e-11 2.28355640e-12 -2.68392482e-11 -7.49942501e-27 1.08381684e-35 2.08145116e-51] energy per atom = -4.640903707348896 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF16_69_gh, while relaxed is A_tI8_139_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.