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 17:04:12 -53.096616 5.373498 BFGS: 1 17:04:13 -53.767730 5.152464 BFGS: 2 17:04:13 -54.454284 4.915578 BFGS: 3 17:04:13 -55.104040 4.684707 BFGS: 4 17:04:13 -55.718379 4.459678 BFGS: 5 17:04:13 -56.298543 4.240335 BFGS: 6 17:04:13 -56.845665 4.026531 BFGS: 7 17:04:13 -57.360793 3.818136 BFGS: 8 17:04:13 -57.844912 3.615034 BFGS: 9 17:04:13 -58.118502 3.394051 BFGS: 10 17:04:13 -58.552249 3.199986 BFGS: 11 17:04:13 -58.572024 2.965069 BFGS: 12 17:04:13 -58.966682 2.778896 BFGS: 13 17:04:13 -59.332772 2.597657 BFGS: 14 17:04:13 -59.671194 2.421281 BFGS: 15 17:04:14 -59.982848 2.249698 BFGS: 16 17:04:14 -60.096683 2.082817 BFGS: 17 17:04:14 -60.359512 1.920889 BFGS: 18 17:04:14 -60.598341 1.763474 BFGS: 19 17:04:14 -60.449136 1.619981 BFGS: 20 17:04:14 -60.646897 1.472255 BFGS: 21 17:04:14 -60.823312 1.328758 BFGS: 22 17:04:14 -60.979239 1.189418 BFGS: 23 17:04:14 -61.115528 1.054161 BFGS: 24 17:04:15 -61.233022 0.922912 BFGS: 25 17:04:15 -61.332555 0.795597 BFGS: 26 17:04:15 -61.414959 0.672143 BFGS: 27 17:04:15 -61.481067 0.552480 BFGS: 28 17:04:15 -61.531728 0.436544 BFGS: 29 17:04:16 -61.567836 0.324287 BFGS: 30 17:04:16 -61.590390 0.215693 BFGS: 31 17:04:16 -61.600726 0.110861 BFGS: 32 17:04:16 -61.602601 0.088048 BFGS: 33 17:04:17 -61.604764 0.082088 BFGS: 34 17:04:17 -61.609228 0.070324 BFGS: 35 17:04:17 -61.613063 0.070408 BFGS: 36 17:04:18 -61.614899 0.047578 BFGS: 37 17:04:18 -61.615460 0.046651 BFGS: 38 17:04:18 -61.615984 0.047834 BFGS: 39 17:04:18 -61.617390 0.050460 BFGS: 40 17:04:19 -61.621011 0.085744 BFGS: 41 17:04:19 -61.625376 0.183060 BFGS: 42 17:04:19 -61.630533 0.157207 BFGS: 43 17:04:19 -61.637364 0.123494 BFGS: 44 17:04:20 -61.638006 0.134726 BFGS: 45 17:04:20 -61.638890 0.145758 BFGS: 46 17:04:20 -61.644062 0.201795 BFGS: 47 17:04:20 -61.651823 0.234431 BFGS: 48 17:04:20 -61.666024 0.272557 BFGS: 49 17:04:20 -61.680678 0.305639 BFGS: 50 17:04:20 -61.695985 0.336424 BFGS: 51 17:04:20 -61.711913 0.366370 BFGS: 52 17:04:21 -61.728392 0.396074 BFGS: 53 17:04:21 -61.954354 0.446612 BFGS: 54 17:04:21 -61.974454 0.461317 BFGS: 55 17:04:22 -61.995654 0.483957 BFGS: 56 17:04:22 -62.017473 0.509261 BFGS: 57 17:04:22 -62.039564 0.535127 BFGS: 58 17:04:23 -62.061814 0.561074 BFGS: 59 17:04:23 -62.082171 0.592959 BFGS: 60 17:04:23 -62.107652 0.634254 BFGS: 61 17:04:23 -62.131471 0.678904 BFGS: 62 17:04:23 -62.155694 0.723793 BFGS: 63 17:04:24 -62.180132 0.768934 BFGS: 64 17:04:24 -62.204827 0.814288 BFGS: 65 17:04:24 -62.229803 0.859808 BFGS: 66 17:04:24 -62.255081 0.905450 BFGS: 67 17:04:24 -62.280681 0.951175 BFGS: 68 17:04:24 -62.306617 0.996949 BFGS: 69 17:04:25 -62.332902 1.042736 BFGS: 70 17:04:25 -62.359549 1.088505 BFGS: 71 17:04:25 -62.386566 1.134226 BFGS: 72 17:04:25 -62.413964 1.179867 BFGS: 73 17:04:25 -62.441751 1.225399 BFGS: 74 17:04:25 -62.423974 1.276002 BFGS: 75 17:04:25 -62.455205 1.320141 BFGS: 76 17:04:25 -62.484523 1.373160 BFGS: 77 17:04:26 -62.514174 1.425134 BFGS: 78 17:04:26 -62.544446 1.476994 BFGS: 79 17:04:26 -62.575360 1.528709 BFGS: 80 17:04:26 -62.578060 1.660755 BFGS: 81 17:04:26 -62.616876 1.702644 BFGS: 82 17:04:26 -62.654591 1.746352 BFGS: 83 17:04:26 -62.692829 1.789073 BFGS: 84 17:04:26 -62.731985 1.831353 BFGS: 85 17:04:26 -62.772125 1.873113 BFGS: 86 17:04:26 -62.813269 1.914343 BFGS: 87 17:04:26 -62.855423 1.955002 BFGS: 88 17:04:26 -62.844108 1.939117 BFGS: 89 17:04:26 -62.887288 1.879062 BFGS: 90 17:04:26 -62.936526 1.962931 BFGS: 91 17:04:26 -62.986801 2.009107 BFGS: 92 17:04:26 -63.038235 2.047228 BFGS: 93 17:04:26 -63.090843 2.082803 BFGS: 94 17:04:27 -63.144662 2.117098 BFGS: 95 17:04:27 -63.199725 2.150356 BFGS: 96 17:04:27 -63.256068 2.182576 BFGS: 97 17:04:27 -63.313728 2.213702 BFGS: 98 17:04:27 -63.372749 2.243661 BFGS: 99 17:04:27 -63.433175 2.272371 BFGS: 100 17:04:27 -63.495059 2.299746 BFGS: 101 17:04:27 -63.558453 2.325693 BFGS: 102 17:04:27 -63.623415 2.350112 BFGS: 103 17:04:27 -63.690008 2.372899 BFGS: 104 17:04:27 -63.758298 2.393941 BFGS: 105 17:04:27 -63.828353 2.413120 BFGS: 106 17:04:27 -63.900246 2.430308 BFGS: 107 17:04:27 -63.974054 2.445372 BFGS: 108 17:04:27 -64.049855 2.458168 BFGS: 109 17:04:27 -64.127731 2.468544 BFGS: 110 17:04:27 -64.207767 2.476340 BFGS: 111 17:04:27 -64.290048 2.481382 BFGS: 112 17:04:28 -64.374663 2.483489 BFGS: 113 17:04:28 -64.461699 2.482464 BFGS: 114 17:04:28 -64.551244 2.478101 BFGS: 115 17:04:28 -64.643385 2.470178 BFGS: 116 17:04:28 -64.738203 2.458460 BFGS: 117 17:04:28 -64.530532 2.507341 BFGS: 118 17:04:28 -64.663521 2.369911 BFGS: 119 17:04:28 -64.778319 2.301807 BFGS: 120 17:04:28 -64.899144 2.254752 BFGS: 121 17:04:28 -65.016519 2.214176 BFGS: 122 17:04:28 -65.129693 2.176301 BFGS: 123 17:04:28 -65.239763 2.138191 BFGS: 124 17:04:28 -65.346754 2.099194 BFGS: 125 17:04:28 -65.450819 2.058902 BFGS: 126 17:04:28 -65.552002 2.017197 BFGS: 127 17:04:29 -65.650355 1.974019 BFGS: 128 17:04:29 -65.745914 1.929360 BFGS: 129 17:04:29 -65.838711 1.883235 BFGS: 130 17:04:29 -65.928775 1.835677 BFGS: 131 17:04:29 -66.016135 1.786736 BFGS: 132 17:04:29 -66.100814 1.736477 BFGS: 133 17:04:29 -66.182838 1.684975 BFGS: 134 17:04:29 -66.262232 1.632317 BFGS: 135 17:04:29 -66.339022 1.578599 BFGS: 136 17:04:29 -66.413235 1.523927 BFGS: 137 17:04:29 -66.484903 1.477686 BFGS: 138 17:04:30 -66.554059 1.438665 BFGS: 139 17:04:30 -66.620741 1.399966 BFGS: 140 17:04:30 -66.234691 1.504447 BFGS: 141 17:04:30 -66.310731 1.455867 BFGS: 142 17:04:30 -66.384338 1.410700 BFGS: 143 17:04:30 -66.454144 1.367100 BFGS: 144 17:04:30 -66.520702 1.325104 BFGS: 145 17:04:30 -66.584055 1.284479 BFGS: 146 17:04:30 -66.644447 1.245216 BFGS: 147 17:04:30 -66.702065 1.207266 BFGS: 148 17:04:31 -66.757110 1.170607 BFGS: 149 17:04:31 -66.809771 1.135213 BFGS: 150 17:04:31 -66.860233 1.101057 BFGS: 151 17:04:31 -66.908677 1.068116 BFGS: 152 17:04:31 -66.955275 1.036361 BFGS: 153 17:04:31 -67.000194 1.005766 BFGS: 154 17:04:31 -67.043594 0.976304 BFGS: 155 17:04:31 -67.085627 0.947945 BFGS: 156 17:04:31 -67.126439 0.920660 BFGS: 157 17:04:31 -67.166169 0.894418 BFGS: 158 17:04:32 -67.204948 0.869188 BFGS: 159 17:04:32 -67.242899 0.844937 BFGS: 160 17:04:32 -67.280139 0.821633 BFGS: 161 17:04:32 -67.316775 0.853428 BFGS: 162 17:04:32 -67.352908 0.887207 BFGS: 163 17:04:32 -67.388631 0.920280 BFGS: 164 17:04:32 -67.424030 0.952675 BFGS: 165 17:04:32 -67.459182 0.984422 BFGS: 166 17:04:32 -67.494160 1.015546 BFGS: 167 17:04:32 -67.529026 1.046074 BFGS: 168 17:04:32 -67.563840 1.076029 BFGS: 169 17:04:32 -67.598653 1.105433 BFGS: 170 17:04:32 -67.633511 1.134307 BFGS: 171 17:04:32 -67.668455 1.162672 BFGS: 172 17:04:32 -67.703520 1.190545 BFGS: 173 17:04:32 -67.738738 1.217942 BFGS: 174 17:04:32 -67.774134 1.244878 BFGS: 175 17:04:32 -67.809733 1.271368 BFGS: 176 17:04:32 -67.845553 1.297423 BFGS: 177 17:04:32 -67.881610 1.323054 BFGS: 178 17:04:32 -67.917918 1.348270 BFGS: 179 17:04:33 -67.954486 1.373080 BFGS: 180 17:04:33 -67.991324 1.397490 BFGS: 181 17:04:33 -68.028438 1.421506 BFGS: 182 17:04:33 -68.065831 1.445134 BFGS: 183 17:04:33 -68.103507 1.468377 BFGS: 184 17:04:33 -68.141467 1.491239 BFGS: 185 17:04:33 -68.179712 1.513721 BFGS: 186 17:04:33 -68.218240 1.535825 BFGS: 187 17:04:33 -68.257050 1.557552 BFGS: 188 17:04:33 -68.296140 1.578903 BFGS: 189 17:04:33 -68.335506 1.599877 BFGS: 190 17:04:33 -68.375146 1.620473 BFGS: 191 17:04:33 -68.415055 1.640692 BFGS: 192 17:04:34 -68.455230 1.660530 BFGS: 193 17:04:34 -68.495666 1.679988 BFGS: 194 17:04:34 -68.536359 1.699063 BFGS: 195 17:04:34 -68.577305 1.717754 BFGS: 196 17:04:34 -68.618498 1.736058 BFGS: 197 17:04:34 -68.659935 1.753974 BFGS: 198 17:04:34 -68.701611 1.771500 BFGS: 199 17:04:34 -68.743522 1.788635 BFGS: 200 17:04:34 -68.785662 1.805375 BFGS: 201 17:04:34 -68.828028 1.821719 BFGS: 202 17:04:34 -68.870615 1.837666 BFGS: 203 17:04:35 -68.913419 1.853215 BFGS: 204 17:04:35 -68.956437 1.868363 BFGS: 205 17:04:35 -68.999663 1.883110 BFGS: 206 17:04:35 -69.043095 1.897454 BFGS: 207 17:04:35 -69.086728 1.911394 BFGS: 208 17:04:35 -69.130558 1.924930 BFGS: 209 17:04:35 -69.174583 1.938060 BFGS: 210 17:04:35 -69.218797 1.950785 BFGS: 211 17:04:35 -69.263199 1.963103 BFGS: 212 17:04:35 -69.307785 1.975014 BFGS: 213 17:04:35 -69.352550 1.986518 BFGS: 214 17:04:36 -69.397493 1.997614 BFGS: 215 17:04:36 -69.442610 2.008302 BFGS: 216 17:04:36 -69.487897 2.018583 BFGS: 217 17:04:36 -69.533352 2.028455 BFGS: 218 17:04:36 -69.578972 2.037920 BFGS: 219 17:04:37 -69.624754 2.046976 BFGS: 220 17:04:37 -69.670694 2.055624 BFGS: 221 17:04:37 -69.716790 2.063863 BFGS: 222 17:04:37 -69.763039 2.071693 BFGS: 223 17:04:37 -69.809438 2.079114 BFGS: 224 17:04:37 -69.855984 2.086126 BFGS: 225 17:04:38 -69.902674 2.092728 BFGS: 226 17:04:38 -69.949506 2.098919 BFGS: 227 17:04:38 -69.996477 2.104699 BFGS: 228 17:04:38 -70.021292 2.078434 BFGS: 229 17:04:38 -70.066828 2.083871 BFGS: 230 17:04:38 -70.113376 2.087686 BFGS: 231 17:04:38 -70.159977 2.091345 BFGS: 232 17:04:39 -70.206732 2.094561 BFGS: 233 17:04:39 -70.253608 2.097363 BFGS: 234 17:04:39 -70.300602 2.099739 BFGS: 235 17:04:39 -70.347711 2.101689 BFGS: 236 17:04:39 -70.394929 2.103208 BFGS: 237 17:04:39 -70.426930 2.080187 BFGS: 238 17:04:39 -70.473670 2.081405 BFGS: 239 17:04:39 -70.521212 2.080983 BFGS: 240 17:04:39 -70.568787 2.080185 BFGS: 241 17:04:39 -70.616416 2.078884 BFGS: 242 17:04:40 -70.664078 2.077097 BFGS: 243 17:04:40 -70.711769 2.074819 BFGS: 244 17:04:40 -70.759488 2.072045 BFGS: 245 17:04:40 -70.807234 2.068770 BFGS: 246 17:04:40 -70.855004 2.064988 BFGS: 247 17:04:40 -70.902799 2.060691 BFGS: 248 17:04:40 -70.961878 2.058234 BFGS: 249 17:04:40 -71.010509 2.052814 BFGS: 250 17:04:40 -71.059129 2.046393 BFGS: 251 17:04:41 -71.107526 2.039672 BFGS: 252 17:04:41 -71.155850 2.032433 BFGS: 253 17:04:41 -71.204120 2.024649 BFGS: 254 17:04:41 -71.252353 2.016290 BFGS: 255 17:04:41 -71.300552 2.007340 BFGS: 256 17:04:41 -71.348721 1.997783 BFGS: 257 17:04:41 -71.396861 1.987604 BFGS: 258 17:04:41 -71.444973 1.976789 BFGS: 259 17:04:41 -71.493059 1.965321 BFGS: 260 17:04:41 -71.541119 1.953183 BFGS: 261 17:04:42 -71.589153 1.940356 BFGS: 262 17:04:42 -71.874163 2.023285 BFGS: 263 17:04:42 -71.936467 2.006259 BFGS: 264 17:04:42 -71.995682 1.991731 BFGS: 265 17:04:42 -72.054622 1.975818 BFGS: 266 17:04:42 -72.113110 1.958954 BFGS: 267 17:04:42 -72.171131 1.941222 BFGS: 268 17:04:42 -72.228685 1.922644 BFGS: 269 17:04:42 -72.285781 1.903217 BFGS: 270 17:04:43 -72.342427 1.882921 BFGS: 271 17:04:43 -72.398635 1.861731 BFGS: 272 17:04:43 -72.454411 1.839619 BFGS: 273 17:04:43 -72.509762 1.816550 BFGS: 274 17:04:43 -72.564693 1.792487 BFGS: 275 17:04:43 -72.619209 1.767386 BFGS: 276 17:04:44 -72.673312 1.741202 BFGS: 277 17:04:44 -72.727003 1.713882 BFGS: 278 17:04:44 -72.780284 1.685367 BFGS: 279 17:04:44 -72.833155 1.655590 BFGS: 280 17:04:44 -72.885019 1.624842 BFGS: 281 17:04:44 -72.935654 1.593241 BFGS: 282 17:04:44 -72.985065 1.560782 BFGS: 283 17:04:44 -73.033257 1.539434 BFGS: 284 17:04:44 -73.080239 1.523683 BFGS: 285 17:04:44 -73.126019 1.506701 BFGS: 286 17:04:44 -73.170609 1.488468 BFGS: 287 17:04:44 -73.214021 1.468962 BFGS: 288 17:04:44 -73.256270 1.448157 BFGS: 289 17:04:44 -73.297373 1.426022 BFGS: 290 17:04:44 -73.337348 1.402522 BFGS: 291 17:04:44 -73.376217 1.377618 BFGS: 292 17:04:44 -73.414003 1.351263 BFGS: 293 17:04:44 -73.450733 1.323405 BFGS: 294 17:04:44 -73.486434 1.293985 BFGS: 295 17:04:44 -73.521140 1.262933 BFGS: 296 17:04:45 -73.554888 1.230172 BFGS: 297 17:04:45 -73.587717 1.195610 BFGS: 298 17:04:45 -73.619674 1.159144 BFGS: 299 17:04:45 -73.650810 1.120649 BFGS: 300 17:04:45 -73.681184 1.079983 BFGS: 301 17:04:45 -73.710864 1.036975 BFGS: 302 17:04:45 -73.739927 0.991421 BFGS: 303 17:04:45 -73.768465 0.943073 BFGS: 304 17:04:45 -73.796585 0.891626 BFGS: 305 17:04:45 -73.824415 0.836697 BFGS: 306 17:04:45 -73.852113 0.777794 BFGS: 307 17:04:45 -73.879876 0.714270 BFGS: 308 17:04:45 -73.907956 0.645240 BFGS: 309 17:04:45 -73.936689 0.569441 BFGS: 310 17:04:45 -73.966551 0.484951 BFGS: 311 17:04:45 -73.995960 0.439575 BFGS: 312 17:04:45 -74.019250 0.408373 BFGS: 313 17:04:45 -74.039114 0.380325 BFGS: 314 17:04:45 -74.056940 0.354650 BFGS: 315 17:04:45 -74.073459 0.330801 BFGS: 316 17:04:45 -74.089057 0.308388 BFGS: 317 17:04:45 -74.103939 0.287133 BFGS: 318 17:04:45 -74.118211 0.266832 BFGS: 319 17:04:45 -74.131918 0.247330 BFGS: 320 17:04:45 -74.145072 0.228508 BFGS: 321 17:04:45 -74.157662 0.210270 BFGS: 322 17:04:45 -74.169663 0.192538 BFGS: 323 17:04:45 -74.181043 0.175251 BFGS: 324 17:04:45 -74.191765 0.158356 BFGS: 325 17:04:45 -74.201789 0.152171 BFGS: 326 17:04:46 -74.211072 0.145108 BFGS: 327 17:04:46 -74.219573 0.136490 BFGS: 328 17:04:46 -74.227251 0.126410 BFGS: 329 17:04:46 -74.234065 0.114934 BFGS: 330 17:04:46 -74.239973 0.102093 BFGS: 331 17:04:46 -74.244935 0.087875 BFGS: 332 17:04:46 -74.248908 0.072205 BFGS: 333 17:04:46 -74.251847 0.054889 BFGS: 334 17:04:46 -74.253699 0.035458 BFGS: 335 17:04:46 -74.254390 0.017388 BFGS: 336 17:04:46 -74.254415 0.014197 BFGS: 337 17:04:46 -74.254459 0.001906 BFGS: 338 17:04:46 -74.254459 0.001385 BFGS: 339 17:04:46 -74.254459 0.000713 BFGS: 340 17:04:46 -74.254459 0.000290 BFGS: 341 17:04:46 -74.254459 0.000194 BFGS: 342 17:04:46 -74.254459 0.000089 BFGS: 343 17:04:46 -74.254459 0.000015 BFGS: 344 17:04:46 -74.254459 0.000001 BFGS: 345 17:04:46 -74.254459 0.000000 BFGS: 346 17:04:46 -74.254459 0.000000 BFGS: 347 17:04:46 -74.254459 0.000000 Minimization converged after 347 steps. Maximum force component: 1.0703674994949615e-09 eV/Angstrom Maximum stress component: 2.683881811648269e-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 7.86019135e-33] [2.76654432e-38 6.82694255e-01 9.43222962e-33] [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 7.86019135e-33] [5.00000000e-01 1.82694255e-01 4.32310524e-33] [3.17305745e-01 1.00000000e+00 0.00000000e+00] [6.82694255e-01 1.00000000e+00 1.02121072e-36] [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 3.14407654e-33] [1.82694255e-01 5.00000000e-01 3.14407654e-33]] cellpar = Cell([[9.06540557397543, -3.0185588972342336e-53, -4.823371355653777e-37], [3.7721921160307176e-54, 9.065405573604101, 6.091752453361756e-17], [-1.7872041373822395e-37, 1.9368669954626126e-17, 3.9203726387964757]]) forces = [[-3.08215052e-64 -7.40708416e-10 -4.97739707e-27] [ 3.08215052e-64 7.40708416e-10 4.97739707e-27] [-3.08215052e-64 -7.40708416e-10 -4.97739707e-27] [ 3.08215052e-64 7.40708416e-10 4.97739707e-27] [-3.08215052e-64 -7.40708416e-10 -4.97739707e-27] [ 3.08215052e-64 7.40708416e-10 4.97739707e-27] [-3.08215052e-64 -7.40708416e-10 -4.97739707e-27] [ 3.08215052e-64 7.40708416e-10 4.97739707e-27] [-1.07036750e-09 -4.77474579e-49 -9.66446471e-32] [ 1.07036750e-09 -3.56406265e-63 -5.69503471e-47] [-1.07036750e-09 3.56406265e-63 5.69503471e-47] [ 1.07036750e-09 -3.56406265e-63 -5.69503471e-47] [-1.07036750e-09 -2.38737289e-49 -4.83223236e-32] [ 1.07036750e-09 2.38737289e-49 4.83223236e-32] [-1.07036750e-09 3.56406265e-63 5.69503471e-47] [ 1.07036750e-09 -3.56406265e-63 -5.69503471e-47]] stress = [ 2.47156967e-11 2.28326418e-12 -2.68388181e-11 -2.57717389e-27 4.33526735e-35 4.16290232e-51] energy per atom = -4.640903707348909 =============================================== 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.