element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 16:49:07 -419.014632 1.3983 BFGS: 1 16:49:07 -419.259976 0.9432 BFGS: 2 16:49:07 -419.493431 0.4953 BFGS: 3 16:49:08 -419.542010 0.5472 BFGS: 4 16:49:08 -419.763198 0.5905 BFGS: 5 16:49:08 -419.934017 0.4985 BFGS: 6 16:49:08 -420.053740 0.5335 BFGS: 7 16:49:08 -420.209520 0.4931 BFGS: 8 16:49:09 -420.386988 0.4610 BFGS: 9 16:49:09 -420.549500 0.4555 BFGS: 10 16:49:09 -420.680299 0.4461 BFGS: 11 16:49:09 -420.777273 0.4326 BFGS: 12 16:49:09 -420.845427 0.4151 BFGS: 13 16:49:09 -420.894398 0.3940 BFGS: 14 16:49:09 -420.930421 0.3773 BFGS: 15 16:49:10 -420.969815 0.3578 BFGS: 16 16:49:10 -420.993724 0.3463 BFGS: 17 16:49:10 -421.015415 0.3358 BFGS: 18 16:49:10 -421.037256 0.3233 BFGS: 19 16:49:10 -421.058031 0.3090 BFGS: 20 16:49:10 -421.077131 0.2937 BFGS: 21 16:49:10 -421.095511 0.2774 BFGS: 22 16:49:11 -421.113377 0.2606 BFGS: 23 16:49:11 -421.130732 0.2436 BFGS: 24 16:49:11 -421.147500 0.2267 BFGS: 25 16:49:11 -421.163587 0.2101 BFGS: 26 16:49:11 -421.178907 0.1937 BFGS: 27 16:49:11 -421.193408 0.1777 BFGS: 28 16:49:11 -421.207082 0.1620 BFGS: 29 16:49:12 -421.219970 0.1464 BFGS: 30 16:49:12 -421.232160 0.1311 BFGS: 31 16:49:12 -421.243779 0.1159 BFGS: 32 16:49:12 -421.254990 0.1150 BFGS: 33 16:49:13 -421.265977 0.1143 BFGS: 34 16:49:13 -421.276932 0.1186 BFGS: 35 16:49:13 -421.288050 0.1208 BFGS: 36 16:49:13 -421.299520 0.1231 BFGS: 37 16:49:14 -421.311523 0.1283 BFGS: 38 16:49:14 -421.324235 0.1342 BFGS: 39 16:49:14 -421.337834 0.1506 BFGS: 40 16:49:15 -421.352508 0.1672 BFGS: 41 16:49:15 -421.368473 0.1838 BFGS: 42 16:49:15 -421.385991 0.2005 BFGS: 43 16:49:15 -421.405414 0.2173 BFGS: 44 16:49:15 -421.427262 0.2342 BFGS: 45 16:49:16 -421.452444 0.2510 BFGS: 46 16:49:16 -421.481860 0.2665 BFGS: 47 16:49:16 -421.508063 0.2692 BFGS: 48 16:49:16 -421.532472 0.2582 BFGS: 49 16:49:17 -421.556790 0.2735 BFGS: 50 16:49:17 -421.578816 0.2914 BFGS: 51 16:49:17 -421.600967 0.3100 BFGS: 52 16:49:17 -421.619972 0.3223 BFGS: 53 16:49:17 -421.644402 0.3335 BFGS: 54 16:49:18 -421.664244 0.3397 BFGS: 55 16:49:18 -421.687391 0.3464 BFGS: 56 16:49:18 -421.708248 0.3521 BFGS: 57 16:49:18 -421.729759 0.3590 BFGS: 58 16:49:18 -421.752368 0.3657 BFGS: 59 16:49:19 -421.774058 0.3724 BFGS: 60 16:49:19 -421.796399 0.3787 BFGS: 61 16:49:19 -421.818593 0.3848 BFGS: 62 16:49:19 -421.840977 0.3903 BFGS: 63 16:49:19 -421.863181 0.3954 BFGS: 64 16:49:20 -421.885240 0.4000 BFGS: 65 16:49:20 -421.906959 0.4040 BFGS: 66 16:49:20 -421.928019 0.4075 BFGS: 67 16:49:20 -421.948124 0.4104 BFGS: 68 16:49:20 -421.967286 0.4127 BFGS: 69 16:49:21 -421.985645 0.4144 BFGS: 70 16:49:21 -422.003265 0.4157 BFGS: 71 16:49:21 -422.020271 0.4165 BFGS: 72 16:49:21 -422.036741 0.4169 BFGS: 73 16:49:21 -422.052782 0.4169 BFGS: 74 16:49:22 -422.068469 0.4165 BFGS: 75 16:49:22 -422.083888 0.4159 BFGS: 76 16:49:22 -422.099101 0.4149 BFGS: 77 16:49:22 -422.114174 0.4137 BFGS: 78 16:49:22 -422.129153 0.4122 BFGS: 79 16:49:22 -422.144083 0.4106 BFGS: 80 16:49:22 -422.158999 0.4087 BFGS: 81 16:49:23 -422.173931 0.4067 BFGS: 82 16:49:23 -422.188899 0.4044 BFGS: 83 16:49:23 -422.203924 0.4021 BFGS: 84 16:49:23 -422.219017 0.3996 BFGS: 85 16:49:23 -422.234189 0.3970 BFGS: 86 16:49:23 -422.249447 0.3943 BFGS: 87 16:49:24 -422.264795 0.3915 BFGS: 88 16:49:24 -422.280234 0.3886 BFGS: 89 16:49:24 -422.295766 0.3856 BFGS: 90 16:49:24 -422.311389 0.3826 BFGS: 91 16:49:24 -422.327100 0.3794 BFGS: 92 16:49:24 -422.342896 0.3762 BFGS: 93 16:49:24 -422.358772 0.3730 BFGS: 94 16:49:25 -422.374724 0.3696 BFGS: 95 16:49:25 -422.390744 0.3662 BFGS: 96 16:49:25 -422.406828 0.3628 BFGS: 97 16:49:25 -422.422968 0.3593 BFGS: 98 16:49:25 -422.439157 0.3558 BFGS: 99 16:49:25 -422.455388 0.3522 BFGS: 100 16:49:25 -422.471654 0.3485 BFGS: 101 16:49:25 -422.487946 0.3448 BFGS: 102 16:49:26 -422.504257 0.3411 BFGS: 103 16:49:26 -422.520579 0.3374 BFGS: 104 16:49:26 -422.536904 0.3336 BFGS: 105 16:49:26 -422.553223 0.3297 BFGS: 106 16:49:26 -422.569529 0.3258 BFGS: 107 16:49:26 -422.585813 0.3219 BFGS: 108 16:49:26 -422.602067 0.3180 BFGS: 109 16:49:26 -422.618283 0.3140 BFGS: 110 16:49:27 -422.634452 0.3100 BFGS: 111 16:49:27 -422.650566 0.3059 BFGS: 112 16:49:27 -422.666617 0.3018 BFGS: 113 16:49:27 -422.682597 0.2977 BFGS: 114 16:49:27 -422.698498 0.2936 BFGS: 115 16:49:27 -422.714311 0.2894 BFGS: 116 16:49:27 -422.730028 0.2852 BFGS: 117 16:49:28 -422.745643 0.2810 BFGS: 118 16:49:28 -422.761145 0.2767 BFGS: 119 16:49:28 -422.776528 0.2724 BFGS: 120 16:49:28 -422.791784 0.2681 BFGS: 121 16:49:28 -422.806905 0.2638 BFGS: 122 16:49:29 -422.821882 0.2594 BFGS: 123 16:49:29 -422.836710 0.2551 BFGS: 124 16:49:29 -422.851379 0.2507 BFGS: 125 16:49:29 -422.865882 0.2463 BFGS: 126 16:49:29 -422.880213 0.2418 BFGS: 127 16:49:29 -422.894363 0.2374 BFGS: 128 16:49:29 -422.908326 0.2329 BFGS: 129 16:49:29 -422.922094 0.2285 BFGS: 130 16:49:30 -422.935660 0.2240 BFGS: 131 16:49:30 -422.949018 0.2194 BFGS: 132 16:49:30 -422.962160 0.2149 BFGS: 133 16:49:30 -422.975080 0.2104 BFGS: 134 16:49:30 -422.987770 0.2058 BFGS: 135 16:49:30 -423.000226 0.2013 BFGS: 136 16:49:30 -423.012438 0.1967 BFGS: 137 16:49:30 -423.024405 0.1921 BFGS: 138 16:49:31 -423.036113 0.1875 BFGS: 139 16:49:31 -423.047566 0.1829 BFGS: 140 16:49:31 -423.058747 0.1783 BFGS: 141 16:49:31 -423.069662 0.1737 BFGS: 142 16:49:31 -423.080293 0.1691 BFGS: 143 16:49:31 -423.090648 0.1644 BFGS: 144 16:49:31 -423.100705 0.1598 BFGS: 145 16:49:31 -423.110481 0.1552 BFGS: 146 16:49:31 -423.119943 0.1505 BFGS: 147 16:49:32 -423.129120 0.1459 BFGS: 148 16:49:32 -423.137967 0.1413 BFGS: 149 16:49:32 -423.146528 0.1366 BFGS: 150 16:49:32 -423.154740 0.1320 BFGS: 151 16:49:32 -423.162671 0.1274 BFGS: 152 16:49:32 -423.170229 0.1227 BFGS: 153 16:49:32 -423.177518 0.1181 BFGS: 154 16:49:32 -423.184404 0.1135 BFGS: 155 16:49:33 -423.191042 0.1089 BFGS: 156 16:49:33 -423.197239 0.1042 BFGS: 157 16:49:33 -423.203219 0.0998 BFGS: 158 16:49:33 -423.208717 0.0950 BFGS: 159 16:49:33 -423.214024 0.0906 BFGS: 160 16:49:33 -423.218828 0.0859 BFGS: 161 16:49:33 -423.223438 0.0816 BFGS: 162 16:49:33 -423.227565 0.0790 BFGS: 163 16:49:33 -423.231460 0.0799 BFGS: 164 16:49:33 -423.234919 0.0802 BFGS: 165 16:49:34 -423.238103 0.0809 BFGS: 166 16:49:34 -423.240895 0.0812 BFGS: 167 16:49:34 -423.243388 0.0817 BFGS: 168 16:49:34 -423.245523 0.0819 BFGS: 169 16:49:34 -423.247353 0.0823 BFGS: 170 16:49:34 -423.248858 0.0824 BFGS: 171 16:49:34 -423.250076 0.0825 BFGS: 172 16:49:34 -423.251013 0.0824 BFGS: 173 16:49:34 -423.251719 0.0822 BFGS: 174 16:49:35 -423.252254 0.0817 BFGS: 175 16:49:35 -423.252755 0.0809 BFGS: 176 16:49:35 -423.253411 0.0794 BFGS: 177 16:49:35 -423.254402 0.0774 BFGS: 178 16:49:35 -423.255780 0.0745 BFGS: 179 16:49:35 -423.257553 0.0712 BFGS: 180 16:49:35 -423.259613 0.0674 BFGS: 181 16:49:35 -423.261835 0.0635 BFGS: 182 16:49:35 -423.264067 0.0597 BFGS: 183 16:49:36 -423.266362 0.0558 BFGS: 184 16:49:36 -423.269003 0.0545 BFGS: 185 16:49:36 -423.272226 0.0596 BFGS: 186 16:49:36 -423.276236 0.0649 BFGS: 187 16:49:36 -423.281240 0.0705 BFGS: 188 16:49:36 -423.287510 0.0820 BFGS: 189 16:49:36 -423.295431 0.0960 BFGS: 190 16:49:36 -423.305554 0.1133 BFGS: 191 16:49:36 -423.318653 0.1344 BFGS: 192 16:49:36 -423.335786 0.1601 BFGS: 193 16:49:36 -423.358330 0.1909 BFGS: 194 16:49:36 -423.387979 0.2271 BFGS: 195 16:49:36 -423.426680 0.2684 BFGS: 196 16:49:36 -423.476525 0.3144 BFGS: 197 16:49:36 -423.539573 0.3640 BFGS: 198 16:49:36 -423.617620 0.4158 BFGS: 199 16:49:36 -423.711905 0.4680 BFGS: 200 16:49:36 -423.822850 0.5188 BFGS: 201 16:49:37 -423.949892 0.5664 BFGS: 202 16:49:37 -424.091465 0.6095 BFGS: 203 16:49:37 -424.245123 0.6472 BFGS: 204 16:49:37 -424.407778 0.6790 BFGS: 205 16:49:37 -424.575983 0.7052 BFGS: 206 16:49:37 -424.746232 0.7262 BFGS: 207 16:49:37 -424.915215 0.7428 BFGS: 208 16:49:37 -425.079989 0.7560 BFGS: 209 16:49:37 -425.237925 0.7669 BFGS: 210 16:49:37 -425.461876 0.7392 BFGS: 211 16:49:37 -425.582377 0.7552 BFGS: 212 16:49:37 -425.708738 0.7636 BFGS: 213 16:49:37 -425.825826 0.7725 BFGS: 214 16:49:37 -425.938855 0.7804 BFGS: 215 16:49:37 -426.049156 0.7877 BFGS: 216 16:49:37 -426.158384 0.7942 BFGS: 217 16:49:37 -426.267887 0.8000 BFGS: 218 16:49:37 -426.378035 0.8047 BFGS: 219 16:49:37 -426.488313 0.8078 BFGS: 220 16:49:37 -426.600127 0.8079 BFGS: 221 16:49:37 -426.717810 0.8039 BFGS: 222 16:49:37 -426.847752 0.7949 BFGS: 223 16:49:37 -426.996764 0.7798 BFGS: 224 16:49:37 -427.170689 0.7584 BFGS: 225 16:49:37 -427.372595 0.7313 BFGS: 226 16:49:37 -427.605128 0.6994 BFGS: 227 16:49:37 -427.871689 0.6635 BFGS: 228 16:49:37 -428.177056 0.6239 BFGS: 229 16:49:37 -428.526957 0.6149 BFGS: 230 16:49:37 -428.929345 0.6609 BFGS: 231 16:49:37 -429.343525 0.7103 BFGS: 232 16:49:37 -429.764953 0.7635 BFGS: 233 16:49:37 -430.209565 0.8229 BFGS: 234 16:49:37 -430.703992 0.8917 BFGS: 235 16:49:37 -431.411230 0.9904 BFGS: 236 16:49:37 -431.837874 1.0417 BFGS: 237 16:49:37 -432.221296 1.0985 BFGS: 238 16:49:37 -433.003332 1.2090 BFGS: 239 16:49:38 -433.703791 1.3021 BFGS: 240 16:49:38 -434.315237 1.3784 BFGS: 241 16:49:38 -434.882849 1.4440 BFGS: 242 16:49:38 -435.443752 1.5030 BFGS: 243 16:49:38 -436.041996 1.5572 BFGS: 244 16:49:38 -436.711445 1.6091 BFGS: 245 16:49:38 -437.397721 1.6543 BFGS: 246 16:49:38 -438.025803 1.6878 BFGS: 247 16:49:38 -438.582526 1.7103 BFGS: 248 16:49:38 -439.028519 1.7210 BFGS: 249 16:49:38 -439.362379 1.7210 BFGS: 250 16:49:38 -439.715648 1.7147 BFGS: 251 16:49:38 -440.042969 1.7062 BFGS: 252 16:49:38 -440.366788 1.6936 BFGS: 253 16:49:38 -440.692148 1.6804 BFGS: 254 16:49:38 -441.018265 1.6657 BFGS: 255 16:49:38 -441.342380 1.6510 BFGS: 256 16:49:38 -441.661218 1.6360 BFGS: 257 16:49:39 -441.972636 1.6215 BFGS: 258 16:49:39 -442.274884 1.6074 BFGS: 259 16:49:39 -442.567378 1.5942 BFGS: 260 16:49:39 -442.849779 1.5817 BFGS: 261 16:49:39 -443.122430 1.5701 BFGS: 262 16:49:39 -443.385709 1.5594 BFGS: 263 16:49:39 -443.640330 1.5496 BFGS: 264 16:49:39 -443.886944 1.5406 BFGS: 265 16:49:39 -444.126355 1.5323 BFGS: 266 16:49:39 -444.359281 1.5247 BFGS: 267 16:49:39 -444.586502 1.5178 BFGS: 268 16:49:39 -444.808718 1.5114 BFGS: 269 16:49:39 -445.026646 1.5063 BFGS: 270 16:49:39 -445.240930 1.5139 BFGS: 271 16:49:40 -445.452191 1.5212 BFGS: 272 16:49:40 -445.660953 1.5283 BFGS: 273 16:49:40 -445.867659 1.5356 BFGS: 274 16:49:40 -446.072627 1.5431 BFGS: 275 16:49:40 -446.276090 1.5512 BFGS: 276 16:49:40 -446.478672 1.5598 BFGS: 277 16:49:40 -446.683494 1.5693 BFGS: 278 16:49:40 -446.893167 1.5793 BFGS: 279 16:49:40 -447.110673 1.5906 BFGS: 280 16:49:40 -447.338770 1.6028 BFGS: 281 16:49:40 -447.580174 1.6160 BFGS: 282 16:49:40 -447.836785 1.6296 BFGS: 283 16:49:40 -448.109125 1.6431 BFGS: 284 16:49:41 -448.395655 1.6560 BFGS: 285 16:49:41 -448.692701 1.6680 BFGS: 286 16:49:41 -448.995004 1.6788 BFGS: 287 16:49:41 -449.296864 1.6882 BFGS: 288 16:49:41 -449.593347 1.6960 BFGS: 289 16:49:41 -449.880995 1.7022 BFGS: 290 16:49:41 -450.157885 1.7071 BFGS: 291 16:49:41 -450.423379 1.7111 BFGS: 292 16:49:41 -450.677813 1.7149 BFGS: 293 16:49:41 -450.922127 1.7191 BFGS: 294 16:49:41 -451.157482 1.7242 BFGS: 295 16:49:41 -451.385044 1.7305 BFGS: 296 16:49:41 -451.605991 1.7382 BFGS: 297 16:49:41 -451.822046 1.7474 BFGS: 298 16:49:42 -452.039901 1.7588 BFGS: 299 16:49:42 -452.356665 1.7884 BFGS: 300 16:49:42 -452.562953 1.7939 BFGS: 301 16:49:42 -452.869015 1.7805 BFGS: 302 16:49:42 -453.075891 1.7897 BFGS: 303 16:49:42 -453.269264 1.7980 BFGS: 304 16:49:42 -453.453087 1.8066 BFGS: 305 16:49:42 -453.629059 1.8154 BFGS: 306 16:49:42 -453.798434 1.8242 BFGS: 307 16:49:42 -453.962933 1.8328 BFGS: 308 16:49:42 -454.124916 1.8410 BFGS: 309 16:49:43 -454.286994 1.8484 BFGS: 310 16:49:43 -454.451496 1.8550 BFGS: 311 16:49:43 -454.620260 1.8605 BFGS: 312 16:49:43 -454.794710 1.8649 BFGS: 313 16:49:43 -454.975993 1.8682 BFGS: 314 16:49:43 -455.165085 1.8703 BFGS: 315 16:49:43 -455.362861 1.8712 BFGS: 316 16:49:43 -455.570162 1.8709 BFGS: 317 16:49:43 -455.787842 1.8695 BFGS: 318 16:49:43 -456.016815 1.8668 BFGS: 319 16:49:43 -456.258088 1.8629 BFGS: 320 16:49:44 -456.512783 1.8578 BFGS: 321 16:49:44 -456.782115 1.8514 BFGS: 322 16:49:44 -457.067308 1.8435 BFGS: 323 16:49:44 -457.369400 1.8341 BFGS: 324 16:49:44 -457.688906 1.8231 BFGS: 325 16:49:44 -458.025353 1.8104 BFGS: 326 16:49:44 -458.376849 1.7957 BFGS: 327 16:49:44 -458.739946 1.7790 BFGS: 328 16:49:44 -459.110022 1.7605 BFGS: 329 16:49:44 -459.482094 1.7564 BFGS: 330 16:49:44 -459.851694 1.7714 BFGS: 331 16:49:45 -460.215423 1.7847 BFGS: 332 16:49:45 -460.571086 1.7962 BFGS: 333 16:49:45 -460.917534 1.8057 BFGS: 334 16:49:45 -461.254386 1.8135 BFGS: 335 16:49:45 -461.581763 1.8196 BFGS: 336 16:49:45 -461.900083 1.8242 BFGS: 337 16:49:45 -462.209915 1.8275 BFGS: 338 16:49:45 -462.511891 1.8296 BFGS: 339 16:49:45 -462.806653 1.8308 BFGS: 340 16:49:45 -463.094822 1.8312 BFGS: 341 16:49:45 -463.376981 1.8308 BFGS: 342 16:49:46 -463.653669 1.8298 BFGS: 343 16:49:46 -463.925378 1.8283 BFGS: 344 16:49:46 -464.192553 1.8264 BFGS: 345 16:49:46 -464.455597 1.8241 BFGS: 346 16:49:46 -464.714871 1.8214 BFGS: 347 16:49:46 -464.970697 1.8184 BFGS: 348 16:49:46 -465.223365 1.8151 BFGS: 349 16:49:46 -465.473134 1.8116 BFGS: 350 16:49:46 -465.720234 1.8078 BFGS: 351 16:49:46 -465.964870 1.8038 BFGS: 352 16:49:47 -466.207227 1.7996 BFGS: 353 16:49:47 -466.447468 1.7951 BFGS: 354 16:49:47 -466.685741 1.7905 BFGS: 355 16:49:47 -466.922177 1.7857 BFGS: 356 16:49:47 -467.156895 1.7806 BFGS: 357 16:49:47 -467.389999 1.7753 BFGS: 358 16:49:47 -467.621586 1.7699 BFGS: 359 16:49:47 -467.851740 1.7642 BFGS: 360 16:49:47 -468.080538 1.7584 BFGS: 361 16:49:47 -468.308048 1.7524 BFGS: 362 16:49:47 -468.534328 1.7461 BFGS: 363 16:49:47 -468.759433 1.7397 BFGS: 364 16:49:48 -468.983404 1.7331 BFGS: 365 16:49:48 -469.206278 1.7263 BFGS: 366 16:49:48 -469.428081 1.7193 BFGS: 367 16:49:48 -469.648829 1.7121 BFGS: 368 16:49:48 -469.868527 1.7047 BFGS: 369 16:49:48 -470.087168 1.6970 BFGS: 370 16:49:48 -470.304731 1.6891 BFGS: 371 16:49:48 -470.521183 1.6810 BFGS: 372 16:49:48 -470.736475 1.6726 BFGS: 373 16:49:48 -470.950546 1.6638 BFGS: 374 16:49:48 -471.163324 1.6547 BFGS: 375 16:49:49 -471.374732 1.6452 BFGS: 376 16:49:49 -471.584690 1.6353 BFGS: 377 16:49:49 -471.793123 1.6250 BFGS: 378 16:49:49 -471.999969 1.6143 BFGS: 379 16:49:49 -472.205187 1.6031 BFGS: 380 16:49:49 -472.408762 1.5915 BFGS: 381 16:49:49 -472.610710 1.5795 BFGS: 382 16:49:49 -472.811079 1.5670 BFGS: 383 16:49:49 -473.009952 1.5542 BFGS: 384 16:49:49 -473.207441 1.5410 BFGS: 385 16:49:49 -473.403687 1.5274 BFGS: 386 16:49:50 -473.598851 1.5134 BFGS: 387 16:49:50 -473.793112 1.4989 BFGS: 388 16:49:50 -473.986661 1.4839 BFGS: 389 16:49:50 -474.179691 1.4684 BFGS: 390 16:49:50 -474.372397 1.4523 BFGS: 391 16:49:50 -474.564966 1.4354 BFGS: 392 16:49:50 -474.757573 1.4177 BFGS: 393 16:49:50 -474.950372 1.3991 BFGS: 394 16:49:50 -475.143490 1.3793 BFGS: 395 16:49:50 -475.337023 1.3583 BFGS: 396 16:49:50 -475.531029 1.3360 BFGS: 397 16:49:51 -475.725524 1.3121 BFGS: 398 16:49:51 -475.916923 1.2872 BFGS: 399 16:49:51 -476.105146 1.2611 BFGS: 400 16:49:51 -476.290119 1.2339 BFGS: 401 16:49:51 -476.471749 1.2057 BFGS: 402 16:49:51 -476.649936 1.1765 BFGS: 403 16:49:51 -476.824576 1.1464 BFGS: 404 16:49:51 -476.995572 1.1156 BFGS: 405 16:49:51 -477.162842 1.0843 BFGS: 406 16:49:51 -477.326321 1.0702 BFGS: 407 16:49:51 -477.485967 1.0579 BFGS: 408 16:49:51 -477.641767 1.0451 BFGS: 409 16:49:52 -477.793733 1.0318 BFGS: 410 16:49:52 -477.941905 1.0181 BFGS: 411 16:49:52 -478.086347 1.0040 BFGS: 412 16:49:52 -478.227148 0.9895 BFGS: 413 16:49:52 -478.364419 0.9748 BFGS: 414 16:49:52 -478.498289 0.9597 BFGS: 415 16:49:52 -478.628906 0.9444 BFGS: 416 16:49:52 -478.756431 0.9289 BFGS: 417 16:49:52 -478.881040 0.9132 BFGS: 418 16:49:52 -479.002918 0.8974 BFGS: 419 16:49:52 -479.122261 0.8815 BFGS: 420 16:49:53 -479.239271 0.8656 BFGS: 421 16:49:53 -479.354151 0.8496 BFGS: 422 16:49:53 -479.467107 0.8336 BFGS: 423 16:49:53 -479.578344 0.8177 BFGS: 424 16:49:53 -479.688060 0.8018 BFGS: 425 16:49:53 -479.796447 0.7859 BFGS: 426 16:49:53 -479.903685 0.7701 BFGS: 427 16:49:53 -480.009941 0.7544 BFGS: 428 16:49:53 -480.115367 0.7387 BFGS: 429 16:49:53 -480.220098 0.7230 BFGS: 430 16:49:53 -480.324249 0.7074 BFGS: 431 16:49:54 -480.427916 0.6918 BFGS: 432 16:49:54 -480.531176 0.6762 BFGS: 433 16:49:54 -480.634083 0.6605 BFGS: 434 16:49:54 -480.736673 0.6449 BFGS: 435 16:49:54 -480.838963 0.6292 BFGS: 436 16:49:54 -480.940950 0.6134 BFGS: 437 16:49:54 -481.042613 0.5975 BFGS: 438 16:49:54 -481.143914 0.5815 BFGS: 439 16:49:54 -481.244799 0.5655 BFGS: 440 16:49:54 -481.345199 0.5521 BFGS: 441 16:49:54 -481.445029 0.5480 BFGS: 442 16:49:55 -481.544195 0.5541 BFGS: 443 16:49:55 -481.642589 0.5588 BFGS: 444 16:49:55 -481.740095 0.5622 BFGS: 445 16:49:55 -481.836588 0.5642 BFGS: 446 16:49:55 -481.931939 0.5650 BFGS: 447 16:49:55 -482.026015 0.5645 BFGS: 448 16:49:55 -482.118681 0.5627 BFGS: 449 16:49:55 -482.209805 0.5598 BFGS: 450 16:49:55 -482.299256 0.5557 BFGS: 451 16:49:55 -482.386908 0.5506 BFGS: 452 16:49:55 -482.472645 0.5444 BFGS: 453 16:49:56 -482.556355 0.5374 BFGS: 454 16:49:56 -482.637939 0.5295 BFGS: 455 16:49:56 -482.717305 0.5207 BFGS: 456 16:49:56 -482.794375 0.5113 BFGS: 457 16:49:56 -482.869080 0.5011 BFGS: 458 16:49:56 -482.941361 0.4903 BFGS: 459 16:49:56 -483.011173 0.4790 BFGS: 460 16:49:56 -483.078477 0.4671 BFGS: 461 16:49:56 -483.143246 0.4610 BFGS: 462 16:49:56 -483.205461 0.4547 BFGS: 463 16:49:57 -483.265110 0.4481 BFGS: 464 16:49:57 -483.322191 0.4413 BFGS: 465 16:49:57 -483.376704 0.4341 BFGS: 466 16:49:57 -483.428659 0.4267 BFGS: 467 16:49:57 -483.478070 0.4191 BFGS: 468 16:49:57 -483.524955 0.4111 BFGS: 469 16:49:57 -483.569339 0.4029 BFGS: 470 16:49:57 -483.611251 0.3944 BFGS: 471 16:49:57 -483.650722 0.3856 BFGS: 472 16:49:57 -483.687794 0.3765 BFGS: 473 16:49:57 -483.722510 0.3672 BFGS: 474 16:49:58 -483.754924 0.3575 BFGS: 475 16:49:58 -483.785094 0.3475 BFGS: 476 16:49:58 -483.813094 0.3371 BFGS: 477 16:49:58 -483.839005 0.3264 BFGS: 478 16:49:58 -483.862928 0.3152 BFGS: 479 16:49:58 -483.884504 0.3039 BFGS: 480 16:49:58 -483.903556 0.2926 BFGS: 481 16:49:58 -483.920487 0.2815 BFGS: 482 16:49:58 -483.935669 0.2705 BFGS: 483 16:49:58 -483.949437 0.2596 BFGS: 484 16:49:59 -483.962089 0.2488 BFGS: 485 16:49:59 -483.973882 0.2382 BFGS: 486 16:49:59 -483.985037 0.2333 BFGS: 487 16:49:59 -483.995749 0.2368 BFGS: 488 16:49:59 -484.006183 0.2390 BFGS: 489 16:49:59 -484.016483 0.2397 BFGS: 490 16:49:59 -484.026772 0.2390 BFGS: 491 16:49:59 -484.037145 0.2372 BFGS: 492 16:49:59 -484.047675 0.2503 BFGS: 493 16:49:59 -484.058405 0.2648 BFGS: 494 16:49:59 -484.069355 0.2797 BFGS: 495 16:50:00 -484.080521 0.2948 BFGS: 496 16:50:00 -484.091888 0.3098 BFGS: 497 16:50:00 -484.103438 0.3248 BFGS: 498 16:50:00 -484.115162 0.3395 BFGS: 499 16:50:00 -484.127074 0.3539 BFGS: 500 16:50:00 -484.139215 0.3679 BFGS: 501 16:50:00 -484.151664 0.3816 BFGS: 502 16:50:00 -484.164533 0.3949 BFGS: 503 16:50:00 -484.177960 0.4079 BFGS: 504 16:50:00 -484.192106 0.4207 BFGS: 505 16:50:01 -484.207129 0.4335 BFGS: 506 16:50:01 -484.223172 0.4464 BFGS: 507 16:50:01 -484.240337 0.4599 BFGS: 508 16:50:01 -484.258673 0.4741 BFGS: 509 16:50:01 -484.278159 0.4893 BFGS: 510 16:50:01 -484.298701 0.5059 BFGS: 511 16:50:01 -484.320129 0.5242 BFGS: 512 16:50:01 -484.342095 0.5442 BFGS: 513 16:50:01 -484.366115 0.5666 BFGS: 514 16:50:01 -484.393810 0.5921 BFGS: 515 16:50:01 -484.426784 0.6211 BFGS: 516 16:50:02 -484.466668 0.6538 BFGS: 517 16:50:02 -484.515082 0.6897 BFGS: 518 16:50:02 -484.573417 0.7275 BFGS: 519 16:50:02 -484.642417 0.7649 BFGS: 520 16:50:02 -484.721585 0.7984 BFGS: 521 16:50:02 -484.808653 0.8240 BFGS: 522 16:50:02 -484.899344 0.8382 BFGS: 523 16:50:02 -484.987106 0.8401 BFGS: 524 16:50:02 -485.070065 0.8309 BFGS: 525 16:50:02 -485.148613 0.8208 BFGS: 526 16:50:02 -485.223997 0.8192 BFGS: 527 16:50:03 -485.297426 0.8115 BFGS: 528 16:50:03 -485.369756 0.7990 BFGS: 529 16:50:03 -485.441528 0.7829 BFGS: 530 16:50:03 -485.513087 0.7639 BFGS: 531 16:50:03 -485.584675 0.7612 BFGS: 532 16:50:03 -485.656468 0.7607 BFGS: 533 16:50:03 -485.727457 0.7587 BFGS: 534 16:50:03 -485.795871 0.7551 BFGS: 535 16:50:03 -485.862190 0.7497 BFGS: 536 16:50:03 -485.926817 0.7423 BFGS: 537 16:50:04 -485.990100 0.7326 BFGS: 538 16:50:04 -486.052351 0.7205 BFGS: 539 16:50:04 -486.113868 0.7054 BFGS: 540 16:50:04 -486.174957 0.6872 BFGS: 541 16:50:04 -486.235945 0.6655 BFGS: 542 16:50:04 -486.297201 0.6397 BFGS: 543 16:50:04 -486.359157 0.6094 BFGS: 544 16:50:04 -486.422327 0.5740 BFGS: 545 16:50:04 -486.487337 0.5584 BFGS: 546 16:50:04 -486.554958 0.5641 BFGS: 547 16:50:04 -486.626158 0.5671 BFGS: 548 16:50:05 -486.702166 0.5658 BFGS: 549 16:50:05 -486.769945 0.5595 BFGS: 550 16:50:05 -486.823509 0.5499 BFGS: 551 16:50:05 -486.869710 0.5380 BFGS: 552 16:50:05 -486.911590 0.5242 BFGS: 553 16:50:05 -486.950608 0.5089 BFGS: 554 16:50:05 -486.987492 0.4922 BFGS: 555 16:50:05 -487.022591 0.4742 BFGS: 556 16:50:05 -487.056039 0.4550 BFGS: 557 16:50:05 -487.087837 0.4347 BFGS: 558 16:50:05 -487.117903 0.4133 BFGS: 559 16:50:06 -487.146102 0.3911 BFGS: 560 16:50:06 -487.171337 0.3690 BFGS: 561 16:50:06 -487.193705 0.3473 BFGS: 562 16:50:06 -487.213487 0.3261 BFGS: 563 16:50:06 -487.230920 0.3055 BFGS: 564 16:50:06 -487.246198 0.2855 BFGS: 565 16:50:06 -487.259465 0.2663 BFGS: 566 16:50:06 -487.270810 0.2479 BFGS: 567 16:50:06 -487.280270 0.2304 BFGS: 568 16:50:06 -487.287860 0.2141 BFGS: 569 16:50:06 -487.293678 0.1994 BFGS: 570 16:50:06 -487.297690 0.1916 BFGS: 571 16:50:07 -487.301450 0.1938 BFGS: 572 16:50:07 -487.306854 0.2098 BFGS: 573 16:50:07 -487.311391 0.2287 BFGS: 574 16:50:07 -487.314730 0.2447 BFGS: 575 16:50:07 -487.317399 0.2554 BFGS: 576 16:50:07 -487.320585 0.2622 BFGS: 577 16:50:07 -487.324258 0.2593 BFGS: 578 16:50:07 -487.328074 0.2444 BFGS: 579 16:50:07 -487.330741 0.2274 BFGS: 580 16:50:07 -487.332859 0.2111 BFGS: 581 16:50:07 -487.334602 0.2010 BFGS: 582 16:50:08 -487.336970 0.1936 BFGS: 583 16:50:08 -487.338894 0.1961 BFGS: 584 16:50:08 -487.340822 0.2064 BFGS: 585 16:50:08 -487.342371 0.2171 BFGS: 586 16:50:08 -487.344276 0.2292 BFGS: 587 16:50:08 -487.345895 0.2340 BFGS: 588 16:50:08 -487.347198 0.2311 BFGS: 589 16:50:08 -487.347920 0.2248 BFGS: 590 16:50:08 -487.348456 0.2178 BFGS: 591 16:50:08 -487.348862 0.2135 BFGS: 592 16:50:08 -487.349378 0.2104 BFGS: 593 16:50:08 -487.349744 0.2112 BFGS: 594 16:50:09 -487.350012 0.2141 BFGS: 595 16:50:09 -487.350205 0.2164 BFGS: 596 16:50:09 -487.350401 0.2177 BFGS: 597 16:50:09 -487.350572 0.2168 BFGS: 598 16:50:09 -487.350688 0.2143 BFGS: 599 16:50:09 -487.350750 0.2121 BFGS: 600 16:50:09 -487.350786 0.2108 BFGS: 601 16:50:09 -487.350807 0.2104 BFGS: 602 16:50:09 -487.350822 0.2107 BFGS: 603 16:50:09 -487.350832 0.2115 BFGS: 604 16:50:09 -487.350838 0.2123 BFGS: 605 16:50:09 -487.350842 0.2129 BFGS: 606 16:50:09 -487.350845 0.2133 BFGS: 607 16:50:10 -487.350848 0.2134 BFGS: 608 16:50:10 -487.350849 0.2133 BFGS: 609 16:50:10 -487.350850 0.2131 BFGS: 610 16:50:10 -487.350850 0.2130 BFGS: 611 16:50:10 -487.350851 0.2129 BFGS: 612 16:50:10 -487.350851 0.2129 BFGS: 613 16:50:10 -487.350851 0.2129 BFGS: 614 16:50:10 -487.350851 0.2129 BFGS: 615 16:50:10 -487.350851 0.2130 BFGS: 616 16:50:10 -487.350851 0.2130 BFGS: 617 16:50:10 -487.350851 0.2130 BFGS: 618 16:50:10 -487.350851 0.2130 BFGS: 619 16:50:10 -487.350851 0.2130 BFGS: 620 16:50:10 -487.350851 0.2130 BFGS: 621 16:50:11 -487.350851 0.2130 BFGS: 622 16:50:11 -487.350851 0.2130 BFGS: 623 16:50:11 -487.350851 0.2130 BFGS: 624 16:50:11 -487.350851 0.2130 BFGS: 625 16:50:11 -487.350851 0.2130 BFGS: 626 16:50:11 -487.350851 0.2130 BFGS: 627 16:50:11 -487.350851 0.2130 BFGS: 628 16:50:11 -487.350851 0.2130 BFGS: 629 16:50:11 -487.350851 0.2131 BFGS: 630 16:50:11 -487.350852 0.2131 BFGS: 631 16:50:11 -487.350853 0.2132 BFGS: 632 16:50:11 -487.350856 0.2134 BFGS: 633 16:50:11 -487.350864 0.2137 BFGS: 634 16:50:12 -487.350884 0.2142 BFGS: 635 16:50:12 -487.350938 0.2149 BFGS: 636 16:50:12 -487.351079 0.2159 BFGS: 637 16:50:12 -487.351447 0.2175 BFGS: 638 16:50:12 -487.352401 0.2195 BFGS: 639 16:50:12 -487.354851 0.2215 BFGS: 640 16:50:12 -487.360931 0.2210 BFGS: 641 16:50:12 -487.368428 0.2168 BFGS: 642 16:50:12 -487.377209 0.2100 BFGS: 643 16:50:12 -487.386924 0.2015 BFGS: 644 16:50:12 -487.397190 0.1916 BFGS: 645 16:50:12 -487.407626 0.1807 BFGS: 646 16:50:13 -487.417853 0.1704 BFGS: 647 16:50:13 -487.427513 0.1582 BFGS: 648 16:50:13 -487.436285 0.1439 BFGS: 649 16:50:13 -487.443890 0.1294 BFGS: 650 16:50:13 -487.450096 0.1153 BFGS: 651 16:50:13 -487.454709 0.1008 BFGS: 652 16:50:13 -487.457541 0.0928 BFGS: 653 16:50:13 -487.458550 0.1053 BFGS: 654 16:50:13 -487.458690 0.1063 BFGS: 655 16:50:13 -487.460721 0.1168 BFGS: 656 16:50:13 -487.462808 0.1217 BFGS: 657 16:50:13 -487.468506 0.1554 BFGS: 658 16:50:14 -487.474553 0.1885 BFGS: 659 16:50:14 -487.481369 0.2089 BFGS: 660 16:50:14 -487.488814 0.2218 BFGS: 661 16:50:14 -487.496719 0.2294 BFGS: 662 16:50:14 -487.504940 0.2330 BFGS: 663 16:50:14 -487.513353 0.2331 BFGS: 664 16:50:14 -487.521845 0.2302 BFGS: 665 16:50:14 -487.530310 0.2244 BFGS: 666 16:50:14 -487.538642 0.2159 BFGS: 667 16:50:14 -487.546734 0.2047 BFGS: 668 16:50:14 -487.554470 0.1909 BFGS: 669 16:50:14 -487.561732 0.1745 BFGS: 670 16:50:15 -487.568391 0.1554 BFGS: 671 16:50:15 -487.574310 0.1337 BFGS: 672 16:50:15 -487.579339 0.1091 BFGS: 673 16:50:15 -487.583313 0.0814 BFGS: 674 16:50:15 -487.585944 0.0512 BFGS: 675 16:50:15 -487.587168 0.0179 BFGS: 676 16:50:15 -487.587268 0.0051 BFGS: 677 16:50:15 -487.587284 0.0020 BFGS: 678 16:50:15 -487.587296 0.0006 BFGS: 679 16:50:15 -487.587296 0.0002 BFGS: 680 16:50:15 -487.587296 0.0001 BFGS: 681 16:50:15 -487.587296 0.0000 BFGS: 682 16:50:16 -487.587296 0.0000 BFGS: 683 16:50:16 -487.587296 0.0000 BFGS: 684 16:50:16 -487.587296 0.0000 BFGS: 685 16:50:16 -487.587296 0.0000 BFGS: 686 16:50:16 -487.587296 0.0000 Minimization converged after 686 steps. Maximum force component: 7.216900868577087e-09 eV/Angstrom Maximum stress component: 1.3777782131259658e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 9.51793144e-02 2.50000000e-01] [0.00000000e+00 9.04820686e-01 7.50000000e-01] [5.00000000e-01 5.95179314e-01 2.50000000e-01] [5.00000000e-01 4.04820686e-01 7.50000000e-01] [4.03167513e-01 1.38122874e-16 2.39237471e-32] [5.96832487e-01 1.38122874e-16 5.00000000e-01] [9.03167513e-01 5.00000000e-01 3.93357756e-32] [9.68324873e-02 5.00000000e-01 5.00000000e-01] [5.96832487e-01 1.38122874e-16 1.38702713e-32] [4.03167513e-01 1.38122874e-16 5.00000000e-01] [9.68324873e-02 5.00000000e-01 1.07891412e-32] [9.03167513e-01 5.00000000e-01 5.00000000e-01] [3.32593730e-36 7.89516952e-01 5.45808386e-01] [0.00000000e+00 2.10483048e-01 4.58083856e-02] [0.00000000e+00 7.89516952e-01 9.54191614e-01] [0.00000000e+00 2.10483048e-01 4.54191614e-01] [5.00000000e-01 2.89516952e-01 5.45808386e-01] [5.00000000e-01 7.10483048e-01 4.58083856e-02] [5.00000000e-01 2.89516952e-01 9.54191614e-01] [5.00000000e-01 7.10483048e-01 4.54191614e-01] [1.44899216e-37 6.20928318e-01 6.07429796e-01] [0.00000000e+00 3.79071682e-01 1.07429796e-01] [0.00000000e+00 6.20928318e-01 8.92570204e-01] [1.24961707e-36 3.79071682e-01 3.92570204e-01] [5.00000000e-01 1.20928318e-01 6.07429796e-01] [5.00000000e-01 8.79071682e-01 1.07429796e-01] [5.00000000e-01 1.20928318e-01 8.92570204e-01] [5.00000000e-01 8.79071682e-01 3.92570204e-01] [1.20184356e-01 9.93828607e-01 2.50000000e-01] [8.79815644e-01 6.17139310e-03 7.50000000e-01] [8.79815644e-01 9.93828607e-01 2.50000000e-01] [1.20184356e-01 6.17139310e-03 7.50000000e-01] [6.20184356e-01 4.93828607e-01 2.50000000e-01] [3.79815644e-01 5.06171393e-01 7.50000000e-01] [3.79815644e-01 4.93828607e-01 2.50000000e-01] [6.20184356e-01 5.06171393e-01 7.50000000e-01] [4.32164962e-01 3.26058785e-01 2.50000000e-01] [5.67835038e-01 6.73941215e-01 7.50000000e-01] [5.67835038e-01 3.26058785e-01 2.50000000e-01] [4.32164962e-01 6.73941215e-01 7.50000000e-01] [9.32164962e-01 8.26058785e-01 2.50000000e-01] [6.78350381e-02 1.73941215e-01 7.50000000e-01] [6.78350381e-02 8.26058785e-01 2.50000000e-01] [9.32164962e-01 1.73941215e-01 7.50000000e-01] [6.30472337e-01 3.97794801e-01 4.99298912e-01] [3.69527663e-01 6.02205199e-01 9.99298912e-01] [3.69527663e-01 3.97794801e-01 7.01087899e-04] [6.30472337e-01 6.02205199e-01 5.00701088e-01] [1.30472337e-01 8.97794801e-01 4.99298912e-01] [8.69527663e-01 1.02205199e-01 9.99298912e-01] [8.69527663e-01 8.97794801e-01 7.01087899e-04] [1.30472337e-01 1.02205199e-01 5.00701088e-01] [3.69527663e-01 6.02205199e-01 5.00701088e-01] [6.30472337e-01 3.97794801e-01 7.01087899e-04] [6.30472337e-01 6.02205199e-01 9.99298912e-01] [3.69527663e-01 3.97794801e-01 4.99298912e-01] [8.69527663e-01 1.02205199e-01 5.00701088e-01] [1.30472337e-01 8.97794801e-01 7.01087899e-04] [1.30472337e-01 1.02205199e-01 9.99298912e-01] [8.69527663e-01 8.97794801e-01 4.99298912e-01] [6.21330946e-01 1.94425000e-01 4.07952768e-01] [3.78669054e-01 8.05575000e-01 9.07952768e-01] [3.78669054e-01 1.94425000e-01 9.20472318e-02] [6.21330946e-01 8.05575000e-01 5.92047232e-01] [1.21330946e-01 6.94425000e-01 4.07952768e-01] [8.78669054e-01 3.05575000e-01 9.07952768e-01] [8.78669054e-01 6.94425000e-01 9.20472318e-02] [1.21330946e-01 3.05575000e-01 5.92047232e-01] [3.78669054e-01 8.05575000e-01 5.92047232e-01] [6.21330946e-01 1.94425000e-01 9.20472318e-02] [6.21330946e-01 8.05575000e-01 9.07952768e-01] [3.78669054e-01 1.94425000e-01 4.07952768e-01] [8.78669054e-01 3.05575000e-01 5.92047232e-01] [1.21330946e-01 6.94425000e-01 9.20472318e-02] [1.21330946e-01 3.05575000e-01 9.07952768e-01] [8.78669054e-01 6.94425000e-01 4.07952768e-01] [7.35490248e-01 6.10902350e-02 3.88778442e-01] [2.64509752e-01 9.38909765e-01 8.88778442e-01] [2.64509752e-01 6.10902350e-02 1.11221558e-01] [7.35490248e-01 9.38909765e-01 6.11221558e-01] [2.35490248e-01 5.61090235e-01 3.88778442e-01] [7.64509752e-01 4.38909765e-01 8.88778442e-01] [7.64509752e-01 5.61090235e-01 1.11221558e-01] [2.35490248e-01 4.38909765e-01 6.11221558e-01] [2.64509752e-01 9.38909765e-01 6.11221558e-01] [7.35490248e-01 6.10902350e-02 1.11221558e-01] [7.35490248e-01 9.38909765e-01 8.88778442e-01] [2.64509752e-01 6.10902350e-02 3.88778442e-01] [7.64509752e-01 4.38909765e-01 6.11221558e-01] [2.35490248e-01 5.61090235e-01 1.11221558e-01] [2.35490248e-01 4.38909765e-01 8.88778442e-01] [7.64509752e-01 5.61090235e-01 3.88778442e-01]] cellpar = Cell([[15.808774579894289, 2.9574886143682814e-36, 0.0], [3.3984554089945416e-36, 13.462231156731857, 0.0], [0.0, 0.0, 8.672115569876896]]) forces = [[ 9.61224913e-46 3.80768038e-09 4.27568309e-31] [-9.61224913e-46 -3.80768038e-09 -3.20676231e-31] [ 9.61224913e-46 3.80768038e-09 4.27568309e-31] [-9.61224913e-46 -3.80768038e-09 -5.34460386e-31] [-3.78118317e-09 -7.07379697e-46 8.55136617e-31] [ 3.78118317e-09 7.07379697e-46 -1.71027323e-30] [-3.78118317e-09 -7.07379697e-46 0.00000000e+00] [ 3.78118317e-09 7.07379697e-46 -1.71027323e-30] [ 3.78118317e-09 7.07379697e-46 8.55136617e-31] [-3.78118317e-09 -7.07379697e-46 0.00000000e+00] [ 3.78118317e-09 7.07379697e-46 1.49648908e-30] [-3.78118317e-09 -7.07379697e-46 0.00000000e+00] [ 9.86552664e-46 3.90801067e-09 -2.04866800e-09] [-9.86552664e-46 -3.90801067e-09 -2.04866800e-09] [ 9.86552664e-46 3.90801067e-09 2.04866800e-09] [-9.86552664e-46 -3.90801067e-09 2.04866800e-09] [ 9.86552664e-46 3.90801067e-09 -2.04866800e-09] [-9.86552664e-46 -3.90801067e-09 -2.04866800e-09] [ 9.86552664e-46 3.90801067e-09 2.04866800e-09] [-9.86552664e-46 -3.90801067e-09 2.04866800e-09] [ 1.94858191e-31 -4.38994337e-10 3.30063714e-09] [-1.94858191e-31 4.38994337e-10 3.30063714e-09] [-1.10821354e-46 -4.38994337e-10 -3.30063714e-09] [-3.89716382e-31 4.38994337e-10 -3.30063714e-09] [ 1.94858191e-31 -4.38994337e-10 3.30063714e-09] [-9.74290955e-32 4.38994337e-10 3.30063714e-09] [ 9.74290955e-32 -4.38994337e-10 -3.30063714e-09] [-1.94858191e-31 4.38994337e-10 -3.30063714e-09] [-2.83853512e-09 -3.27868459e-09 0.00000000e+00] [ 2.83853512e-09 3.27868459e-09 -1.81716531e-30] [ 2.83853512e-09 -3.27868459e-09 1.71027323e-30] [-2.83853512e-09 3.27868459e-09 -8.55136617e-31] [-2.83853512e-09 -3.27868459e-09 8.55136617e-31] [ 2.83853512e-09 3.27868459e-09 -2.13784154e-30] [ 2.83853512e-09 -3.27868459e-09 1.71027323e-30] [-2.83853512e-09 3.27868459e-09 -1.71027323e-30] [-7.21690087e-09 2.56952638e-09 1.71027323e-30] [ 7.21690087e-09 -2.56952638e-09 -1.71027323e-30] [ 7.21690087e-09 2.56952638e-09 1.71027323e-30] [-7.21690087e-09 -2.56952638e-09 -1.71027323e-30] [-7.21690087e-09 2.56952638e-09 1.71027323e-30] [ 7.21690087e-09 -2.56952638e-09 -1.71027323e-30] [ 7.21690087e-09 2.56952638e-09 8.55136617e-31] [-7.21690087e-09 -2.56952638e-09 -8.55136617e-31] [ 2.28729735e-10 -1.05876331e-09 1.14290388e-09] [-2.28729735e-10 1.05876331e-09 1.14290388e-09] [-2.28729735e-10 -1.05876331e-09 -1.14290388e-09] [ 2.28729735e-10 1.05876331e-09 -1.14290388e-09] [ 2.28729735e-10 -1.05876331e-09 1.14290388e-09] [-2.28729735e-10 1.05876331e-09 1.14290388e-09] [-2.28729735e-10 -1.05876331e-09 -1.14290388e-09] [ 2.28729735e-10 1.05876331e-09 -1.14290388e-09] [-2.28729735e-10 1.05876331e-09 -1.14290388e-09] [ 2.28729735e-10 -1.05876331e-09 -1.14290388e-09] [ 2.28729735e-10 1.05876331e-09 1.14290388e-09] [-2.28729735e-10 -1.05876331e-09 1.14290388e-09] [-2.28729735e-10 1.05876331e-09 -1.14290388e-09] [ 2.28729735e-10 -1.05876331e-09 -1.14290388e-09] [ 2.28729735e-10 1.05876331e-09 1.14290388e-09] [-2.28729735e-10 -1.05876331e-09 1.14290388e-09] [ 9.86152401e-10 -1.51738017e-09 -1.52279826e-09] [-9.86152401e-10 1.51738017e-09 -1.52279826e-09] [-9.86152401e-10 -1.51738017e-09 1.52279826e-09] [ 9.86152401e-10 1.51738017e-09 1.52279826e-09] [ 9.86152401e-10 -1.51738017e-09 -1.52279826e-09] [-9.86152401e-10 1.51738017e-09 -1.52279826e-09] [-9.86152401e-10 -1.51738017e-09 1.52279826e-09] [ 9.86152401e-10 1.51738017e-09 1.52279826e-09] [-9.86152401e-10 1.51738017e-09 1.52279826e-09] [ 9.86152401e-10 -1.51738017e-09 1.52279826e-09] [ 9.86152401e-10 1.51738017e-09 -1.52279826e-09] [-9.86152401e-10 -1.51738017e-09 -1.52279826e-09] [-9.86152401e-10 1.51738017e-09 1.52279826e-09] [ 9.86152401e-10 -1.51738017e-09 1.52279826e-09] [ 9.86152401e-10 1.51738017e-09 -1.52279826e-09] [-9.86152401e-10 -1.51738017e-09 -1.52279826e-09] [-1.17805077e-09 2.69660629e-09 6.95255638e-10] [ 1.17805077e-09 -2.69660629e-09 6.95255638e-10] [ 1.17805077e-09 2.69660629e-09 -6.95255638e-10] [-1.17805077e-09 -2.69660629e-09 -6.95255638e-10] [-1.17805077e-09 2.69660629e-09 6.95255638e-10] [ 1.17805077e-09 -2.69660629e-09 6.95255638e-10] [ 1.17805077e-09 2.69660629e-09 -6.95255638e-10] [-1.17805077e-09 -2.69660629e-09 -6.95255638e-10] [ 1.17805077e-09 -2.69660629e-09 -6.95255638e-10] [-1.17805077e-09 2.69660629e-09 -6.95255638e-10] [-1.17805077e-09 -2.69660629e-09 6.95255638e-10] [ 1.17805077e-09 2.69660629e-09 6.95255638e-10] [ 1.17805077e-09 -2.69660629e-09 -6.95255638e-10] [-1.17805077e-09 2.69660629e-09 -6.95255638e-10] [-1.17805077e-09 -2.69660629e-09 6.95255638e-10] [ 1.17805077e-09 2.69660629e-09 6.95255638e-10]] stress = [-5.53481858e-11 -1.37777821e-10 -1.04945688e-10 0.00000000e+00 0.00000000e+00 -1.12498153e-47] energy per atom = -5.29986191535393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0