element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_2fgh_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.341729', '0.39545162', '0.43632765', '0.28420802', '0.72413643', '0.18764467', '0.67474924', '0.78935612', '0.22947111', '0.62867751'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.43632765 0. 0. ] [0.28420802 0. 0. ] [0.22413643 0. 0.5 ] [0.50429848 0.49570152 0.68334619] [0.68030286 0.75981213 0.54916825]] spacegroup = 166 cell = [[18.3417, 0, 0], [-9.17085, 15.884378148593, 0], [0, 0, 7.2533]] ========================================= Step Time Energy fmax BFGS: 0 11:33:19 -131.443538 1.7342 BFGS: 1 11:33:19 -133.778169 1.3300 BFGS: 2 11:33:20 -136.837176 0.8547 BFGS: 3 11:33:20 -137.481632 0.7238 BFGS: 4 11:33:20 -137.867922 0.6531 BFGS: 5 11:33:21 -138.943447 0.5024 BFGS: 6 11:33:21 -139.286221 0.5882 BFGS: 7 11:33:21 -139.489261 0.5502 BFGS: 8 11:33:22 -140.003590 0.5124 BFGS: 9 11:33:22 -140.248145 0.5170 BFGS: 10 11:33:22 -140.361339 0.5407 BFGS: 11 11:33:22 -140.403724 0.5565 BFGS: 12 11:33:23 -140.462926 0.5707 BFGS: 13 11:33:23 -140.520728 0.5687 BFGS: 14 11:33:23 -140.575959 0.5555 BFGS: 15 11:33:23 -140.624537 0.5366 BFGS: 16 11:33:24 -140.664329 0.5171 BFGS: 17 11:33:24 -140.698445 0.5000 BFGS: 18 11:33:24 -140.731096 0.4862 BFGS: 19 11:33:24 -140.764519 0.4750 BFGS: 20 11:33:25 -140.799381 0.4659 BFGS: 21 11:33:25 -140.835711 0.4581 BFGS: 22 11:33:25 -140.873343 0.4515 BFGS: 23 11:33:25 -140.912077 0.4456 BFGS: 24 11:33:26 -140.951728 0.4403 BFGS: 25 11:33:26 -140.992138 0.4354 BFGS: 26 11:33:26 -141.033177 0.4310 BFGS: 27 11:33:26 -141.074736 0.4268 BFGS: 28 11:33:27 -141.116729 0.4228 BFGS: 29 11:33:27 -141.159082 0.4191 BFGS: 30 11:33:27 -141.201738 0.4155 BFGS: 31 11:33:27 -141.244644 0.4121 BFGS: 32 11:33:27 -141.287760 0.4088 BFGS: 33 11:33:27 -141.331050 0.4056 BFGS: 34 11:33:28 -141.374483 0.4025 BFGS: 35 11:33:28 -141.418026 0.3995 BFGS: 36 11:33:28 -141.461658 0.3965 BFGS: 37 11:33:28 -141.505360 0.3937 BFGS: 38 11:33:28 -141.549113 0.3908 BFGS: 39 11:33:28 -141.592899 0.3881 BFGS: 40 11:33:28 -141.636702 0.3853 BFGS: 41 11:33:28 -141.680507 0.3826 BFGS: 42 11:33:28 -141.724300 0.3800 BFGS: 43 11:33:29 -141.768068 0.3774 BFGS: 44 11:33:29 -141.811798 0.3748 BFGS: 45 11:33:29 -141.855478 0.3722 BFGS: 46 11:33:29 -141.899096 0.3697 BFGS: 47 11:33:29 -141.942643 0.3672 BFGS: 48 11:33:29 -141.986107 0.3647 BFGS: 49 11:33:29 -142.029478 0.3622 BFGS: 50 11:33:29 -142.072748 0.3598 BFGS: 51 11:33:30 -142.115908 0.3574 BFGS: 52 11:33:30 -142.158948 0.3550 BFGS: 53 11:33:30 -142.201861 0.3526 BFGS: 54 11:33:30 -142.244639 0.3503 BFGS: 55 11:33:30 -142.287275 0.3479 BFGS: 56 11:33:30 -142.329761 0.3456 BFGS: 57 11:33:30 -142.372092 0.3433 BFGS: 58 11:33:30 -142.414260 0.3410 BFGS: 59 11:33:31 -142.456259 0.3387 BFGS: 60 11:33:31 -142.498085 0.3364 BFGS: 61 11:33:31 -142.539732 0.3342 BFGS: 62 11:33:31 -142.581194 0.3319 BFGS: 63 11:33:31 -142.622467 0.3297 BFGS: 64 11:33:32 -142.663546 0.3275 BFGS: 65 11:33:32 -142.704428 0.3252 BFGS: 66 11:33:32 -142.745109 0.3230 BFGS: 67 11:33:32 -142.785584 0.3209 BFGS: 68 11:33:32 -142.825851 0.3187 BFGS: 69 11:33:32 -142.865906 0.3165 BFGS: 70 11:33:33 -142.905747 0.3143 BFGS: 71 11:33:33 -142.945370 0.3122 BFGS: 72 11:33:33 -142.984774 0.3101 BFGS: 73 11:33:33 -143.023956 0.3079 BFGS: 74 11:33:33 -143.062914 0.3058 BFGS: 75 11:33:33 -143.101645 0.3037 BFGS: 76 11:33:33 -143.140150 0.3016 BFGS: 77 11:33:34 -143.178425 0.2995 BFGS: 78 11:33:34 -143.216470 0.2974 BFGS: 79 11:33:34 -143.254283 0.2953 BFGS: 80 11:33:34 -143.291863 0.2933 BFGS: 81 11:33:34 -143.329209 0.2912 BFGS: 82 11:33:34 -143.366321 0.2892 BFGS: 83 11:33:34 -143.403198 0.2871 BFGS: 84 11:33:34 -143.439839 0.2851 BFGS: 85 11:33:35 -143.476244 0.2831 BFGS: 86 11:33:35 -143.512412 0.2810 BFGS: 87 11:33:35 -143.548344 0.2790 BFGS: 88 11:33:35 -143.584039 0.2770 BFGS: 89 11:33:35 -143.619496 0.2750 BFGS: 90 11:33:35 -143.654717 0.2730 BFGS: 91 11:33:35 -143.689701 0.2711 BFGS: 92 11:33:35 -143.724449 0.2691 BFGS: 93 11:33:35 -143.758960 0.2671 BFGS: 94 11:33:36 -143.793235 0.2652 BFGS: 95 11:33:36 -143.827274 0.2632 BFGS: 96 11:33:36 -143.861079 0.2613 BFGS: 97 11:33:36 -143.894648 0.2594 BFGS: 98 11:33:36 -143.927984 0.2574 BFGS: 99 11:33:36 -143.961086 0.2555 BFGS: 100 11:33:36 -143.993955 0.2536 BFGS: 101 11:33:37 -144.026592 0.2517 BFGS: 102 11:33:37 -144.058998 0.2498 BFGS: 103 11:33:37 -144.091173 0.2479 BFGS: 104 11:33:37 -144.123119 0.2460 BFGS: 105 11:33:37 -144.154836 0.2442 BFGS: 106 11:33:37 -144.186313 0.2424 BFGS: 107 11:33:37 -144.217547 0.2406 BFGS: 108 11:33:37 -144.248549 0.2388 BFGS: 109 11:33:38 -144.279329 0.2370 BFGS: 110 11:33:38 -144.309889 0.2353 BFGS: 111 11:33:38 -144.340232 0.2335 BFGS: 112 11:33:38 -144.370359 0.2318 BFGS: 113 11:33:38 -144.400271 0.2300 BFGS: 114 11:33:38 -144.429970 0.2283 BFGS: 115 11:33:39 -144.459457 0.2266 BFGS: 116 11:33:39 -144.488734 0.2249 BFGS: 117 11:33:39 -144.517801 0.2232 BFGS: 118 11:33:39 -144.546660 0.2215 BFGS: 119 11:33:39 -144.575312 0.2198 BFGS: 120 11:33:39 -144.603759 0.2181 BFGS: 121 11:33:39 -144.632001 0.2164 BFGS: 122 11:33:40 -144.660041 0.2148 BFGS: 123 11:33:40 -144.687879 0.2131 BFGS: 124 11:33:40 -144.715516 0.2114 BFGS: 125 11:33:40 -144.742955 0.2098 BFGS: 126 11:33:40 -144.770196 0.2082 BFGS: 127 11:33:41 -144.797240 0.2065 BFGS: 128 11:33:41 -144.824089 0.2049 BFGS: 129 11:33:41 -144.850745 0.2033 BFGS: 130 11:33:41 -144.877208 0.2017 BFGS: 131 11:33:41 -144.903480 0.2001 BFGS: 132 11:33:41 -144.929563 0.1985 BFGS: 133 11:33:42 -144.955457 0.1970 BFGS: 134 11:33:42 -144.981164 0.1954 BFGS: 135 11:33:42 -145.006685 0.1938 BFGS: 136 11:33:42 -145.032021 0.1923 BFGS: 137 11:33:42 -145.057175 0.1908 BFGS: 138 11:33:42 -145.082146 0.1892 BFGS: 139 11:33:42 -145.106938 0.1877 BFGS: 140 11:33:43 -145.131550 0.1862 BFGS: 141 11:33:43 -145.155984 0.1847 BFGS: 142 11:33:43 -145.180242 0.1832 BFGS: 143 11:33:43 -145.204325 0.1817 BFGS: 144 11:33:43 -145.228234 0.1802 BFGS: 145 11:33:43 -145.251970 0.1787 BFGS: 146 11:33:44 -145.275536 0.1773 BFGS: 147 11:33:44 -145.298931 0.1758 BFGS: 148 11:33:44 -145.322158 0.1744 BFGS: 149 11:33:44 -145.345218 0.1729 BFGS: 150 11:33:44 -145.368112 0.1715 BFGS: 151 11:33:44 -145.390842 0.1701 BFGS: 152 11:33:45 -145.413408 0.1687 BFGS: 153 11:33:45 -145.435812 0.1673 BFGS: 154 11:33:45 -145.458056 0.1659 BFGS: 155 11:33:45 -145.480140 0.1645 BFGS: 156 11:33:45 -145.502066 0.1631 BFGS: 157 11:33:45 -145.523835 0.1618 BFGS: 158 11:33:46 -145.545449 0.1604 BFGS: 159 11:33:46 -145.566909 0.1590 BFGS: 160 11:33:46 -145.588216 0.1577 BFGS: 161 11:33:46 -145.609372 0.1564 BFGS: 162 11:33:46 -145.630377 0.1551 BFGS: 163 11:33:47 -145.651233 0.1537 BFGS: 164 11:33:47 -145.671941 0.1524 BFGS: 165 11:33:47 -145.692503 0.1511 BFGS: 166 11:33:47 -145.712919 0.1499 BFGS: 167 11:33:47 -145.733192 0.1486 BFGS: 168 11:33:47 -145.753322 0.1473 BFGS: 169 11:33:48 -145.773310 0.1460 BFGS: 170 11:33:48 -145.793159 0.1448 BFGS: 171 11:33:48 -145.812868 0.1435 BFGS: 172 11:33:48 -145.832440 0.1423 BFGS: 173 11:33:48 -145.851875 0.1411 BFGS: 174 11:33:48 -145.871179 0.1399 BFGS: 175 11:33:49 -145.890353 0.1388 BFGS: 176 11:33:49 -145.909398 0.1376 BFGS: 177 11:33:49 -145.928314 0.1365 BFGS: 178 11:33:49 -145.947104 0.1353 BFGS: 179 11:33:49 -145.965771 0.1342 BFGS: 180 11:33:49 -145.984322 0.1330 BFGS: 181 11:33:50 -146.002749 0.1318 BFGS: 182 11:33:50 -146.021052 0.1307 BFGS: 183 11:33:50 -146.039240 0.1295 BFGS: 184 11:33:50 -146.057316 0.1284 BFGS: 185 11:33:50 -146.075278 0.1273 BFGS: 186 11:33:50 -146.093126 0.1262 BFGS: 187 11:33:51 -146.110861 0.1251 BFGS: 188 11:33:51 -146.128483 0.1241 BFGS: 189 11:33:51 -146.145995 0.1230 BFGS: 190 11:33:51 -146.163396 0.1220 BFGS: 191 11:33:51 -146.180687 0.1210 BFGS: 192 11:33:51 -146.197871 0.1201 BFGS: 193 11:33:51 -146.214948 0.1191 BFGS: 194 11:33:52 -146.231917 0.1180 BFGS: 195 11:33:52 -146.248783 0.1170 BFGS: 196 11:33:52 -146.265544 0.1160 BFGS: 197 11:33:52 -146.282200 0.1149 BFGS: 198 11:33:52 -146.298752 0.1139 BFGS: 199 11:33:52 -146.315202 0.1130 BFGS: 200 11:33:53 -146.331553 0.1120 BFGS: 201 11:33:53 -146.347803 0.1110 BFGS: 202 11:33:53 -146.363955 0.1101 BFGS: 203 11:33:53 -146.380007 0.1091 BFGS: 204 11:33:53 -146.395962 0.1082 BFGS: 205 11:33:53 -146.411819 0.1073 BFGS: 206 11:33:53 -146.427582 0.1063 BFGS: 207 11:33:54 -146.443250 0.1054 BFGS: 208 11:33:54 -146.458827 0.1045 BFGS: 209 11:33:54 -146.474314 0.1036 BFGS: 210 11:33:54 -146.489711 0.1027 BFGS: 211 11:33:54 -146.505021 0.1019 BFGS: 212 11:33:54 -146.520244 0.1010 BFGS: 213 11:33:54 -146.535381 0.1001 BFGS: 214 11:33:55 -146.550431 0.0992 BFGS: 215 11:33:55 -146.565389 0.0983 BFGS: 216 11:33:55 -146.580253 0.0975 BFGS: 217 11:33:55 -146.595028 0.0966 BFGS: 218 11:33:55 -146.609714 0.0957 BFGS: 219 11:33:55 -146.624313 0.0951 BFGS: 220 11:33:55 -146.638826 0.0948 BFGS: 221 11:33:55 -146.653253 0.0944 BFGS: 222 11:33:56 -146.667596 0.0940 BFGS: 223 11:33:56 -146.681855 0.0937 BFGS: 224 11:33:56 -146.696031 0.0933 BFGS: 225 11:33:56 -146.710125 0.0930 BFGS: 226 11:33:56 -146.724136 0.0926 BFGS: 227 11:33:56 -146.738067 0.0923 BFGS: 228 11:33:56 -146.751917 0.0919 BFGS: 229 11:33:56 -146.765688 0.0916 BFGS: 230 11:33:56 -146.779379 0.0913 BFGS: 231 11:33:57 -146.792991 0.0909 BFGS: 232 11:33:57 -146.806525 0.0906 BFGS: 233 11:33:57 -146.819982 0.0903 BFGS: 234 11:33:57 -146.833361 0.0900 BFGS: 235 11:33:57 -146.846664 0.0897 BFGS: 236 11:33:57 -146.859890 0.0894 BFGS: 237 11:33:57 -146.873041 0.0890 BFGS: 238 11:33:57 -146.886116 0.0887 BFGS: 239 11:33:57 -146.899116 0.0884 BFGS: 240 11:33:58 -146.912042 0.0881 BFGS: 241 11:33:58 -146.924893 0.0878 BFGS: 242 11:33:58 -146.937670 0.0876 BFGS: 243 11:33:58 -146.950373 0.0873 BFGS: 244 11:33:58 -146.963002 0.0870 BFGS: 245 11:33:58 -146.975556 0.0867 BFGS: 246 11:33:58 -146.988033 0.0864 BFGS: 247 11:33:58 -147.000421 0.0859 BFGS: 248 11:33:58 -147.012721 0.0854 BFGS: 249 11:33:59 -147.024920 0.0850 BFGS: 250 11:33:59 -147.037013 0.0845 BFGS: 251 11:33:59 -147.048997 0.0840 BFGS: 252 11:33:59 -147.060872 0.0836 BFGS: 253 11:33:59 -147.072636 0.0831 BFGS: 254 11:33:59 -147.084292 0.0827 BFGS: 255 11:33:59 -147.095849 0.0823 BFGS: 256 11:33:59 -147.107306 0.0818 BFGS: 257 11:33:59 -147.118663 0.0814 BFGS: 258 11:34:00 -147.129917 0.0810 BFGS: 259 11:34:00 -147.141068 0.0806 BFGS: 260 11:34:00 -147.152116 0.0802 BFGS: 261 11:34:00 -147.163059 0.0798 BFGS: 262 11:34:00 -147.173897 0.0794 BFGS: 263 11:34:00 -147.184629 0.0789 BFGS: 264 11:34:00 -147.195256 0.0785 BFGS: 265 11:34:00 -147.205775 0.0780 BFGS: 266 11:34:01 -147.216188 0.0776 BFGS: 267 11:34:01 -147.226492 0.0771 BFGS: 268 11:34:01 -147.236687 0.0766 BFGS: 269 11:34:01 -147.246774 0.0762 BFGS: 270 11:34:01 -147.256750 0.0757 BFGS: 271 11:34:01 -147.266616 0.0752 BFGS: 272 11:34:01 -147.276370 0.0747 BFGS: 273 11:34:02 -147.286012 0.0742 BFGS: 274 11:34:02 -147.295541 0.0736 BFGS: 275 11:34:02 -147.304957 0.0731 BFGS: 276 11:34:02 -147.314258 0.0726 BFGS: 277 11:34:02 -147.323449 0.0722 BFGS: 278 11:34:02 -147.332528 0.0718 BFGS: 279 11:34:02 -147.341498 0.0714 BFGS: 280 11:34:02 -147.350359 0.0710 BFGS: 281 11:34:03 -147.359110 0.0705 BFGS: 282 11:34:03 -147.367751 0.0700 BFGS: 283 11:34:03 -147.376282 0.0695 BFGS: 284 11:34:03 -147.384700 0.0690 BFGS: 285 11:34:03 -147.393006 0.0685 BFGS: 286 11:34:03 -147.401198 0.0679 BFGS: 287 11:34:03 -147.409275 0.0674 BFGS: 288 11:34:03 -147.417237 0.0668 BFGS: 289 11:34:03 -147.425083 0.0662 BFGS: 290 11:34:04 -147.432811 0.0656 BFGS: 291 11:34:04 -147.440421 0.0650 BFGS: 292 11:34:04 -147.447911 0.0644 BFGS: 293 11:34:04 -147.455281 0.0638 BFGS: 294 11:34:04 -147.462529 0.0632 BFGS: 295 11:34:04 -147.469656 0.0625 BFGS: 296 11:34:04 -147.476659 0.0618 BFGS: 297 11:34:04 -147.483537 0.0611 BFGS: 298 11:34:04 -147.490291 0.0604 BFGS: 299 11:34:05 -147.496919 0.0597 BFGS: 300 11:34:05 -147.503420 0.0590 BFGS: 301 11:34:05 -147.509793 0.0583 BFGS: 302 11:34:05 -147.516037 0.0575 BFGS: 303 11:34:05 -147.522152 0.0568 BFGS: 304 11:34:05 -147.528137 0.0560 BFGS: 305 11:34:05 -147.533982 0.0552 BFGS: 306 11:34:05 -147.539684 0.0544 BFGS: 307 11:34:05 -147.545243 0.0535 BFGS: 308 11:34:06 -147.550658 0.0527 BFGS: 309 11:34:06 -147.555929 0.0518 BFGS: 310 11:34:06 -147.561055 0.0509 BFGS: 311 11:34:06 -147.566036 0.0500 BFGS: 312 11:34:06 -147.570872 0.0490 BFGS: 313 11:34:06 -147.575562 0.0481 BFGS: 314 11:34:06 -147.580107 0.0471 BFGS: 315 11:34:06 -147.584505 0.0461 BFGS: 316 11:34:06 -147.588756 0.0451 BFGS: 317 11:34:06 -147.592861 0.0441 BFGS: 318 11:34:07 -147.596819 0.0430 BFGS: 319 11:34:07 -147.600630 0.0420 BFGS: 320 11:34:07 -147.604295 0.0409 BFGS: 321 11:34:07 -147.607813 0.0398 BFGS: 322 11:34:07 -147.611185 0.0387 BFGS: 323 11:34:07 -147.614411 0.0376 BFGS: 324 11:34:07 -147.617489 0.0364 BFGS: 325 11:34:07 -147.620408 0.0351 BFGS: 326 11:34:07 -147.623167 0.0339 BFGS: 327 11:34:07 -147.625767 0.0326 BFGS: 328 11:34:08 -147.628206 0.0313 BFGS: 329 11:34:08 -147.630486 0.0300 BFGS: 330 11:34:08 -147.632606 0.0286 BFGS: 331 11:34:08 -147.634567 0.0273 BFGS: 332 11:34:08 -147.636370 0.0258 BFGS: 333 11:34:08 -147.638016 0.0244 BFGS: 334 11:34:08 -147.639506 0.0229 BFGS: 335 11:34:08 -147.640840 0.0214 BFGS: 336 11:34:08 -147.642021 0.0212 BFGS: 337 11:34:08 -147.643048 0.0217 BFGS: 338 11:34:09 -147.643923 0.0222 BFGS: 339 11:34:09 -147.644648 0.0227 BFGS: 340 11:34:09 -147.645225 0.0233 BFGS: 341 11:34:09 -147.645657 0.0240 BFGS: 342 11:34:09 -147.645951 0.0248 BFGS: 343 11:34:09 -147.646122 0.0257 BFGS: 344 11:34:09 -147.646207 0.0263 BFGS: 345 11:34:09 -147.646475 0.0281 BFGS: 346 11:34:09 -147.646736 0.0298 BFGS: 347 11:34:09 -147.646915 0.0309 BFGS: 348 11:34:10 -147.646973 0.0308 BFGS: 349 11:34:10 -147.647007 0.0304 BFGS: 350 11:34:10 -147.647077 0.0297 BFGS: 351 11:34:10 -147.647247 0.0285 BFGS: 352 11:34:10 -147.647656 0.0263 BFGS: 353 11:34:10 -147.648574 0.0226 BFGS: 354 11:34:10 -147.649460 0.0219 BFGS: 355 11:34:10 -147.650398 0.0250 BFGS: 356 11:34:10 -147.651375 0.0269 BFGS: 357 11:34:10 -147.652375 0.0280 BFGS: 358 11:34:10 -147.653389 0.0284 BFGS: 359 11:34:11 -147.654409 0.0284 BFGS: 360 11:34:11 -147.655431 0.0290 BFGS: 361 11:34:11 -147.656451 0.0297 BFGS: 362 11:34:11 -147.657466 0.0303 BFGS: 363 11:34:11 -147.658474 0.0306 BFGS: 364 11:34:11 -147.659473 0.0309 BFGS: 365 11:34:11 -147.660461 0.0310 BFGS: 366 11:34:11 -147.661438 0.0310 BFGS: 367 11:34:11 -147.662403 0.0310 BFGS: 368 11:34:11 -147.663353 0.0309 BFGS: 369 11:34:11 -147.664289 0.0307 BFGS: 370 11:34:11 -147.665211 0.0305 BFGS: 371 11:34:11 -147.666117 0.0303 BFGS: 372 11:34:11 -147.667009 0.0300 BFGS: 373 11:34:11 -147.667885 0.0297 BFGS: 374 11:34:11 -147.668747 0.0294 BFGS: 375 11:34:12 -147.669594 0.0291 BFGS: 376 11:34:12 -147.670427 0.0287 BFGS: 377 11:34:12 -147.671247 0.0284 BFGS: 378 11:34:12 -147.672054 0.0280 BFGS: 379 11:34:12 -147.672848 0.0276 BFGS: 380 11:34:12 -147.673631 0.0273 BFGS: 381 11:34:12 -147.674403 0.0269 BFGS: 382 11:34:12 -147.675164 0.0265 BFGS: 383 11:34:12 -147.675917 0.0261 BFGS: 384 11:34:12 -147.676660 0.0257 BFGS: 385 11:34:12 -147.677395 0.0253 BFGS: 386 11:34:12 -147.678123 0.0249 BFGS: 387 11:34:12 -147.678844 0.0246 BFGS: 388 11:34:12 -147.679560 0.0242 BFGS: 389 11:34:12 -147.680270 0.0238 BFGS: 390 11:34:13 -147.680975 0.0234 BFGS: 391 11:34:13 -147.681675 0.0230 BFGS: 392 11:34:13 -147.682372 0.0231 BFGS: 393 11:34:13 -147.683066 0.0231 BFGS: 394 11:34:13 -147.683758 0.0231 BFGS: 395 11:34:13 -147.684447 0.0231 BFGS: 396 11:34:13 -147.685134 0.0231 BFGS: 397 11:34:13 -147.685820 0.0231 BFGS: 398 11:34:13 -147.686504 0.0240 BFGS: 399 11:34:13 -147.687188 0.0250 BFGS: 400 11:34:13 -147.687872 0.0259 BFGS: 401 11:34:13 -147.688555 0.0268 BFGS: 402 11:34:13 -147.689238 0.0277 BFGS: 403 11:34:14 -147.689921 0.0285 BFGS: 404 11:34:14 -147.690604 0.0293 BFGS: 405 11:34:14 -147.691288 0.0301 BFGS: 406 11:34:14 -147.691973 0.0309 BFGS: 407 11:34:14 -147.692659 0.0316 BFGS: 408 11:34:14 -147.693346 0.0323 BFGS: 409 11:34:14 -147.694035 0.0330 BFGS: 410 11:34:14 -147.694726 0.0337 BFGS: 411 11:34:14 -147.695418 0.0343 BFGS: 412 11:34:14 -147.696112 0.0349 BFGS: 413 11:34:14 -147.696807 0.0354 BFGS: 414 11:34:14 -147.697504 0.0360 BFGS: 415 11:34:14 -147.698203 0.0365 BFGS: 416 11:34:14 -147.698903 0.0369 BFGS: 417 11:34:14 -147.699604 0.0374 BFGS: 418 11:34:14 -147.700306 0.0378 BFGS: 419 11:34:15 -147.701010 0.0381 BFGS: 420 11:34:15 -147.701715 0.0385 BFGS: 421 11:34:15 -147.702420 0.0388 BFGS: 422 11:34:15 -147.703127 0.0391 BFGS: 423 11:34:15 -147.703834 0.0393 BFGS: 424 11:34:15 -147.704541 0.0395 BFGS: 425 11:34:15 -147.705249 0.0397 BFGS: 426 11:34:15 -147.705957 0.0398 BFGS: 427 11:34:15 -147.706666 0.0400 BFGS: 428 11:34:15 -147.707370 0.0400 BFGS: 429 11:34:15 -147.708070 0.0400 BFGS: 430 11:34:15 -147.708765 0.0400 BFGS: 431 11:34:15 -147.709457 0.0400 BFGS: 432 11:34:15 -147.710144 0.0399 BFGS: 433 11:34:15 -147.710828 0.0398 BFGS: 434 11:34:15 -147.711507 0.0396 BFGS: 435 11:34:15 -147.712183 0.0395 BFGS: 436 11:34:16 -147.712854 0.0393 BFGS: 437 11:34:16 -147.713520 0.0391 BFGS: 438 11:34:16 -147.714182 0.0388 BFGS: 439 11:34:16 -147.714839 0.0385 BFGS: 440 11:34:16 -147.715490 0.0383 BFGS: 441 11:34:16 -147.716136 0.0379 BFGS: 442 11:34:16 -147.716777 0.0376 BFGS: 443 11:34:16 -147.717409 0.0373 BFGS: 444 11:34:16 -147.718033 0.0369 BFGS: 445 11:34:16 -147.718650 0.0365 BFGS: 446 11:34:16 -147.719258 0.0361 BFGS: 447 11:34:16 -147.719857 0.0356 BFGS: 448 11:34:16 -147.720449 0.0352 BFGS: 449 11:34:16 -147.721031 0.0347 BFGS: 450 11:34:16 -147.721605 0.0342 BFGS: 451 11:34:16 -147.722170 0.0337 BFGS: 452 11:34:16 -147.722725 0.0331 BFGS: 453 11:34:17 -147.723271 0.0326 BFGS: 454 11:34:17 -147.723807 0.0320 BFGS: 455 11:34:17 -147.724333 0.0314 BFGS: 456 11:34:17 -147.724848 0.0308 BFGS: 457 11:34:17 -147.725353 0.0302 BFGS: 458 11:34:17 -147.725847 0.0296 BFGS: 459 11:34:17 -147.726329 0.0289 BFGS: 460 11:34:17 -147.726800 0.0283 BFGS: 461 11:34:17 -147.727259 0.0276 BFGS: 462 11:34:17 -147.727706 0.0269 BFGS: 463 11:34:17 -147.728140 0.0261 BFGS: 464 11:34:17 -147.728561 0.0254 BFGS: 465 11:34:17 -147.728969 0.0246 BFGS: 466 11:34:17 -147.729363 0.0238 BFGS: 467 11:34:17 -147.729744 0.0230 BFGS: 468 11:34:17 -147.730109 0.0222 BFGS: 469 11:34:18 -147.730460 0.0213 BFGS: 470 11:34:18 -147.730795 0.0205 BFGS: 471 11:34:18 -147.731115 0.0196 BFGS: 472 11:34:18 -147.731419 0.0186 BFGS: 473 11:34:18 -147.731705 0.0177 BFGS: 474 11:34:18 -147.731975 0.0167 BFGS: 475 11:34:18 -147.732226 0.0157 BFGS: 476 11:34:18 -147.732459 0.0147 BFGS: 477 11:34:18 -147.732673 0.0136 BFGS: 478 11:34:18 -147.732868 0.0125 BFGS: 479 11:34:18 -147.733041 0.0113 BFGS: 480 11:34:18 -147.733193 0.0101 BFGS: 481 11:34:18 -147.733322 0.0088 BFGS: 482 11:34:18 -147.733427 0.0074 BFGS: 483 11:34:18 -147.733506 0.0059 BFGS: 484 11:34:18 -147.733557 0.0042 BFGS: 485 11:34:18 -147.733574 0.0029 BFGS: 486 11:34:19 -147.733582 0.0024 BFGS: 487 11:34:19 -147.733613 0.0005 BFGS: 488 11:34:19 -147.733629 0.0004 BFGS: 489 11:34:19 -147.733638 0.0005 BFGS: 490 11:34:19 -147.733640 0.0004 BFGS: 491 11:34:19 -147.733640 0.0003 BFGS: 492 11:34:19 -147.733641 0.0002 BFGS: 493 11:34:19 -147.733641 0.0001 BFGS: 494 11:34:19 -147.733641 0.0001 BFGS: 495 11:34:19 -147.733641 0.0000 BFGS: 496 11:34:19 -147.733641 0.0000 BFGS: 497 11:34:19 -147.733641 0.0000 BFGS: 498 11:34:19 -147.733641 0.0000 BFGS: 499 11:34:19 -147.733641 0.0000 BFGS: 500 11:34:19 -147.733641 0.0000 BFGS: 501 11:34:19 -147.733641 0.0000 BFGS: 502 11:34:19 -147.733641 0.0000 BFGS: 503 11:34:19 -147.733641 0.0000 BFGS: 504 11:34:19 -147.733641 0.0000 BFGS: 505 11:34:20 -147.733641 0.0000 BFGS: 506 11:34:20 -147.733641 0.0000 BFGS: 507 11:34:20 -147.733641 0.0000 BFGS: 508 11:34:20 -147.733641 0.0000 BFGS: 509 11:34:20 -147.733641 0.0000 Minimization converged after 509 steps. Maximum force component: 5.5747600707545e-09 eV/Angstrom Maximum stress component: 7.092474875798323e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[4.34929642e-01 1.24524473e-31 1.86324943e-32] [8.84480016e-16 4.34929642e-01 2.11168269e-31] [5.65070358e-01 5.65070358e-01 1.22451632e-16] [1.01596308e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.68262975e-01 3.33333333e-01] [2.31737025e-01 8.98403692e-01 3.33333333e-01] [7.68262975e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.01596308e-01 6.66666667e-01] [8.98403692e-01 2.31737025e-01 6.66666667e-01] [5.65070358e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.65070358e-01 1.22451632e-16] [4.34929642e-01 4.34929642e-01 1.73903280e-31] [2.31737025e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.98403692e-01 3.33333333e-01] [1.01596308e-01 7.68262975e-01 3.33333333e-01] [8.98403692e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.31737025e-01 6.66666667e-01] [7.68262975e-01 1.01596308e-01 6.66666667e-01] [2.84484080e-01 0.00000000e+00 6.44373762e-32] [3.79062864e-16 2.84484080e-01 1.49059955e-31] [7.15515920e-01 7.15515920e-01 1.22451632e-16] [9.51150746e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.17817413e-01 3.33333333e-01] [3.82182587e-01 4.88492535e-02 3.33333333e-01] [6.17817413e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.51150746e-01 6.66666667e-01] [4.88492535e-02 3.82182587e-01 6.66666667e-01] [7.15515920e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.15515920e-01 1.22451632e-16] [2.84484080e-01 2.84484080e-01 9.93733030e-32] [3.82182587e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 4.88492535e-02 3.33333333e-01] [9.51150746e-01 6.17817413e-01 3.33333333e-01] [4.88492535e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.82182587e-01 6.66666667e-01] [6.17817413e-01 9.51150746e-01 6.66666667e-01] [2.31414587e-01 1.00000000e+00 5.00000000e-01] [2.52708576e-16 2.31414587e-01 5.00000000e-01] [7.68585413e-01 7.68585413e-01 5.00000000e-01] [8.98081253e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 5.64747920e-01 8.33333333e-01] [4.35252080e-01 1.01918747e-01 8.33333333e-01] [5.64747920e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 8.98081253e-01 1.66666667e-01] [1.01918747e-01 4.35252080e-01 1.66666667e-01] [7.68585413e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 7.68585413e-01 5.00000000e-01] [2.31414587e-01 2.31414587e-01 5.00000000e-01] [4.35252080e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 1.01918747e-01 8.33333333e-01] [8.98081253e-01 5.64747920e-01 8.33333333e-01] [1.01918747e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.35252080e-01 1.66666667e-01] [5.64747920e-01 8.98081253e-01 1.66666667e-01] [5.24690338e-01 4.75309662e-01 7.57031696e-01] [5.24690338e-01 4.93806767e-02 7.57031696e-01] [9.50619323e-01 4.75309662e-01 7.57031696e-01] [4.75309662e-01 5.24690338e-01 2.42968304e-01] [4.93806767e-02 5.24690338e-01 2.42968304e-01] [4.75309662e-01 9.50619323e-01 2.42968304e-01] [1.91357005e-01 8.08642995e-01 9.03650294e-02] [1.91357005e-01 3.82714010e-01 9.03650294e-02] [6.17285990e-01 8.08642995e-01 9.03650294e-02] [1.41976328e-01 8.58023672e-01 5.76301637e-01] [7.16047343e-01 8.58023672e-01 5.76301637e-01] [1.41976328e-01 2.83952657e-01 5.76301637e-01] [8.58023672e-01 1.41976328e-01 4.23698363e-01] [8.58023672e-01 7.16047343e-01 4.23698363e-01] [2.83952657e-01 1.41976328e-01 4.23698363e-01] [8.08642995e-01 1.91357005e-01 9.09634971e-01] [3.82714010e-01 1.91357005e-01 9.09634971e-01] [8.08642995e-01 6.17285990e-01 9.09634971e-01] [7.03024118e-01 7.81993183e-01 5.10974427e-01] [2.18006817e-01 9.21030935e-01 5.10974427e-01] [7.89690648e-02 2.96975882e-01 5.10974427e-01] [7.81993183e-01 7.03024118e-01 4.89025573e-01] [9.21030935e-01 2.18006817e-01 4.89025573e-01] [2.96975882e-01 7.89690648e-02 4.89025573e-01] [3.69690784e-01 1.15326516e-01 8.44307760e-01] [8.84673484e-01 2.54364269e-01 8.44307760e-01] [7.45635731e-01 6.30309216e-01 8.44307760e-01] [4.48659849e-01 3.63574511e-02 8.22358907e-01] [5.87697602e-01 5.51340151e-01 8.22358907e-01] [9.63642549e-01 4.12302398e-01 8.22358907e-01] [3.63574511e-02 4.48659849e-01 1.77641093e-01] [5.51340151e-01 5.87697602e-01 1.77641093e-01] [4.12302398e-01 9.63642549e-01 1.77641093e-01] [1.15326516e-01 3.69690784e-01 1.55692240e-01] [2.54364269e-01 8.84673484e-01 1.55692240e-01] [6.30309216e-01 7.45635731e-01 1.55692240e-01] [2.96975882e-01 2.18006817e-01 4.89025573e-01] [7.81993183e-01 7.89690648e-02 4.89025573e-01] [9.21030935e-01 7.03024118e-01 4.89025573e-01] [2.18006817e-01 2.96975882e-01 5.10974427e-01] [7.89690648e-02 7.81993183e-01 5.10974427e-01] [7.03024118e-01 9.21030935e-01 5.10974427e-01] [9.63642549e-01 5.51340151e-01 8.22358907e-01] [4.48659849e-01 4.12302398e-01 8.22358907e-01] [5.87697602e-01 3.63574511e-02 8.22358907e-01] [8.84673484e-01 6.30309216e-01 8.44307760e-01] [7.45635731e-01 1.15326516e-01 8.44307760e-01] [3.69690784e-01 2.54364269e-01 8.44307760e-01] [6.30309216e-01 8.84673484e-01 1.55692240e-01] [1.15326516e-01 7.45635731e-01 1.55692240e-01] [2.54364269e-01 3.69690784e-01 1.55692240e-01] [5.51340151e-01 9.63642549e-01 1.77641093e-01] [4.12302398e-01 4.48659849e-01 1.77641093e-01] [3.63574511e-02 5.87697602e-01 1.77641093e-01]] cellpar = Cell([[21.087810336830984, -5.524645323980749e-17, 7.001271978677173e-17], [-10.54390516841549, 18.26257946188373, -1.140079852788261e-15], [2.5285769684732205e-17, 4.072210689897833e-15, 7.9383585048258]]) forces = [[-1.46808721e-09 3.84693755e-27 -4.86613057e-27] [ 7.34043605e-10 -1.27140082e-09 7.93698645e-26] [ 7.34043605e-10 1.27140082e-09 -7.45002549e-26] [-1.46808721e-09 3.84613718e-27 -4.87691557e-27] [ 7.34043605e-10 -1.27140082e-09 7.93670813e-26] [ 7.34043605e-10 1.27140082e-09 -7.44957322e-26] [-1.46808721e-09 3.84673746e-27 -4.86682637e-27] [ 7.34043605e-10 -1.27140082e-09 7.93698645e-26] [ 7.34043605e-10 1.27140082e-09 -7.45000810e-26] [ 1.46808721e-09 -3.84613718e-27 4.87413234e-27] [-7.34043605e-10 1.27140082e-09 -7.93698645e-26] [-7.34043605e-10 -1.27140082e-09 7.44960801e-26] [ 1.46808721e-09 -3.84773792e-27 4.86578266e-27] [-7.34043605e-10 1.27140082e-09 -7.93646460e-26] [-7.34043605e-10 -1.27140082e-09 7.44999070e-26] [ 1.46808721e-09 -3.84593709e-27 4.87448025e-27] [-7.34043605e-10 1.27140082e-09 -7.93695166e-26] [-7.34043605e-10 -1.27140082e-09 7.44964280e-26] [ 1.67875635e-09 -4.39820433e-27 5.57347880e-27] [-8.39378175e-10 1.45384565e-09 -9.07593440e-26] [-8.39378175e-10 -1.45384565e-09 8.51857891e-26] [ 1.67875635e-09 -4.39745399e-27 5.57363100e-27] [-8.39378175e-10 1.45384565e-09 -9.07590070e-26] [-8.39378175e-10 -1.45384565e-09 8.51858652e-26] [ 1.67875635e-09 -4.39825436e-27 5.57371254e-27] [-8.39378175e-10 1.45384565e-09 -9.07593997e-26] [-8.39378175e-10 -1.45384565e-09 8.51858000e-26] [-1.67875635e-09 4.39820433e-27 -5.57356577e-27] [ 8.39378175e-10 -1.45384565e-09 9.07594527e-26] [ 8.39378175e-10 1.45384565e-09 -8.51857810e-26] [-1.67875635e-09 4.39805426e-27 -5.57360926e-27] [ 8.39378175e-10 -1.45384565e-09 9.07594310e-26] [ 8.39378175e-10 1.45384565e-09 -8.51856260e-26] [-1.67875635e-09 4.39815431e-27 -5.57356577e-27] [ 8.39378175e-10 -1.45384565e-09 9.07594527e-26] [ 8.39378175e-10 1.45384565e-09 -8.51858000e-26] [ 5.57476007e-09 -1.46065178e-26 1.85083439e-26] [-2.78738004e-09 4.82788384e-09 -3.01390434e-25] [-2.78738004e-09 -4.82788384e-09 2.82882438e-25] [ 5.57476007e-09 -1.46025160e-26 1.85075938e-26] [-2.78738004e-09 4.82788384e-09 -3.01391130e-25] [-2.78738004e-09 -4.82788384e-09 2.82882144e-25] [ 5.57476007e-09 -1.46033164e-26 1.85084309e-26] [-2.78738004e-09 4.82788384e-09 -3.01390782e-25] [-2.78738004e-09 -4.82788384e-09 2.82882264e-25] [-5.57476007e-09 1.46049171e-26 -1.85085179e-26] [ 2.78738004e-09 -4.82788384e-09 3.01389912e-25] [ 2.78738004e-09 4.82788384e-09 -2.82882264e-25] [-5.57476007e-09 1.46057175e-26 -1.85076481e-26] [ 2.78738004e-09 -4.82788384e-09 3.01390912e-25] [ 2.78738004e-09 4.82788384e-09 -2.82881872e-25] [-5.57476007e-09 1.46057175e-26 -1.85084309e-26] [ 2.78738004e-09 -4.82788384e-09 3.01390086e-25] [ 2.78738004e-09 4.82788384e-09 -2.82882264e-25] [-9.15191597e-10 5.28386115e-10 -3.42779134e-09] [-3.80335399e-25 -1.05677223e-09 -3.42779134e-09] [ 9.15191597e-10 5.28386115e-10 -3.42779134e-09] [ 9.15191597e-10 -5.28386115e-10 3.42779134e-09] [-9.15191597e-10 -5.28386115e-10 3.42779134e-09] [ 4.13214602e-25 1.05677223e-09 3.42779134e-09] [-9.15191597e-10 5.28386115e-10 -3.42779134e-09] [-3.80335399e-25 -1.05677223e-09 -3.42779134e-09] [ 9.15191597e-10 5.28386115e-10 -3.42779134e-09] [ 9.15191597e-10 -5.28386115e-10 3.42779134e-09] [-9.15191597e-10 -5.28386115e-10 3.42779134e-09] [ 3.80335399e-25 1.05677223e-09 3.42779134e-09] [-9.15191597e-10 5.28386115e-10 -3.42779134e-09] [-4.38426151e-27 -1.05677223e-09 -3.42779134e-09] [ 9.15191597e-10 5.28386115e-10 -3.42779134e-09] [ 9.15191597e-10 -5.28386115e-10 3.42779134e-09] [-9.15191597e-10 -5.28386115e-10 3.42779134e-09] [ 4.38426151e-27 1.05677223e-09 3.42779134e-09] [ 5.42215959e-10 3.51570233e-09 -4.05068106e-09] [-3.31579551e-09 -1.28827837e-09 -4.05068106e-09] [ 2.77357955e-09 -2.22742396e-09 -4.05068106e-09] [ 2.77357955e-09 2.22742396e-09 4.05068106e-09] [ 5.42215959e-10 -3.51570233e-09 4.05068106e-09] [-3.31579551e-09 1.28827837e-09 4.05068106e-09] [ 5.42215959e-10 3.51570233e-09 -4.05068106e-09] [-3.31579551e-09 -1.28827837e-09 -4.05068106e-09] [ 2.77357955e-09 -2.22742396e-09 -4.05068106e-09] [ 2.77357955e-09 2.22742396e-09 4.05068106e-09] [ 5.42215959e-10 -3.51570233e-09 4.05068106e-09] [-3.31579551e-09 1.28827837e-09 4.05068106e-09] [ 5.42215959e-10 3.51570233e-09 -4.05068106e-09] [-3.31579551e-09 -1.28827837e-09 -4.05068106e-09] [ 2.77357955e-09 -2.22742396e-09 -4.05068106e-09] [ 2.77357955e-09 2.22742396e-09 4.05068106e-09] [ 5.42215959e-10 -3.51570233e-09 4.05068106e-09] [-3.31579551e-09 1.28827837e-09 4.05068106e-09] [-5.42215959e-10 -3.51570233e-09 4.05068106e-09] [ 3.31579551e-09 1.28827837e-09 4.05068106e-09] [-2.77357955e-09 2.22742396e-09 4.05068106e-09] [-2.77357955e-09 -2.22742396e-09 -4.05068106e-09] [-5.42215959e-10 3.51570233e-09 -4.05068106e-09] [ 3.31579551e-09 -1.28827837e-09 -4.05068106e-09] [-5.42215959e-10 -3.51570233e-09 4.05068106e-09] [ 3.31579551e-09 1.28827837e-09 4.05068106e-09] [-2.77357955e-09 2.22742396e-09 4.05068106e-09] [-2.77357955e-09 -2.22742396e-09 -4.05068106e-09] [-5.42215959e-10 3.51570233e-09 -4.05068106e-09] [ 3.31579551e-09 -1.28827837e-09 -4.05068106e-09] [-5.42215959e-10 -3.51570233e-09 4.05068106e-09] [ 3.31579551e-09 1.28827837e-09 4.05068106e-09] [-2.77357955e-09 2.22742396e-09 4.05068106e-09] [-2.77357955e-09 -2.22742396e-09 -4.05068106e-09] [-5.42215959e-10 3.51570233e-09 -4.05068106e-09] [ 3.31579551e-09 -1.28827837e-09 -4.05068106e-09]] stress = [ 7.09247488e-11 7.09247488e-11 4.24613372e-11 -2.89202083e-26 1.32821536e-27 -6.13926513e-26] energy per atom = -1.3679040809920342 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0