element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 17:01:11 -31.699296 8.9315 BFGS: 1 17:01:11 -34.496394 3.0251 BFGS: 2 17:01:11 -35.353405 2.3357 BFGS: 3 17:01:11 -33.484343 8.1110 BFGS: 4 17:01:11 -35.792873 0.7808 BFGS: 5 17:01:11 -35.902171 0.9280 BFGS: 6 17:01:11 -36.198135 1.0961 BFGS: 7 17:01:11 -36.464012 1.2422 BFGS: 8 17:01:11 -36.707297 1.1753 BFGS: 9 17:01:11 -36.926024 1.0100 BFGS: 10 17:01:12 -37.119689 0.9267 BFGS: 11 17:01:12 -37.289790 0.8523 BFGS: 12 17:01:12 -37.438898 0.7836 BFGS: 13 17:01:12 -37.569957 0.7237 BFGS: 14 17:01:12 -37.685891 0.6794 BFGS: 15 17:01:12 -37.789378 0.6423 BFGS: 16 17:01:13 -37.882724 0.6118 BFGS: 17 17:01:13 -37.967823 0.5869 BFGS: 18 17:01:13 -38.046180 0.5668 BFGS: 19 17:01:13 -38.118960 0.5506 BFGS: 20 17:01:13 -38.187057 0.5372 BFGS: 21 17:01:13 -38.251161 0.5261 BFGS: 22 17:01:14 -38.311813 0.5164 BFGS: 23 17:01:14 -38.369444 0.5077 BFGS: 24 17:01:14 -38.424410 0.4997 BFGS: 25 17:01:14 -38.477009 0.4920 BFGS: 26 17:01:14 -38.527492 0.4846 BFGS: 27 17:01:14 -38.576074 0.4772 BFGS: 28 17:01:14 -38.622939 0.4699 BFGS: 29 17:01:14 -38.668246 0.4626 BFGS: 30 17:01:14 -38.712130 0.4553 BFGS: 31 17:01:14 -38.754708 0.4481 BFGS: 32 17:01:14 -38.796083 0.4408 BFGS: 33 17:01:14 -38.836340 0.4338 BFGS: 34 17:01:14 -38.875556 0.4287 BFGS: 35 17:01:14 -38.913797 0.4236 BFGS: 36 17:01:14 -38.951105 0.4186 BFGS: 37 17:01:15 -38.987521 0.4135 BFGS: 38 17:01:15 -39.023089 0.4086 BFGS: 39 17:01:15 -39.057849 0.4036 BFGS: 40 17:01:16 -39.091834 0.3988 BFGS: 41 17:01:16 -39.125076 0.3940 BFGS: 42 17:01:16 -39.157601 0.3893 BFGS: 43 17:01:16 -39.189433 0.3846 BFGS: 44 17:01:17 -39.220594 0.3801 BFGS: 45 17:01:17 -39.251103 0.3756 BFGS: 46 17:01:18 -39.280977 0.3713 BFGS: 47 17:01:18 -39.310233 0.3671 BFGS: 48 17:01:18 -39.338885 0.3629 BFGS: 49 17:01:18 -39.366946 0.3589 BFGS: 50 17:01:18 -39.394429 0.3550 BFGS: 51 17:01:18 -39.421346 0.3512 BFGS: 52 17:01:19 -39.447709 0.3475 BFGS: 53 17:01:19 -39.473527 0.3439 BFGS: 54 17:01:19 -39.498811 0.3404 BFGS: 55 17:01:19 -39.523572 0.3370 BFGS: 56 17:01:20 -39.547819 0.3338 BFGS: 57 17:01:20 -39.571562 0.3306 BFGS: 58 17:01:20 -39.594810 0.3275 BFGS: 59 17:01:21 -39.617572 0.3246 BFGS: 60 17:01:21 -39.639859 0.3217 BFGS: 61 17:01:21 -39.661680 0.3189 BFGS: 62 17:01:21 -39.683044 0.3163 BFGS: 63 17:01:22 -39.703960 0.3137 BFGS: 64 17:01:22 -39.724438 0.3112 BFGS: 65 17:01:22 -39.744488 0.3087 BFGS: 66 17:01:22 -39.764120 0.3064 BFGS: 67 17:01:22 -39.783342 0.3041 BFGS: 68 17:01:23 -39.802164 0.3019 BFGS: 69 17:01:23 -39.820597 0.2997 BFGS: 70 17:01:23 -39.838649 0.2976 BFGS: 71 17:01:23 -39.856330 0.2955 BFGS: 72 17:01:24 -39.873651 0.2936 BFGS: 73 17:01:24 -39.890619 0.2916 BFGS: 74 17:01:24 -39.907246 0.2897 BFGS: 75 17:01:24 -39.923540 0.2878 BFGS: 76 17:01:24 -39.939512 0.2861 BFGS: 77 17:01:25 -39.955163 0.2840 BFGS: 78 17:01:25 -39.970528 0.2829 BFGS: 79 17:01:25 -39.985546 0.2795 BFGS: 80 17:01:25 -40.000407 0.2822 BFGS: 81 17:01:26 -40.014636 0.2692 BFGS: 82 17:01:26 -40.029189 0.2850 BFGS: 83 17:01:26 -40.042858 0.2711 BFGS: 84 17:01:26 -40.056572 0.2728 BFGS: 85 17:01:26 -40.069924 0.2687 BFGS: 86 17:01:27 -40.083081 0.2670 BFGS: 87 17:01:27 -40.095992 0.2643 BFGS: 88 17:01:27 -40.108687 0.2622 BFGS: 89 17:01:27 -40.121165 0.2598 BFGS: 90 17:01:27 -40.133435 0.2577 BFGS: 91 17:01:27 -40.145503 0.2555 BFGS: 92 17:01:28 -40.157375 0.2534 BFGS: 93 17:01:28 -40.169058 0.2513 BFGS: 94 17:01:28 -40.180556 0.2492 BFGS: 95 17:01:28 -40.191876 0.2471 BFGS: 96 17:01:28 -40.203024 0.2451 BFGS: 97 17:01:28 -40.214003 0.2431 BFGS: 98 17:01:28 -40.224818 0.2411 BFGS: 99 17:01:28 -40.235475 0.2391 BFGS: 100 17:01:29 -40.245977 0.2371 BFGS: 101 17:01:29 -40.256329 0.2352 BFGS: 102 17:01:29 -40.266534 0.2332 BFGS: 103 17:01:29 -40.276596 0.2312 BFGS: 104 17:01:29 -40.286519 0.2293 BFGS: 105 17:01:29 -40.296306 0.2273 BFGS: 106 17:01:29 -40.305959 0.2253 BFGS: 107 17:01:29 -40.315483 0.2233 BFGS: 108 17:01:29 -40.324879 0.2214 BFGS: 109 17:01:29 -40.334150 0.2194 BFGS: 110 17:01:30 -40.343300 0.2174 BFGS: 111 17:01:30 -40.352328 0.2154 BFGS: 112 17:01:30 -40.361240 0.2134 BFGS: 113 17:01:30 -40.370034 0.2113 BFGS: 114 17:01:30 -40.378718 0.2094 BFGS: 115 17:01:30 -40.387285 0.2072 BFGS: 116 17:01:31 -40.395748 0.2055 BFGS: 117 17:01:31 -40.404092 0.2029 BFGS: 118 17:01:31 -40.412346 0.2017 BFGS: 119 17:01:31 -40.420467 0.1983 BFGS: 120 17:01:31 -40.428526 0.1983 BFGS: 121 17:01:31 -40.436410 0.1928 BFGS: 122 17:01:32 -40.444299 0.1959 BFGS: 123 17:01:32 -40.451930 0.1869 BFGS: 124 17:01:32 -40.459623 0.1908 BFGS: 125 17:01:32 -40.467072 0.1837 BFGS: 126 17:01:32 -40.474521 0.1842 BFGS: 127 17:01:32 -40.481810 0.1799 BFGS: 128 17:01:33 -40.489045 0.1786 BFGS: 129 17:01:33 -40.496159 0.1755 BFGS: 130 17:01:33 -40.503198 0.1735 BFGS: 131 17:01:33 -40.510132 0.1707 BFGS: 132 17:01:33 -40.516985 0.1686 BFGS: 133 17:01:34 -40.523740 0.1660 BFGS: 134 17:01:34 -40.530412 0.1638 BFGS: 135 17:01:34 -40.536989 0.1612 BFGS: 136 17:01:34 -40.543483 0.1590 BFGS: 137 17:01:34 -40.549885 0.1565 BFGS: 138 17:01:34 -40.556205 0.1543 BFGS: 139 17:01:34 -40.562434 0.1518 BFGS: 140 17:01:34 -40.568582 0.1496 BFGS: 141 17:01:34 -40.574641 0.1472 BFGS: 142 17:01:35 -40.580620 0.1450 BFGS: 143 17:01:35 -40.586511 0.1426 BFGS: 144 17:01:35 -40.592324 0.1404 BFGS: 145 17:01:35 -40.598048 0.1380 BFGS: 146 17:01:35 -40.603697 0.1359 BFGS: 147 17:01:35 -40.609256 0.1334 BFGS: 148 17:01:35 -40.614744 0.1314 BFGS: 149 17:01:35 -40.620140 0.1289 BFGS: 150 17:01:36 -40.625470 0.1270 BFGS: 151 17:01:36 -40.630703 0.1243 BFGS: 152 17:01:36 -40.635879 0.1228 BFGS: 153 17:01:36 -40.640948 0.1196 BFGS: 154 17:01:36 -40.645977 0.1188 BFGS: 155 17:01:36 -40.650876 0.1147 BFGS: 156 17:01:36 -40.655767 0.1151 BFGS: 157 17:01:36 -40.660490 0.1096 BFGS: 158 17:01:37 -40.665242 0.1113 BFGS: 159 17:01:37 -40.669803 0.1050 BFGS: 160 17:01:37 -40.674392 0.1062 BFGS: 161 17:01:37 -40.678820 0.1011 BFGS: 162 17:01:37 -40.683238 0.1009 BFGS: 163 17:01:37 -40.687537 0.0970 BFGS: 164 17:01:37 -40.691794 0.0959 BFGS: 165 17:01:37 -40.695958 0.0927 BFGS: 166 17:01:38 -40.700065 0.0913 BFGS: 167 17:01:38 -40.704093 0.0884 BFGS: 168 17:01:38 -40.708053 0.0868 BFGS: 169 17:01:38 -40.711944 0.0842 BFGS: 170 17:01:38 -40.715763 0.0825 BFGS: 171 17:01:38 -40.719518 0.0800 BFGS: 172 17:01:38 -40.723198 0.0783 BFGS: 173 17:01:38 -40.726817 0.0759 BFGS: 174 17:01:39 -40.730362 0.0742 BFGS: 175 17:01:39 -40.733846 0.0719 BFGS: 176 17:01:39 -40.737260 0.0702 BFGS: 177 17:01:39 -40.740610 0.0680 BFGS: 178 17:01:39 -40.743894 0.0664 BFGS: 179 17:01:39 -40.747114 0.0642 BFGS: 180 17:01:39 -40.750271 0.0627 BFGS: 181 17:01:40 -40.753361 0.0610 BFGS: 182 17:01:40 -40.756394 0.0598 BFGS: 183 17:01:40 -40.759355 0.0588 BFGS: 184 17:01:40 -40.762268 0.0575 BFGS: 185 17:01:40 -40.765100 0.0566 BFGS: 186 17:01:40 -40.767898 0.0552 BFGS: 187 17:01:40 -40.770599 0.0544 BFGS: 188 17:01:40 -40.773289 0.0530 BFGS: 189 17:01:41 -40.775853 0.0525 BFGS: 190 17:01:41 -40.778437 0.0509 BFGS: 191 17:01:41 -40.780873 0.0504 BFGS: 192 17:01:41 -40.783334 0.0486 BFGS: 193 17:01:41 -40.785668 0.0479 BFGS: 194 17:01:41 -40.787999 0.0463 BFGS: 195 17:01:41 -40.790235 0.0456 BFGS: 196 17:01:41 -40.792447 0.0442 BFGS: 197 17:01:41 -40.794584 0.0434 BFGS: 198 17:01:42 -40.796686 0.0421 BFGS: 199 17:01:42 -40.798724 0.0412 BFGS: 200 17:01:42 -40.800723 0.0400 BFGS: 201 17:01:42 -40.802662 0.0401 BFGS: 202 17:01:42 -40.804563 0.0386 BFGS: 203 17:01:42 -40.806408 0.0390 BFGS: 204 17:01:42 -40.808216 0.0373 BFGS: 205 17:01:43 -40.809970 0.0378 BFGS: 206 17:01:43 -40.811692 0.0357 BFGS: 207 17:01:43 -40.813357 0.0367 BFGS: 208 17:01:43 -40.815000 0.0340 BFGS: 209 17:01:43 -40.816580 0.0372 BFGS: 210 17:01:43 -40.818154 0.0324 BFGS: 211 17:01:43 -40.819650 0.0387 BFGS: 212 17:01:43 -40.821167 0.0316 BFGS: 213 17:01:44 -40.822578 0.0409 BFGS: 214 17:01:44 -40.824040 0.0323 BFGS: 215 17:01:44 -40.825391 0.0409 BFGS: 216 17:01:44 -40.826793 0.0330 BFGS: 217 17:01:45 -40.828117 0.0402 BFGS: 218 17:01:45 -40.829481 0.0345 BFGS: 219 17:01:45 -40.830800 0.0400 BFGS: 220 17:01:45 -40.832164 0.0356 BFGS: 221 17:01:45 -40.833507 0.0399 BFGS: 222 17:01:45 -40.834920 0.0353 BFGS: 223 17:01:45 -40.836336 0.0400 BFGS: 224 17:01:45 -40.837883 0.0343 BFGS: 225 17:01:45 -40.839454 0.0424 BFGS: 226 17:01:46 -40.841315 0.0367 BFGS: 227 17:01:46 -40.843192 0.0554 BFGS: 228 17:01:46 -40.845920 0.0452 BFGS: 229 17:01:46 -40.848645 0.1314 BFGS: 230 17:01:46 -40.852140 0.1260 BFGS: 231 17:01:46 -40.855275 0.0629 BFGS: 232 17:01:46 -40.857646 0.0905 BFGS: 233 17:01:46 -40.859642 0.0795 BFGS: 234 17:01:46 -40.861413 0.0688 BFGS: 235 17:01:47 -40.863022 0.0657 BFGS: 236 17:01:47 -40.864528 0.0580 BFGS: 237 17:01:47 -40.865922 0.0509 BFGS: 238 17:01:47 -40.867240 0.0436 BFGS: 239 17:01:47 -40.868498 0.0373 BFGS: 240 17:01:47 -40.869711 0.0347 BFGS: 241 17:01:47 -40.870886 0.0328 BFGS: 242 17:01:47 -40.872032 0.0309 BFGS: 243 17:01:48 -40.873151 0.0292 BFGS: 244 17:01:48 -40.874249 0.0273 BFGS: 245 17:01:48 -40.875327 0.0291 BFGS: 246 17:01:48 -40.876390 0.0313 BFGS: 247 17:01:48 -40.877433 0.0320 BFGS: 248 17:01:48 -40.878468 0.0344 BFGS: 249 17:01:48 -40.879481 0.0333 BFGS: 250 17:01:49 -40.880496 0.0372 BFGS: 251 17:01:49 -40.881474 0.0328 BFGS: 252 17:01:49 -40.882469 0.0369 BFGS: 253 17:01:49 -40.883426 0.0335 BFGS: 254 17:01:49 -40.884389 0.0347 BFGS: 255 17:01:49 -40.885330 0.0334 BFGS: 256 17:01:50 -40.886266 0.0333 BFGS: 257 17:01:50 -40.887187 0.0326 BFGS: 258 17:01:50 -40.888097 0.0322 BFGS: 259 17:01:50 -40.888994 0.0317 BFGS: 260 17:01:50 -40.889879 0.0314 BFGS: 261 17:01:50 -40.890749 0.0313 BFGS: 262 17:01:51 -40.891605 0.0322 BFGS: 263 17:01:51 -40.892445 0.0351 BFGS: 264 17:01:51 -40.893268 0.0380 BFGS: 265 17:01:51 -40.894074 0.0409 BFGS: 266 17:01:51 -40.894861 0.0437 BFGS: 267 17:01:51 -40.895629 0.0466 BFGS: 268 17:01:51 -40.896375 0.0493 BFGS: 269 17:01:51 -40.897099 0.0519 BFGS: 270 17:01:51 -40.897800 0.0543 BFGS: 271 17:01:51 -40.898475 0.0565 BFGS: 272 17:01:52 -40.899124 0.0584 BFGS: 273 17:01:52 -40.899745 0.0600 BFGS: 274 17:01:52 -40.900337 0.0611 BFGS: 275 17:01:52 -40.900899 0.0618 BFGS: 276 17:01:52 -40.901430 0.0619 BFGS: 277 17:01:52 -40.901929 0.0614 BFGS: 278 17:01:52 -40.902397 0.0602 BFGS: 279 17:01:52 -40.902834 0.0589 BFGS: 280 17:01:52 -40.903241 0.0583 BFGS: 281 17:01:52 -40.903621 0.0567 BFGS: 282 17:01:52 -40.903979 0.0542 BFGS: 283 17:01:53 -40.904321 0.0505 BFGS: 284 17:01:53 -40.904655 0.0457 BFGS: 285 17:01:53 -40.904993 0.0451 BFGS: 286 17:01:53 -40.905345 0.0447 BFGS: 287 17:01:53 -40.905723 0.0437 BFGS: 288 17:01:53 -40.906137 0.0423 BFGS: 289 17:01:53 -40.906593 0.0406 BFGS: 290 17:01:54 -40.907098 0.0386 BFGS: 291 17:01:54 -40.907656 0.0373 BFGS: 292 17:01:54 -40.908268 0.0447 BFGS: 293 17:01:54 -40.908936 0.0522 BFGS: 294 17:01:54 -40.909662 0.0597 BFGS: 295 17:01:54 -40.910445 0.0672 BFGS: 296 17:01:54 -40.911287 0.0747 BFGS: 297 17:01:54 -40.912187 0.0823 BFGS: 298 17:01:55 -40.913146 0.0900 BFGS: 299 17:01:55 -40.914163 0.0979 BFGS: 300 17:01:55 -40.915240 0.1060 BFGS: 301 17:01:55 -40.916378 0.1171 BFGS: 302 17:01:55 -40.917578 0.1289 BFGS: 303 17:01:55 -40.918841 0.1413 BFGS: 304 17:01:55 -40.920171 0.1545 BFGS: 305 17:01:55 -40.921574 0.1686 BFGS: 306 17:01:55 -40.923056 0.1839 BFGS: 307 17:01:55 -40.924630 0.2004 BFGS: 308 17:01:55 -40.926317 0.2187 BFGS: 309 17:01:55 -40.928156 0.2393 BFGS: 310 17:01:55 -40.930228 0.2634 BFGS: 311 17:01:55 -40.932665 0.2929 BFGS: 312 17:01:56 -40.935731 0.3299 BFGS: 313 17:01:56 -40.939366 0.3880 BFGS: 314 17:01:56 -40.942867 0.3679 BFGS: 315 17:01:56 -40.944691 0.3911 BFGS: 316 17:01:56 -40.947048 0.3728 BFGS: 317 17:01:56 -40.949127 0.3603 BFGS: 318 17:01:56 -40.951137 0.3445 BFGS: 319 17:01:56 -40.953066 0.3257 BFGS: 320 17:01:56 -40.954906 0.3051 BFGS: 321 17:01:56 -40.956653 0.2827 BFGS: 322 17:01:56 -40.958305 0.2593 BFGS: 323 17:01:56 -40.959861 0.2350 BFGS: 324 17:01:56 -40.961320 0.2104 BFGS: 325 17:01:56 -40.962683 0.1858 BFGS: 326 17:01:56 -40.963948 0.1613 BFGS: 327 17:01:56 -40.965115 0.1371 BFGS: 328 17:01:56 -40.966184 0.1136 BFGS: 329 17:01:56 -40.967153 0.0908 BFGS: 330 17:01:57 -40.968019 0.0710 BFGS: 331 17:01:57 -40.968781 0.0564 BFGS: 332 17:01:57 -40.969436 0.0439 BFGS: 333 17:01:57 -40.969982 0.0348 BFGS: 334 17:01:57 -40.970419 0.0309 BFGS: 335 17:01:57 -40.970746 0.0325 BFGS: 336 17:01:57 -40.970970 0.0402 BFGS: 337 17:01:57 -40.971113 0.0474 BFGS: 338 17:01:57 -40.971218 0.0452 BFGS: 339 17:01:57 -40.971709 0.0422 BFGS: 340 17:01:57 -40.972599 0.0474 BFGS: 341 17:01:57 -40.974321 0.1066 BFGS: 342 17:01:57 -40.975294 0.0887 BFGS: 343 17:01:57 -40.976135 0.0943 BFGS: 344 17:01:57 -40.976976 0.0749 BFGS: 345 17:01:57 -40.977790 0.0887 BFGS: 346 17:01:57 -40.978594 0.0725 BFGS: 347 17:01:57 -40.979386 0.0841 BFGS: 348 17:01:57 -40.980183 0.0651 BFGS: 349 17:01:57 -40.980968 0.0854 BFGS: 350 17:01:58 -40.981814 0.0417 BFGS: 351 17:01:58 -40.982567 0.1460 BFGS: 352 17:01:58 -40.983832 0.0446 BFGS: 353 17:01:58 -40.984900 0.1018 BFGS: 354 17:01:58 -40.985613 0.0693 BFGS: 355 17:01:58 -40.986173 0.0504 BFGS: 356 17:01:58 -40.986598 0.0239 BFGS: 357 17:01:58 -40.986895 0.0452 BFGS: 358 17:01:58 -40.987056 0.0945 BFGS: 359 17:01:58 -40.987298 0.0207 BFGS: 360 17:01:58 -40.987518 0.0222 BFGS: 361 17:01:59 -40.987845 0.0253 BFGS: 362 17:01:59 -40.988148 0.0319 BFGS: 363 17:01:59 -40.988443 0.0234 BFGS: 364 17:01:59 -40.988564 0.0819 BFGS: 365 17:01:59 -40.988947 0.0653 BFGS: 366 17:01:59 -40.989090 0.0157 BFGS: 367 17:01:59 -40.989231 0.0195 BFGS: 368 17:01:59 -40.989314 0.0281 BFGS: 369 17:01:59 -40.989405 0.0365 BFGS: 370 17:01:59 -40.989512 0.0417 BFGS: 371 17:01:59 -40.989666 0.0639 BFGS: 372 17:01:59 -40.989662 0.0550 BFGS: 373 17:02:00 -40.990133 0.0907 BFGS: 374 17:02:00 -40.990407 0.0860 BFGS: 375 17:02:00 -40.990348 0.2325 BFGS: 376 17:02:00 -40.991510 0.0800 BFGS: 377 17:02:00 -40.991969 0.0313 BFGS: 378 17:02:00 -40.992231 0.1433 BFGS: 379 17:02:00 -40.992385 0.0651 BFGS: 380 17:02:00 -40.992473 0.0563 BFGS: 381 17:02:00 -40.992531 0.0732 BFGS: 382 17:02:00 -40.992677 0.0966 BFGS: 383 17:02:00 -40.992980 0.1150 BFGS: 384 17:02:00 -40.993820 0.1266 BFGS: 385 17:02:00 -40.995240 0.1035 BFGS: 386 17:02:00 -40.996442 0.0631 BFGS: 387 17:02:01 -40.997544 0.0358 BFGS: 388 17:02:01 -40.998235 0.0541 BFGS: 389 17:02:01 -40.998678 0.0432 BFGS: 390 17:02:01 -40.998982 0.0916 BFGS: 391 17:02:01 -40.999220 0.0393 BFGS: 392 17:02:01 -40.999361 0.0166 BFGS: 393 17:02:01 -40.999406 0.0546 BFGS: 394 17:02:01 -40.999437 0.0158 BFGS: 395 17:02:01 -40.999446 0.0136 BFGS: 396 17:02:01 -40.999457 0.0148 BFGS: 397 17:02:01 -40.999473 0.0154 BFGS: 398 17:02:01 -40.999508 0.0136 BFGS: 399 17:02:01 -40.999558 0.0118 BFGS: 400 17:02:01 -40.999604 0.0175 BFGS: 401 17:02:01 -40.999630 0.0210 BFGS: 402 17:02:01 -40.999654 0.0262 BFGS: 403 17:02:02 -40.999688 0.0168 BFGS: 404 17:02:02 -40.999743 0.0540 BFGS: 405 17:02:02 -40.999792 0.0125 BFGS: 406 17:02:02 -40.999910 0.0254 BFGS: 407 17:02:02 -41.000216 0.0361 BFGS: 408 17:02:02 -41.000572 0.0331 BFGS: 409 17:02:02 -41.001001 0.0345 BFGS: 410 17:02:02 -41.001483 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0.0211 BFGS: 654 17:02:18 -41.077426 0.0257 BFGS: 655 17:02:18 -41.077434 0.0085 BFGS: 656 17:02:18 -41.077442 0.0047 BFGS: 657 17:02:18 -41.077445 0.0249 BFGS: 658 17:02:18 -41.077456 0.0039 BFGS: 659 17:02:18 -41.077462 0.0045 BFGS: 660 17:02:18 -41.077473 0.0121 BFGS: 661 17:02:18 -41.077481 0.0043 BFGS: 662 17:02:19 -41.077488 0.0041 BFGS: 663 17:02:19 -41.077494 0.0103 BFGS: 664 17:02:19 -41.077496 0.0041 BFGS: 665 17:02:19 -41.077501 0.0134 BFGS: 666 17:02:19 -41.077504 0.0127 BFGS: 667 17:02:19 -41.077508 0.0059 BFGS: 668 17:02:19 -41.077512 0.0193 BFGS: 669 17:02:19 -41.077517 0.0197 BFGS: 670 17:02:19 -41.077530 0.0131 BFGS: 671 17:02:19 -41.077547 0.0070 BFGS: 672 17:02:19 -41.077583 0.0069 BFGS: 673 17:02:19 -41.077629 0.0095 BFGS: 674 17:02:19 -41.077687 0.0108 BFGS: 675 17:02:19 -41.077729 0.0287 BFGS: 676 17:02:19 -41.077781 0.0425 BFGS: 677 17:02:19 -41.077812 0.0155 BFGS: 678 17:02:19 -41.077840 0.0309 BFGS: 679 17:02:19 -41.077873 0.0058 BFGS: 680 17:02:19 -41.077922 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0.0033 BFGS: 762 17:02:24 -41.082289 0.0051 BFGS: 763 17:02:24 -41.082291 0.0064 BFGS: 764 17:02:24 -41.082294 0.0063 BFGS: 765 17:02:24 -41.082296 0.0055 BFGS: 766 17:02:24 -41.082297 0.0033 BFGS: 767 17:02:24 -41.082297 0.0020 BFGS: 768 17:02:24 -41.082297 0.0009 BFGS: 769 17:02:24 -41.082297 0.0009 BFGS: 770 17:02:24 -41.082297 0.0009 BFGS: 771 17:02:24 -41.082297 0.0009 BFGS: 772 17:02:24 -41.082297 0.0009 BFGS: 773 17:02:24 -41.082297 0.0009 BFGS: 774 17:02:24 -41.082298 0.0014 BFGS: 775 17:02:25 -41.082298 0.0021 BFGS: 776 17:02:25 -41.082299 0.0032 BFGS: 777 17:02:25 -41.082301 0.0043 BFGS: 778 17:02:25 -41.082302 0.0021 BFGS: 779 17:02:25 -41.082303 0.0004 BFGS: 780 17:02:25 -41.082303 0.0006 BFGS: 781 17:02:25 -41.082303 0.0000 BFGS: 782 17:02:25 -41.082303 0.0000 BFGS: 783 17:02:25 -41.082303 0.0000 BFGS: 784 17:02:25 -41.082303 0.0000 BFGS: 785 17:02:25 -41.082303 0.0000 BFGS: 786 17:02:25 -41.082303 0.0000 BFGS: 787 17:02:25 -41.082303 0.0000 BFGS: 788 17:02:25 -41.082303 0.0000 Minimization converged after 788 steps. Maximum force component: 2.0031044580157987e-09 eV/Angstrom Maximum stress component: 2.5882457884845285e-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'] basis = [[0.65273852 0.54103276 0.78291386] [0.84726148 0.45896724 0.28291386] [0.34726148 0.04103276 0.71708614] [0.15273852 0.95896724 0.21708614] [0.34726148 0.45896724 0.21708614] [0.15273852 0.54103276 0.71708614] [0.65273852 0.95896724 0.28291386] [0.84726148 0.04103276 0.78291386] [0.67964085 0.63294596 0.88385495] [0.82035915 0.36705404 0.38385495] [0.32035915 0.13294596 0.61614505] [0.17964085 0.86705404 0.11614505] [0.32035915 0.36705404 0.11614505] [0.17964085 0.63294596 0.61614505] [0.67964085 0.86705404 0.38385495] [0.82035915 0.13294596 0.88385495] [0.57429435 0.72326894 0.89728606] [0.92570565 0.27673106 0.39728606] [0.42570565 0.22326894 0.60271394] [0.07429435 0.77673106 0.10271394] [0.42570565 0.27673106 0.10271394] [0.07429435 0.72326894 0.60271394] [0.57429435 0.77673106 0.39728606] [0.92570565 0.22326894 0.89728606]] cellpar = Cell([[8.829873487535401, -9.89490976636447e-35, 0.0], [1.962249362379616e-34, 10.45599020158085, 0.0], [0.0, 0.0, 8.812436702178779]]) forces = [[ 9.80229432e-10 -9.98000250e-10 -4.08541790e-10] [-9.80229432e-10 9.98000250e-10 -4.08541790e-10] [-9.80229432e-10 -9.98000250e-10 4.08541790e-10] [ 9.80229432e-10 9.98000250e-10 4.08541790e-10] [-9.80229432e-10 9.98000250e-10 4.08541790e-10] [ 9.80229432e-10 -9.98000250e-10 4.08541790e-10] [ 9.80229432e-10 9.98000250e-10 -4.08541790e-10] [-9.80229432e-10 -9.98000250e-10 -4.08541790e-10] [-7.72590084e-11 -8.99193394e-10 -6.10955118e-10] [ 7.72590084e-11 8.99193394e-10 -6.10955118e-10] [ 7.72590084e-11 -8.99193394e-10 6.10955118e-10] [-7.72590084e-11 8.99193394e-10 6.10955118e-10] [ 7.72590084e-11 8.99193394e-10 6.10955118e-10] [-7.72590084e-11 -8.99193394e-10 6.10955118e-10] [-7.72590084e-11 8.99193394e-10 -6.10955118e-10] [ 7.72590084e-11 -8.99193394e-10 -6.10955118e-10] [-8.66775556e-10 2.00310446e-09 1.09048984e-09] [ 8.66775556e-10 -2.00310446e-09 1.09048984e-09] [ 8.66775556e-10 2.00310446e-09 -1.09048984e-09] [-8.66775556e-10 -2.00310446e-09 -1.09048984e-09] [ 8.66775556e-10 -2.00310446e-09 -1.09048984e-09] [-8.66775556e-10 2.00310446e-09 -1.09048984e-09] [-8.66775556e-10 -2.00310446e-09 1.09048984e-09] [ 8.66775556e-10 2.00310446e-09 1.09048984e-09]] stress = [-3.27801841e-12 -2.58824579e-11 3.25262635e-12 0.00000000e+00 0.00000000e+00 -6.83550762e-32] energy per atom = -1.603120036482851 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0