element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 17:45:21 511.672898 62.308757 BFGS: 1 17:45:22 498.300822 22.035389 BFGS: 2 17:45:22 486.604319 21.790665 BFGS: 3 17:45:23 477.661085 21.577736 BFGS: 4 17:45:24 470.097140 21.393240 BFGS: 5 17:45:26 463.255545 21.215116 BFGS: 6 17:45:27 456.642380 21.063757 BFGS: 7 17:45:28 449.057899 20.929672 BFGS: 8 17:45:28 436.731751 20.815981 BFGS: 9 17:45:29 426.054162 20.743076 BFGS: 10 17:45:30 409.608566 20.822884 BFGS: 11 17:45:32 403.199022 20.978811 BFGS: 12 17:45:33 398.628306 21.288332 BFGS: 13 17:45:34 394.483410 21.608053 BFGS: 14 17:45:35 390.408107 21.938073 BFGS: 15 17:45:36 386.356621 22.359207 BFGS: 16 17:45:37 382.262109 22.846737 BFGS: 17 17:45:38 378.077907 23.414218 BFGS: 18 17:45:39 373.850570 24.063597 BFGS: 19 17:45:40 369.541070 24.808134 BFGS: 20 17:45:41 365.101738 25.659666 BFGS: 21 17:45:41 360.487341 26.603792 BFGS: 22 17:45:42 355.683050 27.515206 BFGS: 23 17:45:43 350.793888 27.984015 BFGS: 24 17:45:44 346.199690 28.043417 BFGS: 25 17:45:46 341.908603 28.191275 BFGS: 26 17:45:47 337.463205 28.841408 BFGS: 27 17:45:48 332.823261 29.618796 BFGS: 28 17:45:49 327.968353 30.334145 BFGS: 29 17:45:50 322.960523 30.917977 BFGS: 30 17:45:51 317.869278 31.356180 BFGS: 31 17:45:52 312.806282 31.622025 BFGS: 32 17:45:54 307.834002 31.743885 BFGS: 33 17:45:57 303.007102 31.707499 BFGS: 34 17:45:59 298.326256 31.525394 BFGS: 35 17:46:00 293.777232 31.213464 BFGS: 36 17:46:02 289.323190 30.786552 BFGS: 37 17:46:04 284.903539 30.252649 BFGS: 38 17:46:05 280.441319 29.610253 BFGS: 39 17:46:07 275.947892 28.877134 BFGS: 40 17:46:09 271.454324 28.070727 BFGS: 41 17:46:10 267.017668 27.217524 BFGS: 42 17:46:11 262.837907 26.384752 BFGS: 43 17:46:13 258.972244 25.615579 BFGS: 44 17:46:14 255.392800 24.935869 BFGS: 45 17:46:15 252.034421 24.332872 BFGS: 46 17:46:16 248.879962 23.806147 BFGS: 47 17:46:18 245.897286 23.345723 BFGS: 48 17:46:19 243.061863 22.941729 BFGS: 49 17:46:20 240.354783 22.585331 BFGS: 50 17:46:22 237.761177 22.268948 BFGS: 51 17:46:24 235.269068 21.998706 BFGS: 52 17:46:26 232.868567 21.754516 BFGS: 53 17:46:27 230.905800 21.574008 BFGS: 54 17:46:29 228.663238 21.366416 BFGS: 55 17:46:31 226.489861 21.174343 BFGS: 56 17:46:32 224.380148 20.995937 BFGS: 57 17:46:34 222.329142 20.829582 BFGS: 58 17:46:35 220.332364 20.673867 BFGS: 59 17:46:37 218.385744 20.527570 BFGS: 60 17:46:38 216.485562 20.389629 BFGS: 61 17:46:40 214.628418 20.259124 BFGS: 62 17:46:41 212.811195 20.135256 BFGS: 63 17:46:42 211.031029 20.017331 BFGS: 64 17:46:43 209.285354 19.907182 BFGS: 65 17:46:44 207.571878 19.801023 BFGS: 66 17:46:45 205.887975 19.698318 BFGS: 67 17:46:47 204.231625 19.599397 BFGS: 68 17:46:48 202.600959 19.504012 BFGS: 69 17:46:49 200.994261 19.411891 BFGS: 70 17:46:50 199.409962 19.322779 BFGS: 71 17:46:52 197.846619 19.236443 BFGS: 72 17:46:53 196.302905 19.152675 BFGS: 73 17:46:54 194.778082 19.060122 BFGS: 74 17:46:56 193.276984 18.982508 BFGS: 75 17:46:58 191.791106 18.906791 BFGS: 76 17:47:00 190.319642 18.832852 BFGS: 77 17:47:01 188.861840 18.760583 BFGS: 78 17:47:02 187.416996 18.689885 BFGS: 79 17:47:03 185.984458 18.620670 BFGS: 80 17:47:05 184.563612 18.552854 BFGS: 81 17:47:06 183.153889 18.486363 BFGS: 82 17:47:06 181.754758 18.421125 BFGS: 83 17:47:08 180.365723 18.357078 BFGS: 84 17:47:09 178.986322 18.294161 BFGS: 85 17:47:11 177.616122 18.232320 BFGS: 86 17:47:13 176.254722 18.171503 BFGS: 87 17:47:14 174.901746 18.111665 BFGS: 88 17:47:15 173.556843 18.052759 BFGS: 89 17:47:17 172.219685 17.994745 BFGS: 90 17:47:18 170.890063 17.937698 BFGS: 91 17:47:19 169.567493 17.881361 BFGS: 92 17:47:20 168.251805 17.825810 BFGS: 93 17:47:22 166.942750 17.771011 BFGS: 94 17:47:23 165.640094 17.716935 BFGS: 95 17:47:25 164.343619 17.663555 BFGS: 96 17:47:28 163.053119 17.610844 BFGS: 97 17:47:30 161.768404 17.558776 BFGS: 98 17:47:32 160.489294 17.507329 BFGS: 99 17:47:34 159.215621 17.456481 BFGS: 100 17:47:36 157.947227 17.461504 BFGS: 101 17:47:38 156.683966 17.522748 BFGS: 102 17:47:40 155.425699 17.582268 BFGS: 103 17:47:41 154.173418 17.653924 BFGS: 104 17:47:42 152.927228 17.709565 BFGS: 105 17:47:42 151.685709 17.763513 BFGS: 106 17:47:43 150.448614 17.815935 BFGS: 107 17:47:44 149.215846 17.866873 BFGS: 108 17:47:44 147.987313 17.916365 BFGS: 109 17:47:45 146.762930 17.964450 BFGS: 110 17:47:46 145.542617 18.011166 BFGS: 111 17:47:46 144.326298 18.056547 BFGS: 112 17:47:47 143.113903 18.100629 BFGS: 113 17:47:48 141.905366 18.143444 BFGS: 114 17:47:49 140.700623 18.185026 BFGS: 115 17:47:50 139.499617 18.225405 BFGS: 116 17:47:51 138.304370 18.264218 BFGS: 117 17:47:51 137.107940 18.303115 BFGS: 118 17:47:52 135.914944 18.340668 BFGS: 119 17:47:53 134.725369 18.376933 BFGS: 120 17:47:54 133.539203 18.411967 BFGS: 121 17:47:55 132.356428 18.445819 BFGS: 122 17:47:57 131.177029 18.478537 BFGS: 123 17:47:58 130.000989 18.510164 BFGS: 124 17:47:59 128.828290 18.540741 BFGS: 125 17:48:00 127.658915 18.570305 BFGS: 126 17:48:01 126.492844 18.598894 BFGS: 127 17:48:03 125.330059 18.626540 BFGS: 128 17:48:04 124.170543 18.653276 BFGS: 129 17:48:05 123.014278 18.679131 BFGS: 130 17:48:07 121.861244 18.704134 BFGS: 131 17:48:09 120.711426 18.728313 BFGS: 132 17:48:10 119.564806 18.751695 BFGS: 133 17:48:11 118.421368 18.774306 BFGS: 134 17:48:13 117.281100 18.796175 BFGS: 135 17:48:14 116.143982 18.817336 BFGS: 136 17:48:15 115.010010 18.837864 BFGS: 137 17:48:17 113.879606 18.859348 BFGS: 138 17:48:18 112.752797 18.878095 BFGS: 139 17:48:19 111.629054 18.896205 BFGS: 140 17:48:20 110.508360 18.913694 BFGS: 141 17:48:21 109.390698 18.930581 BFGS: 142 17:48:22 108.276055 18.946879 BFGS: 143 17:48:24 107.164415 18.962604 BFGS: 144 17:48:25 106.055764 18.977773 BFGS: 145 17:48:26 104.950086 18.992398 BFGS: 146 17:48:26 103.847368 19.006495 BFGS: 147 17:48:27 102.747597 19.020077 BFGS: 148 17:48:28 101.650759 19.033158 BFGS: 149 17:48:30 100.556839 19.045750 BFGS: 150 17:48:31 99.465826 19.057868 BFGS: 151 17:48:33 98.377706 19.069523 BFGS: 152 17:48:34 97.292467 19.080728 BFGS: 153 17:48:35 96.210095 19.091495 BFGS: 154 17:48:36 95.130577 19.101835 BFGS: 155 17:48:37 94.053901 19.111760 BFGS: 156 17:48:38 92.980054 19.121281 BFGS: 157 17:48:39 91.909024 19.130409 BFGS: 158 17:48:40 90.840797 19.139154 BFGS: 159 17:48:41 89.775360 19.147527 BFGS: 160 17:48:42 88.712702 19.155539 BFGS: 161 17:48:43 87.652808 19.163198 BFGS: 162 17:48:45 86.595666 19.170515 BFGS: 163 17:48:46 85.541261 19.177500 BFGS: 164 17:48:47 84.489582 19.184161 BFGS: 165 17:48:48 83.440613 19.190507 BFGS: 166 17:48:49 82.394342 19.196548 BFGS: 167 17:48:50 81.350753 19.202292 BFGS: 168 17:48:51 80.309833 19.207747 BFGS: 169 17:48:53 79.271567 19.212922 BFGS: 170 17:48:54 78.235939 19.217824 BFGS: 171 17:48:55 77.202936 19.222462 BFGS: 172 17:48:56 76.172541 19.226843 BFGS: 173 17:48:58 75.144738 19.230974 BFGS: 174 17:48:59 74.119512 19.234862 BFGS: 175 17:49:00 73.096846 19.238516 BFGS: 176 17:49:01 72.076724 19.241941 BFGS: 177 17:49:03 71.059544 19.244773 BFGS: 178 17:49:04 70.041535 19.245170 BFGS: 179 17:49:05 69.026380 19.245621 BFGS: 180 17:49:06 68.014021 19.246106 BFGS: 181 17:49:07 67.004399 19.246608 BFGS: 182 17:49:08 65.997463 19.247110 BFGS: 183 17:49:09 64.993163 19.247600 BFGS: 184 17:49:09 63.991450 19.248064 BFGS: 185 17:49:10 62.992281 19.248494 BFGS: 186 17:49:12 61.995612 19.248878 BFGS: 187 17:49:12 61.001402 19.249210 BFGS: 188 17:49:13 60.009611 19.249482 BFGS: 189 17:49:15 59.031609 19.220474 BFGS: 190 17:49:16 58.044301 19.148836 BFGS: 191 17:49:17 57.065701 19.149627 BFGS: 192 17:49:18 56.089208 19.150298 BFGS: 193 17:49:19 55.114702 19.150844 BFGS: 194 17:49:21 54.142317 19.151264 BFGS: 195 17:49:22 53.171931 19.151551 BFGS: 196 17:49:23 52.203509 19.151701 BFGS: 197 17:49:24 51.237013 19.151708 BFGS: 198 17:49:25 50.272404 19.151566 BFGS: 199 17:49:26 49.309642 19.151270 BFGS: 200 17:49:28 48.348683 19.150811 BFGS: 201 17:49:29 47.389480 19.150183 BFGS: 202 17:49:30 46.431986 19.149375 BFGS: 203 17:49:31 45.476144 19.148377 BFGS: 204 17:49:32 44.521895 19.147174 BFGS: 205 17:49:33 43.569173 19.145753 BFGS: 206 17:49:34 42.617900 19.144096 BFGS: 207 17:49:34 41.667990 19.142182 BFGS: 208 17:49:35 40.719340 19.139986 BFGS: 209 17:49:35 39.771824 19.137483 BFGS: 210 17:49:36 38.825229 19.134660 BFGS: 211 17:49:37 37.878310 19.131288 BFGS: 212 17:49:38 36.929482 19.126853 BFGS: 213 17:49:38 35.983055 19.123053 BFGS: 214 17:49:39 35.029602 19.117417 BFGS: 215 17:49:39 34.066239 19.109448 BFGS: 216 17:49:40 33.089525 19.098544 BFGS: 217 17:49:40 32.095334 19.083966 BFGS: 218 17:49:41 31.078688 19.064797 BFGS: 219 17:49:41 30.033554 19.039887 BFGS: 220 17:49:42 28.952624 19.007790 BFGS: 221 17:49:43 27.827104 18.966683 BFGS: 222 17:49:43 26.645056 18.913897 BFGS: 223 17:49:44 25.398514 18.847802 BFGS: 224 17:49:44 24.075475 18.765199 BFGS: 225 17:49:45 22.671839 18.664670 BFGS: 226 17:49:45 21.200010 18.548745 BFGS: 227 17:49:46 19.701679 18.427948 BFGS: 228 17:49:46 18.236195 18.318269 BFGS: 229 17:49:47 16.822071 18.227265 BFGS: 230 17:49:48 15.462160 18.158807 BFGS: 231 17:49:48 14.145334 18.111856 BFGS: 232 17:49:49 12.856647 18.082408 BFGS: 233 17:49:49 11.584166 18.065870 BFGS: 234 17:49:50 10.320364 18.058297 BFGS: 235 17:49:50 9.060705 18.056661 BFGS: 236 17:49:51 7.802976 18.058769 BFGS: 237 17:49:53 6.546042 18.063068 BFGS: 238 17:49:53 5.289417 18.068485 BFGS: 239 17:49:54 4.032962 18.074303 BFGS: 240 17:49:56 2.776721 18.080069 BFGS: 241 17:49:57 1.520819 18.085531 BFGS: 242 17:49:59 0.265414 18.090584 BFGS: 243 17:50:00 -0.989338 18.095238 BFGS: 244 17:50:01 -2.243295 18.099587 BFGS: 245 17:50:03 -3.496344 18.103785 BFGS: 246 17:50:04 -4.748398 18.108025 BFGS: 247 17:50:05 -5.999403 18.112521 BFGS: 248 17:50:07 -7.249337 18.117488 BFGS: 249 17:50:08 -8.498205 18.123127 BFGS: 250 17:50:10 -9.746039 18.129600 BFGS: 251 17:50:11 -10.992895 18.137012 BFGS: 252 17:50:12 -12.238853 18.145390 BFGS: 253 17:50:14 -13.484004 18.154651 BFGS: 254 17:50:15 -14.727421 18.159490 BFGS: 255 17:50:16 -15.969916 18.168608 BFGS: 256 17:50:17 -17.212401 18.176786 BFGS: 257 17:50:18 -18.454584 18.183887 BFGS: 258 17:50:20 -19.970378 18.188766 BFGS: 259 17:50:21 -21.211089 18.190061 BFGS: 260 17:50:22 -22.451647 18.186366 BFGS: 261 17:50:23 -23.692041 18.175908 BFGS: 262 17:50:23 -24.932210 18.156749 BFGS: 263 17:50:24 -26.172041 18.126873 BFGS: 264 17:50:25 -27.411363 18.084296 BFGS: 265 17:50:26 -28.649948 18.027205 BFGS: 266 17:50:28 -29.887521 17.954108 BFGS: 267 17:50:28 -31.123768 17.863977 BFGS: 268 17:50:29 -32.358353 17.756367 BFGS: 269 17:50:30 -33.590935 17.631484 BFGS: 270 17:50:30 -34.821093 17.490202 BFGS: 271 17:50:31 -36.048750 17.333997 BFGS: 272 17:50:32 -37.273582 17.164841 BFGS: 273 17:50:34 -38.495434 16.985051 BFGS: 274 17:50:35 -39.714231 16.797127 BFGS: 275 17:50:37 -40.929974 16.603600 BFGS: 276 17:50:38 -42.142739 16.406906 BFGS: 277 17:50:39 -43.352669 16.209291 BFGS: 278 17:50:40 -44.559970 16.012759 BFGS: 279 17:50:41 -45.764895 15.819022 BFGS: 280 17:50:42 -46.967741 15.629470 BFGS: 281 17:50:43 -48.168840 15.445053 BFGS: 282 17:50:44 -49.368546 15.265429 BFGS: 283 17:50:45 -50.563177 15.062727 BFGS: 284 17:50:46 -51.762973 14.899929 BFGS: 285 17:50:47 -52.962365 14.745788 BFGS: 286 17:50:48 -54.161752 14.600330 BFGS: 287 17:50:49 -55.361526 14.463402 BFGS: 288 17:50:50 -56.562071 14.334705 BFGS: 289 17:50:51 -57.763758 14.213815 BFGS: 290 17:50:52 -58.966939 14.100216 BFGS: 291 17:50:53 -60.171946 13.993321 BFGS: 292 17:50:54 -61.379077 13.892507 BFGS: 293 17:50:55 -62.588584 13.797138 BFGS: 294 17:50:56 -63.800602 13.706583 BFGS: 295 17:50:57 -65.012141 13.619983 BFGS: 296 17:50:58 -66.223924 13.536782 BFGS: 297 17:50:59 -67.436632 13.456460 BFGS: 298 17:51:00 -68.650913 13.378540 BFGS: 299 17:51:01 -69.867383 13.302600 BFGS: 300 17:51:02 -71.086633 13.228277 BFGS: 301 17:51:03 -72.309233 13.155265 BFGS: 302 17:51:04 -73.535733 13.083313 BFGS: 303 17:51:05 -74.766675 13.012221 BFGS: 304 17:51:06 -76.002589 12.941832 BFGS: 305 17:51:07 -77.244000 12.872026 BFGS: 306 17:51:08 -78.491430 12.802709 BFGS: 307 17:51:09 -79.745402 12.733810 BFGS: 308 17:51:10 -81.006437 12.665275 BFGS: 309 17:51:12 -82.275061 12.597058 BFGS: 310 17:51:13 -83.551798 12.529122 BFGS: 311 17:51:14 -84.837177 12.461433 BFGS: 312 17:51:15 -86.131729 12.393962 BFGS: 313 17:51:16 -87.435985 12.326681 BFGS: 314 17:51:17 -88.750474 12.267121 BFGS: 315 17:51:17 -90.075728 12.308872 BFGS: 316 17:51:17 -91.412271 12.350706 BFGS: 317 17:51:18 -92.760471 12.389625 BFGS: 318 17:51:20 -94.119916 12.424317 BFGS: 319 17:51:21 -95.491925 12.458760 BFGS: 320 17:51:22 -96.876982 12.492776 BFGS: 321 17:51:23 -98.275556 12.526169 BFGS: 322 17:51:25 -99.688093 12.558723 BFGS: 323 17:51:26 -101.115016 12.590201 BFGS: 324 17:51:28 -102.556721 12.620346 BFGS: 325 17:51:29 -104.013566 12.648875 BFGS: 326 17:51:30 -105.485871 12.675482 BFGS: 327 17:51:31 -106.973909 12.699833 BFGS: 328 17:51:33 -108.477900 12.721569 BFGS: 329 17:51:34 -109.998004 12.740304 BFGS: 330 17:51:35 -111.534282 12.755628 BFGS: 331 17:51:37 -113.086136 12.767280 BFGS: 332 17:51:38 -114.654219 12.774591 BFGS: 333 17:51:39 -116.238377 12.777068 BFGS: 334 17:51:41 -117.838364 12.774192 BFGS: 335 17:51:42 -119.453824 12.765427 BFGS: 336 17:51:43 -121.084295 12.750220 BFGS: 337 17:51:44 -122.729195 12.728009 BFGS: 338 17:51:45 -124.387824 12.698235 BFGS: 339 17:51:46 -126.059355 12.660370 BFGS: 340 17:51:46 -127.742847 12.614003 BFGS: 341 17:51:47 -129.437261 12.559148 BFGS: 342 17:51:48 -131.141551 12.497328 BFGS: 343 17:51:49 -132.854982 12.435285 BFGS: 344 17:51:51 -134.578193 12.397268 BFGS: 345 17:51:52 -136.316739 12.464351 BFGS: 346 17:51:54 -138.092680 12.900405 BFGS: 347 17:51:55 -139.985649 14.602147 BFGS: 348 17:51:57 -142.334304 21.460715 BFGS: 349 17:51:58 -148.621605 71.222994 BFGS: 350 17:51:59 -152.617713 15.280732 BFGS: 351 17:52:01 -153.829115 15.211808 BFGS: 352 17:52:03 -155.372038 14.852682 BFGS: 353 17:52:03 -156.875321 14.143091 BFGS: 354 17:52:04 -158.417084 14.617965 BFGS: 355 17:52:05 -144.843754 19.331033 BFGS: 356 17:52:07 -155.512655 98.669678 BFGS: 357 17:52:07 -159.288651 14.747405 BFGS: 358 17:52:08 -159.926538 14.702938 BFGS: 359 17:52:09 -161.099315 14.645294 BFGS: 360 17:52:11 -162.287049 14.607727 BFGS: 361 17:52:12 -163.280368 14.524970 BFGS: 362 17:52:13 -164.504062 14.507036 BFGS: 363 17:52:15 -165.741636 14.485894 BFGS: 364 17:52:17 -166.923339 14.458837 BFGS: 365 17:52:18 -168.056766 14.426422 BFGS: 366 17:52:19 -169.147303 14.391648 BFGS: 367 17:52:21 -170.199234 14.359708 BFGS: 368 17:52:22 -171.216538 14.339365 BFGS: 369 17:52:24 -172.203659 14.346402 BFGS: 370 17:52:25 -173.166503 14.409273 BFGS: 371 17:52:26 -174.113893 14.574257 BFGS: 372 17:52:28 -175.157131 14.895091 BFGS: 373 17:52:29 -176.007001 15.214069 BFGS: 374 17:52:29 -176.736307 14.801343 BFGS: 375 17:52:30 -177.567563 11.731957 BFGS: 376 17:52:32 -178.263344 8.025603 BFGS: 377 17:52:33 -178.689701 7.955749 BFGS: 378 17:52:35 -179.021778 7.914881 BFGS: 379 17:52:37 -179.330173 7.879686 BFGS: 380 17:52:38 -179.636740 7.842445 BFGS: 381 17:52:39 -179.950441 7.796799 BFGS: 382 17:52:40 -180.271470 7.736023 BFGS: 383 17:52:41 -180.588471 7.652891 BFGS: 384 17:52:43 -180.887867 7.537789 BFGS: 385 17:52:44 -181.156089 7.415392 BFGS: 386 17:52:45 -181.394278 7.291213 BFGS: 387 17:52:46 -181.609571 7.180866 BFGS: 388 17:52:48 -181.815749 7.089974 BFGS: 389 17:52:49 -181.884793 7.055560 BFGS: 390 17:52:50 -182.112102 6.990400 BFGS: 391 17:52:51 -182.369966 6.928968 BFGS: 392 17:52:53 -182.658559 6.867984 BFGS: 393 17:52:54 -182.974298 6.806050 BFGS: 394 17:52:55 -183.312591 6.742886 BFGS: 395 17:52:56 -183.669000 6.678719 BFGS: 396 17:52:57 -184.039630 6.613936 BFGS: 397 17:52:58 -184.421187 6.548861 BFGS: 398 17:52:59 -184.810885 6.839611 BFGS: 399 17:53:01 -185.206328 7.094603 BFGS: 400 17:53:03 -185.605507 7.311498 BFGS: 401 17:53:04 -186.006700 7.493509 BFGS: 402 17:53:06 -186.408422 7.643343 BFGS: 403 17:53:07 -186.809432 7.763429 BFGS: 404 17:53:09 -187.208576 7.855507 BFGS: 405 17:53:10 -187.605070 7.921470 BFGS: 406 17:53:12 -187.998264 7.963701 BFGS: 407 17:53:12 -188.387588 7.982449 BFGS: 408 17:53:13 -188.772545 7.979848 BFGS: 409 17:53:14 -189.152708 7.957268 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BFGS: 710 17:58:18 -235.185587 8.253263 BFGS: 711 17:58:18 -235.365681 8.256952 BFGS: 712 17:58:19 -235.546047 8.264204 BFGS: 713 17:58:20 -235.726830 8.275646 BFGS: 714 17:58:20 -235.908203 8.291905 BFGS: 715 17:58:21 -236.090370 8.313571 BFGS: 716 17:58:21 -236.273562 8.341156 BFGS: 717 17:58:22 -236.458037 8.375049 BFGS: 718 17:58:22 -236.644070 8.415471 BFGS: 719 17:58:23 -236.831952 8.462447 BFGS: 720 17:58:23 -237.021975 8.515782 BFGS: 721 17:58:24 -237.214428 8.575062 BFGS: 722 17:58:24 -237.409581 8.639670 BFGS: 723 17:58:25 -237.607681 8.708832 BFGS: 724 17:58:25 -237.808944 8.781655 BFGS: 725 17:58:26 -238.021958 8.856827 BFGS: 726 17:58:26 -238.227618 8.931203 BFGS: 727 17:58:27 -238.437043 9.006223 BFGS: 728 17:58:27 -238.650287 9.080938 BFGS: 729 17:58:28 -238.867365 9.154542 BFGS: 730 17:58:28 -239.088260 9.226390 BFGS: 731 17:58:29 -239.312929 9.295993 BFGS: 732 17:58:30 -239.541316 9.363021 BFGS: 733 17:58:31 -239.773207 9.437273 BFGS: 734 17:58:32 -240.008567 9.496733 BFGS: 735 17:58:32 -240.234803 9.550206 BFGS: 736 17:58:33 -240.447966 9.597289 BFGS: 737 17:58:34 -240.649564 9.639008 BFGS: 738 17:58:35 -240.840801 9.676345 BFGS: 739 17:58:35 -241.022691 9.710229 BFGS: 740 17:58:37 -241.196161 9.741520 BFGS: 741 17:58:38 -241.365769 9.770890 BFGS: 742 17:58:39 -241.583555 9.778392 BFGS: 743 17:58:40 -241.796712 9.783055 BFGS: 744 17:58:41 -242.004929 9.785309 BFGS: 745 17:58:43 -242.208000 9.785596 BFGS: 746 17:58:43 -242.405820 9.784356 BFGS: 747 17:58:44 -242.598394 9.782008 BFGS: 748 17:58:45 -242.785839 9.778943 BFGS: 749 17:58:46 -242.968403 9.775508 BFGS: 750 17:58:47 -243.146491 9.771991 BFGS: 751 17:58:48 -243.320733 9.768604 BFGS: 752 17:58:50 -243.492267 9.765432 BFGS: 753 17:58:51 -243.639991 9.764035 BFGS: 754 17:58:51 -243.778091 9.761794 BFGS: 755 17:58:52 -243.919953 9.715045 BFGS: 756 17:58:53 -244.072589 9.704465 BFGS: 757 17:58:54 -244.218752 9.694955 BFGS: 758 17:58:55 -244.367107 9.683304 BFGS: 759 17:58:55 -244.399840 9.675873 BFGS: 760 17:58:56 -244.636942 9.639286 BFGS: 761 17:58:57 -244.880950 9.593455 BFGS: 762 17:58:58 -245.131780 9.538817 BFGS: 763 17:58:59 -245.389337 9.475842 BFGS: 764 17:59:00 -245.653510 9.404932 BFGS: 765 17:59:00 -245.899131 9.333878 BFGS: 766 17:59:01 -246.125030 9.264582 BFGS: 767 17:59:02 -246.334972 9.197076 BFGS: 768 17:59:03 -246.531792 9.131256 BFGS: 769 17:59:04 -246.717676 9.066945 BFGS: 770 17:59:05 -246.894351 9.003925 BFGS: 771 17:59:05 -247.063197 8.941957 BFGS: 772 17:59:06 -247.225334 8.880797 BFGS: 773 17:59:07 -247.381677 8.820202 BFGS: 774 17:59:08 -247.532984 8.759934 BFGS: 775 17:59:08 -247.679880 8.699762 BFGS: 776 17:59:09 -247.822894 8.639463 BFGS: 777 17:59:10 -247.962469 8.578818 BFGS: 778 17:59:10 -248.098987 8.517611 BFGS: 779 17:59:11 -248.232777 8.455630 BFGS: 780 17:59:11 -248.364127 8.392656 BFGS: 781 17:59:12 -248.493297 8.328467 BFGS: 782 17:59:13 -248.620521 8.262829 BFGS: 783 17:59:13 -248.746016 8.195497 BFGS: 784 17:59:14 -248.869989 8.126205 BFGS: 785 17:59:15 -248.992637 8.054666 BFGS: 786 17:59:15 -249.114149 7.980566 BFGS: 787 17:59:16 -249.234719 7.903555 BFGS: 788 17:59:16 -249.354541 7.823245 BFGS: 789 17:59:17 -249.473811 7.739201 BFGS: 790 17:59:18 -249.592735 7.650929 BFGS: 791 17:59:18 -249.711525 7.557873 BFGS: 792 17:59:19 -249.829915 7.529365 BFGS: 793 17:59:20 -249.947526 7.449880 BFGS: 794 17:59:21 -250.065228 7.359915 BFGS: 795 17:59:22 -250.183325 7.262702 BFGS: 796 17:59:23 -250.302087 7.158678 BFGS: 797 17:59:24 -250.421790 7.047647 BFGS: 798 17:59:24 -250.542718 6.929158 BFGS: 799 17:59:26 -250.665173 6.802614 BFGS: 800 17:59:27 -250.789475 6.667322 BFGS: 801 17:59:28 -250.915961 6.522524 BFGS: 802 17:59:29 -251.044982 6.367427 BFGS: 803 17:59:30 -251.176902 6.201247 BFGS: 804 17:59:31 -251.312090 6.023255 BFGS: 805 17:59:32 -251.450908 5.832864 BFGS: 806 17:59:33 -251.593704 5.629717 BFGS: 807 17:59:34 -251.740797 5.413817 BFGS: 808 17:59:34 -251.892470 5.185675 BFGS: 809 17:59:35 -252.048960 4.946469 BFGS: 810 17:59:35 -252.206271 4.704693 BFGS: 811 17:59:36 -252.359181 4.471383 BFGS: 812 17:59:37 -252.508061 4.249031 BFGS: 813 17:59:37 -252.653193 4.040161 BFGS: 814 17:59:38 -252.794798 3.847270 BFGS: 815 17:59:39 -252.933060 3.672796 BFGS: 816 17:59:39 -253.068155 3.519109 BFGS: 817 17:59:40 -253.200273 3.388569 BFGS: 818 17:59:41 -253.329655 3.283652 BFGS: 819 17:59:42 -253.456624 3.207174 BFGS: 820 17:59:43 -253.581639 3.162556 BFGS: 821 17:59:44 -253.705367 3.153893 BFGS: 822 17:59:45 -253.828733 3.184765 BFGS: 823 17:59:46 -253.952639 3.252071 BFGS: 824 17:59:46 -254.076632 3.330030 BFGS: 825 17:59:47 -254.197583 3.357091 BFGS: 826 17:59:49 -254.307091 3.249370 BFGS: 827 17:59:49 -254.395542 2.995747 BFGS: 828 17:59:50 -254.465025 2.734852 BFGS: 829 17:59:51 -254.528366 2.849593 BFGS: 830 17:59:53 -254.593571 2.963175 BFGS: 831 17:59:54 -254.662419 3.072506 BFGS: 832 17:59:55 -254.734609 3.175376 BFGS: 833 17:59:56 -254.809452 3.270450 BFGS: 834 17:59:57 -254.886275 3.357027 BFGS: 835 17:59:59 -254.964501 3.434838 BFGS: 836 18:00:00 -255.043657 3.503914 BFGS: 837 18:00:01 -255.123357 3.564486 BFGS: 838 18:00:02 -255.203297 3.616922 BFGS: 839 18:00:03 -255.283236 3.661675 BFGS: 840 18:00:04 -255.362992 3.699250 BFGS: 841 18:00:04 -255.442425 3.730173 BFGS: 842 18:00:06 -255.521435 3.754975 BFGS: 843 18:00:07 -255.599947 3.774171 BFGS: 844 18:00:08 -255.677911 3.788255 BFGS: 845 18:00:08 -255.755293 3.797693 BFGS: 846 18:00:09 -255.832072 3.802916 BFGS: 847 18:00:10 -255.908242 3.804325 BFGS: 848 18:00:11 -255.983809 3.802285 BFGS: 849 18:00:13 -256.058802 3.797132 BFGS: 850 18:00:14 -256.133071 3.789199 BFGS: 851 18:00:15 -256.206741 3.778750 BFGS: 852 18:00:16 -256.279935 3.766048 BFGS: 853 18:00:17 -256.352763 3.751357 BFGS: 854 18:00:18 -256.425320 3.734947 BFGS: 855 18:00:19 -256.497689 3.717091 BFGS: 856 18:00:20 -256.569937 3.698063 BFGS: 857 18:00:20 -256.642124 3.678137 BFGS: 858 18:00:22 -256.714297 3.657583 BFGS: 859 18:00:23 -256.786495 3.636667 BFGS: 860 18:00:24 -256.858751 3.615643 BFGS: 861 18:00:25 -256.931089 3.594754 BFGS: 862 18:00:25 -257.003531 3.574229 BFGS: 863 18:00:26 -257.076092 3.554274 BFGS: 864 18:00:27 -257.148782 3.535080 BFGS: 865 18:00:27 -257.221612 3.516812 BFGS: 866 18:00:28 -257.294587 3.499611 BFGS: 867 18:00:29 -257.367710 3.483597 BFGS: 868 18:00:30 -257.440984 3.468862 BFGS: 869 18:00:31 -257.514411 3.455475 BFGS: 870 18:00:31 -257.587988 3.443484 BFGS: 871 18:00:32 -257.661717 3.432914 BFGS: 872 18:00:33 -257.735596 3.423771 BFGS: 873 18:00:34 -257.809624 3.416043 BFGS: 874 18:00:35 -257.883800 3.409704 BFGS: 875 18:00:36 -257.958122 3.404716 BFGS: 876 18:00:36 -258.032590 3.401030 BFGS: 877 18:00:37 -258.107204 3.398587 BFGS: 878 18:00:38 -258.181963 3.397327 BFGS: 879 18:00:39 -258.256868 3.397181 BFGS: 880 18:00:40 -258.331921 3.398081 BFGS: 881 18:00:40 -258.407122 3.399956 BFGS: 882 18:00:41 -258.482474 3.402736 BFGS: 883 18:00:42 -258.557980 3.406353 BFGS: 884 18:00:43 -258.633643 3.410740 BFGS: 885 18:00:44 -258.709466 3.415834 BFGS: 886 18:00:45 -258.785452 3.421573 BFGS: 887 18:00:45 -258.861607 3.427900 BFGS: 888 18:00:46 -258.937934 3.434760 BFGS: 889 18:00:47 -259.014438 3.442103 BFGS: 890 18:00:48 -259.091124 3.449882 BFGS: 891 18:00:49 -259.167996 3.458054 BFGS: 892 18:00:49 -259.245059 3.466578 BFGS: 893 18:00:50 -259.322318 3.475418 BFGS: 894 18:00:51 -259.399777 3.484538 BFGS: 895 18:00:52 -259.477442 3.493909 BFGS: 896 18:00:53 -259.555315 3.503502 BFGS: 897 18:00:54 -259.633402 3.513290 BFGS: 898 18:00:55 -259.713221 3.593544 BFGS: 899 18:00:56 -259.809044 3.608380 BFGS: 900 18:00:57 -259.905279 3.624011 BFGS: 901 18:00:57 -260.002087 3.640046 BFGS: 902 18:00:58 -260.099544 3.656416 BFGS: 903 18:00:59 -260.197709 3.673094 BFGS: 904 18:01:00 -260.296632 3.690066 BFGS: 905 18:01:01 -260.396362 3.707324 BFGS: 906 18:01:02 -260.496946 3.724864 BFGS: 907 18:01:03 -260.598430 3.742683 BFGS: 908 18:01:04 -260.700859 3.760779 BFGS: 909 18:01:05 -260.804118 3.755235 BFGS: 910 18:01:06 -260.902939 3.752631 BFGS: 911 18:01:06 -260.999718 3.760610 BFGS: 912 18:01:07 -261.095620 3.770237 BFGS: 913 18:01:08 -261.190916 3.780478 BFGS: 914 18:01:09 -261.285780 3.790977 BFGS: 915 18:01:10 -261.380193 3.801547 BFGS: 916 18:01:11 -261.474176 3.812084 BFGS: 917 18:01:13 -261.567741 3.822523 BFGS: 918 18:01:13 -261.660888 3.832817 BFGS: 919 18:01:15 -261.753608 3.842932 BFGS: 920 18:01:16 -261.845882 3.852840 BFGS: 921 18:01:17 -261.937679 3.862518 BFGS: 922 18:01:17 -262.028955 3.871944 BFGS: 923 18:01:18 -262.119633 3.881096 BFGS: 924 18:01:19 -262.209558 3.889942 BFGS: 925 18:01:19 -262.298092 3.898384 BFGS: 926 18:01:20 -262.375483 3.904987 BFGS: 927 18:01:21 -262.452224 3.911358 BFGS: 928 18:01:22 -262.528474 3.917523 BFGS: 929 18:01:22 -262.604220 3.923481 BFGS: 930 18:01:23 -262.679457 3.929234 BFGS: 931 18:01:24 -262.754178 3.934785 BFGS: 932 18:01:25 -262.828378 3.940136 BFGS: 933 18:01:25 -262.902055 3.945289 BFGS: 934 18:01:26 -262.975202 3.950248 BFGS: 935 18:01:27 -263.047810 3.955013 BFGS: 936 18:01:27 -263.119834 3.959582 BFGS: 937 18:01:27 -263.183233 3.962705 BFGS: 938 18:01:28 -263.243264 3.965341 BFGS: 939 18:01:28 -263.357285 3.973837 BFGS: 940 18:01:29 -263.438083 3.977992 BFGS: 941 18:01:29 -263.517483 3.981838 BFGS: 942 18:01:30 -263.596380 3.985474 BFGS: 943 18:01:30 -263.674926 3.988918 BFGS: 944 18:01:31 -263.753181 3.992178 BFGS: 945 18:01:31 -263.831184 3.995261 BFGS: 946 18:01:32 -263.908953 3.998170 BFGS: 947 18:01:32 -263.986501 4.000911 BFGS: 948 18:01:33 -264.063835 4.003485 BFGS: 949 18:01:33 -264.140963 4.005897 BFGS: 950 18:01:34 -264.217886 4.008150 BFGS: 951 18:01:34 -264.294608 4.010246 BFGS: 952 18:01:35 -264.371130 4.012189 BFGS: 953 18:01:35 -264.447453 4.013981 BFGS: 954 18:01:36 -264.523577 4.015626 BFGS: 955 18:01:36 -264.599501 4.017125 BFGS: 956 18:01:37 -264.675225 4.018483 BFGS: 957 18:01:37 -264.750749 4.019701 BFGS: 958 18:01:37 -264.826072 4.020783 BFGS: 959 18:01:38 -264.901192 4.021730 BFGS: 960 18:01:38 -264.976110 4.022547 BFGS: 961 18:01:39 -265.050824 4.023236 BFGS: 962 18:01:39 -265.125332 4.023799 BFGS: 963 18:01:40 -265.199634 4.024239 BFGS: 964 18:01:40 -265.273729 4.024559 BFGS: 965 18:01:41 -265.347615 4.024763 BFGS: 966 18:01:41 -265.421292 4.024852 BFGS: 967 18:01:42 -265.494759 4.024829 BFGS: 968 18:01:42 -265.568014 4.024697 BFGS: 969 18:01:43 -265.641056 4.024460 BFGS: 970 18:01:43 -265.713885 4.024119 BFGS: 971 18:01:44 -265.786499 4.023677 BFGS: 972 18:01:44 -265.858898 4.023138 BFGS: 973 18:01:45 -265.931081 4.022503 BFGS: 974 18:01:45 -266.003047 4.021776 BFGS: 975 18:01:46 -266.074795 4.020960 BFGS: 976 18:01:46 -266.146325 4.020056 BFGS: 977 18:01:46 -266.217636 4.019067 BFGS: 978 18:01:47 -266.288728 4.017997 BFGS: 979 18:01:47 -266.359600 4.016848 BFGS: 980 18:01:48 -266.430251 4.015622 BFGS: 981 18:01:48 -266.500681 4.014322 BFGS: 982 18:01:49 -266.570890 4.012951 BFGS: 983 18:01:49 -266.640878 4.011510 BFGS: 984 18:01:50 -266.710644 4.010003 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3.957204 BFGS: 1010 18:02:03 -268.446858 3.954716 BFGS: 1011 18:02:04 -268.510686 3.952214 BFGS: 1012 18:02:05 -268.574300 3.949700 BFGS: 1013 18:02:06 -268.637702 3.947174 BFGS: 1014 18:02:07 -268.700892 3.944639 BFGS: 1015 18:02:08 -268.763871 3.942095 BFGS: 1016 18:02:08 -268.826639 3.939544 BFGS: 1017 18:02:09 -268.889198 3.936986 BFGS: 1018 18:02:10 -268.951548 3.934423 BFGS: 1019 18:02:11 -269.013690 3.931857 BFGS: 1020 18:02:12 -269.075625 3.929288 BFGS: 1021 18:02:13 -269.137354 3.926716 BFGS: 1022 18:02:14 -269.198878 3.924144 BFGS: 1023 18:02:15 -269.260198 3.921573 BFGS: 1024 18:02:15 -269.321314 3.919002 BFGS: 1025 18:02:16 -269.382228 3.916433 BFGS: 1026 18:02:17 -269.442941 3.913867 BFGS: 1027 18:02:17 -269.503454 3.911304 BFGS: 1028 18:02:18 -269.563767 3.908746 BFGS: 1029 18:02:19 -269.623882 3.906194 BFGS: 1030 18:02:20 -269.683800 3.903647 BFGS: 1031 18:02:21 -269.743522 3.901106 BFGS: 1032 18:02:22 -269.803049 3.898573 BFGS: 1033 18:02:23 -269.862382 3.896048 BFGS: 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2421 18:19:22 -312.984746 0.200733 BFGS: 2422 18:19:23 -312.987801 0.195398 BFGS: 2423 18:19:24 -312.990770 0.190056 BFGS: 2424 18:19:24 -312.993653 0.184705 BFGS: 2425 18:19:25 -312.996450 0.179347 BFGS: 2426 18:19:26 -312.999162 0.173980 BFGS: 2427 18:19:27 -313.001787 0.168605 BFGS: 2428 18:19:29 -313.004326 0.163222 BFGS: 2429 18:19:30 -313.006779 0.157829 BFGS: 2430 18:19:31 -313.009145 0.152427 BFGS: 2431 18:19:32 -313.011424 0.147016 BFGS: 2432 18:19:33 -313.013617 0.141595 BFGS: 2433 18:19:34 -313.015722 0.136164 BFGS: 2434 18:19:35 -313.017740 0.130723 BFGS: 2435 18:19:37 -313.019671 0.125270 BFGS: 2436 18:19:39 -313.021514 0.119806 BFGS: 2437 18:19:40 -313.023269 0.114329 BFGS: 2438 18:19:41 -313.024936 0.108840 BFGS: 2439 18:19:42 -313.026516 0.103337 BFGS: 2440 18:19:42 -313.028006 0.097820 BFGS: 2441 18:19:44 -313.029409 0.092287 BFGS: 2442 18:19:45 -313.030722 0.086737 BFGS: 2443 18:19:46 -313.031947 0.081167 BFGS: 2444 18:19:47 -313.033082 0.075575 BFGS: 2445 18:19:48 -313.034127 0.069956 BFGS: 2446 18:19:50 -313.035083 0.064301 BFGS: 2447 18:19:51 -313.035948 0.058593 BFGS: 2448 18:19:51 -313.037049 0.130328 BFGS: 2449 18:19:52 -313.039027 0.106709 BFGS: 2450 18:19:53 -313.041652 0.087311 BFGS: 2451 18:19:53 -313.044188 0.076147 BFGS: 2452 18:19:54 -313.046209 0.065736 BFGS: 2453 18:19:54 -313.047862 0.056369 BFGS: 2454 18:19:55 -313.049247 0.072125 BFGS: 2455 18:19:55 -313.050440 0.084211 BFGS: 2456 18:19:56 -313.051492 0.092291 BFGS: 2457 18:19:56 -313.052432 0.097052 BFGS: 2458 18:19:57 -313.053279 0.099018 BFGS: 2459 18:19:57 -313.054043 0.098586 BFGS: 2460 18:19:57 -313.054732 0.096055 BFGS: 2461 18:19:58 -313.055350 0.091653 BFGS: 2462 18:19:58 -313.055897 0.085547 BFGS: 2463 18:19:59 -313.056374 0.077854 BFGS: 2464 18:19:59 -313.056781 0.068635 BFGS: 2465 18:20:00 -313.057117 0.057893 BFGS: 2466 18:20:00 -313.057382 0.045531 BFGS: 2467 18:20:01 -313.057578 0.031248 BFGS: 2468 18:20:02 -313.057712 0.014056 BFGS: 2469 18:20:03 -313.057766 0.007934 BFGS: 2470 18:20:04 -313.057835 0.002242 BFGS: 2471 18:20:05 -313.057885 0.001763 BFGS: 2472 18:20:06 -313.057893 0.001903 BFGS: 2473 18:20:08 -313.057891 0.001840 BFGS: 2474 18:20:09 -313.057891 0.001821 BFGS: 2475 18:20:09 -313.057889 0.001761 BFGS: 2476 18:20:11 -313.057889 0.001726 BFGS: 2477 18:20:12 -313.057886 0.001630 BFGS: 2478 18:20:12 -313.057883 0.001499 BFGS: 2479 18:20:14 -313.057877 0.001713 BFGS: 2480 18:20:15 -313.057867 0.002734 BFGS: 2481 18:20:16 -313.057852 0.004246 BFGS: 2482 18:20:17 -313.057830 0.006102 BFGS: 2483 18:20:19 -313.057806 0.007357 BFGS: 2484 18:20:20 -313.057798 0.006121 BFGS: 2485 18:20:21 -313.057817 0.002643 BFGS: 2486 18:20:22 -313.057837 0.000402 BFGS: 2487 18:20:23 -313.057842 0.000009 BFGS: 2488 18:20:24 -313.057843 0.000005 BFGS: 2489 18:20:25 -313.057843 0.000000 BFGS: 2490 18:20:26 -313.057843 0.000000 BFGS: 2491 18:20:27 -313.057843 0.000000 Minimization converged after 2491 steps. Maximum force component: 3.274167380955436e-09 eV/Angstrom Maximum stress component: 9.076140916367013e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.10099593e-01 9.24521958e-33 0.00000000e+00] [6.89900407e-01 9.24448482e-33 0.00000000e+00] [9.39900407e-01 2.50000000e-01 2.50000000e-01] [5.60099593e-01 2.50000000e-01 2.50000000e-01] [3.10099593e-01 5.00000000e-01 5.00000000e-01] [6.89900407e-01 5.00000000e-01 5.00000000e-01] [9.39900407e-01 7.50000000e-01 7.50000000e-01] [5.60099593e-01 7.50000000e-01 7.50000000e-01] [8.10099593e-01 9.24357004e-33 5.00000000e-01] [1.89900407e-01 9.24400732e-33 5.00000000e-01] [4.39900407e-01 2.50000000e-01 7.50000000e-01] [6.00995926e-02 2.50000000e-01 7.50000000e-01] [8.10099593e-01 5.00000000e-01 0.00000000e+00] [1.89900407e-01 5.00000000e-01 0.00000000e+00] [4.39900407e-01 7.50000000e-01 2.50000000e-01] [6.00995926e-02 7.50000000e-01 2.50000000e-01] [0.00000000e+00 1.85957491e-01 0.00000000e+00] [0.00000000e+00 8.14042509e-01 0.00000000e+00] [2.50000000e-01 6.40425091e-02 2.50000000e-01] [2.50000000e-01 4.35957491e-01 2.50000000e-01] [0.00000000e+00 6.85957491e-01 5.00000000e-01] [0.00000000e+00 3.14042509e-01 5.00000000e-01] [2.50000000e-01 5.64042509e-01 7.50000000e-01] [2.50000000e-01 9.35957491e-01 7.50000000e-01] [5.00000000e-01 1.85957491e-01 5.00000000e-01] [5.00000000e-01 8.14042509e-01 5.00000000e-01] [7.50000000e-01 6.40425091e-02 7.50000000e-01] [7.50000000e-01 4.35957491e-01 7.50000000e-01] [5.00000000e-01 6.85957491e-01 0.00000000e+00] [5.00000000e-01 3.14042509e-01 0.00000000e+00] [7.50000000e-01 5.64042509e-01 2.50000000e-01] [7.50000000e-01 9.35957491e-01 2.50000000e-01]] cellpar = Cell([9.213395234171125, 15.038388811934942, 4.708469440191653]) forces = [[ 3.72126070e-27 0.00000000e+00 -3.80347132e-27] [ 4.41899708e-27 2.27773383e-27 -1.18858479e-27] [ 1.86063035e-27 -4.55546765e-27 1.90173566e-27] [ 1.55827792e-26 8.54150185e-27 -2.37716958e-28] [ 9.30315175e-27 -3.03697843e-27 5.70520699e-27] [ 1.86063035e-27 3.03697843e-27 3.80347132e-27] [-1.86063035e-27 1.51848922e-26 -5.70520699e-27] [-1.02334669e-26 -1.89811152e-27 6.06178242e-27] [-7.44252140e-27 0.00000000e+00 6.65607482e-27] [ 1.86063035e-27 -4.55546765e-27 2.13945262e-27] [ 1.86063035e-27 9.11093530e-27 -2.61488654e-27] [ 1.86063035e-27 3.79622304e-27 3.80347132e-27] [-1.86063035e-27 -6.07395687e-27 -7.13150873e-28] [-1.02334669e-26 -7.59244609e-28 4.75433915e-28] [-7.44252140e-27 -1.82218706e-26 -2.85260349e-27] [ 0.00000000e+00 8.73131300e-27 2.85260349e-27] [-2.09343881e-09 -5.19014869e-30 -1.11429824e-29] [ 2.09343881e-09 2.81750929e-29 -7.42865493e-30] [ 2.09343881e-09 -2.96579925e-30 -5.57149120e-30] [-2.09343881e-09 -5.93159851e-30 2.78574560e-30] [-2.09343881e-09 -1.77947955e-29 -7.42865493e-30] [ 2.09343881e-09 5.93159851e-30 0.00000000e+00] [ 2.09343881e-09 -5.19014869e-30 4.64290933e-30] [-2.09343881e-09 7.41449813e-30 0.00000000e+00] [-2.09343881e-09 4.44869888e-30 7.42865493e-30] [ 2.09343881e-09 1.85362453e-29 -3.71432746e-30] [ 2.09343881e-09 -2.96579925e-30 -3.71432746e-30] [-2.09343881e-09 -4.44869888e-30 6.50007306e-30] [-2.09343881e-09 5.93159851e-30 -3.71432746e-30] [ 2.09343881e-09 -1.77947955e-29 0.00000000e+00] [ 2.09343881e-09 5.74623605e-30 6.50007306e-30] [-2.09343881e-09 -5.93159851e-30 0.00000000e+00] [ 3.72126070e-27 3.27416738e-09 -9.50867831e-28] [ 1.13382162e-27 -3.27416738e-09 8.91438592e-29] [ 0.00000000e+00 -3.27416738e-09 0.00000000e+00] [-2.79094552e-27 3.27416738e-09 -2.37716958e-27] [-2.32578794e-27 3.27416738e-09 -8.32009352e-28] [ 2.61651143e-27 -3.27416738e-09 -5.49720465e-28] [-1.86063035e-27 -3.27416738e-09 -4.75433915e-28] [ 0.00000000e+00 3.27416738e-09 -9.50867831e-28] [ 0.00000000e+00 3.27416738e-09 0.00000000e+00] [ 2.79094552e-27 -3.27416738e-09 4.27890524e-27] [-3.72126070e-27 -3.27416738e-09 1.90173566e-27] [-9.30315175e-28 3.27416738e-09 0.00000000e+00] [ 1.86063035e-27 3.27416738e-09 0.00000000e+00] [ 0.00000000e+00 -3.27416738e-09 -9.50867831e-28] [ 2.79094552e-27 -3.27416738e-09 -3.32803741e-27] [-2.79094552e-27 3.27416738e-09 4.75433915e-28]] stress = [-7.32525195e-11 -9.07614092e-11 -3.78976189e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.426031770645888 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0