element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF408_227_efgh_aeg Parameter names: ['a', 'x2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'y7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.0107', '0.82889069', '0.78273951', '0.87602924', '0.45066568', '0.7056959', '0.81751496', '0.62920578', '0.84263958'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.95389069 0.95389069 0.95389069] [0.24897076 0. 0. ] [0.57566568 0.57566568 0.8306959 ] [0.125 0.46763958 0.78236042] [0. 0. 0. ] [0.90773951 0.90773951 0.90773951] [0.44251496 0.44251496 0.75420578]] spacegroup = 227 cell = [[20.0107, 0, 0], [0, 20.0107, 0], [0, 0, 20.0107]] ========================================= Step Time Energy fmax BFGS: 0 14:46:53 -1438.488652 25.111507 BFGS: 1 14:53:20 -1462.438255 24.719812 BFGS: 2 14:57:09 -1481.503842 24.392073 BFGS: 3 15:00:41 -1500.621144 24.057257 BFGS: 4 15:03:09 -1519.946510 23.717421 BFGS: 5 15:04:17 -1531.988184 23.495360 BFGS: 6 15:06:02 -1542.325273 23.303811 BFGS: 7 15:07:17 -1554.321021 23.093968 BFGS: 8 15:08:57 -1566.227164 22.881416 BFGS: 9 15:10:55 -1577.758501 22.674498 BFGS: 10 15:13:41 -1588.016750 22.489125 BFGS: 11 15:16:16 -1597.543837 22.316301 BFGS: 12 15:18:52 -1606.938715 22.149181 BFGS: 13 15:21:04 -1616.418647 21.975592 BFGS: 14 15:22:59 -1625.592055 21.806021 BFGS: 15 15:24:31 -1634.610639 21.638463 BFGS: 16 15:25:05 -1643.844262 21.467502 BFGS: 17 15:25:30 -1655.799699 21.264447 BFGS: 18 15:25:35 -1667.383905 21.061289 BFGS: 19 15:25:44 -1679.036320 20.860363 BFGS: 20 15:25:59 -1692.074447 20.621187 BFGS: 21 15:26:17 -1705.170707 20.377541 BFGS: 22 15:26:36 -1718.898165 20.111842 BFGS: 23 15:26:55 -1734.077186 19.852300 BFGS: 24 15:26:59 -1749.324195 19.583422 BFGS: 25 15:27:08 -1764.515220 19.315131 BFGS: 26 15:27:21 -1779.544482 19.050117 BFGS: 27 15:27:30 -1794.101932 18.796704 BFGS: 28 15:27:39 -1807.581228 18.562011 BFGS: 29 15:27:57 -1819.449353 18.357359 BFGS: 30 15:28:08 -1833.599257 18.104765 BFGS: 31 15:28:24 -1846.607841 17.872586 BFGS: 32 15:28:35 -1858.844703 17.651821 BFGS: 33 15:28:50 -1870.361964 17.441286 BFGS: 34 15:29:09 -1881.163222 17.243206 BFGS: 35 15:29:15 -1891.276019 17.056065 BFGS: 36 15:29:19 -1900.732305 16.879421 BFGS: 37 15:29:25 -1909.576792 16.712624 BFGS: 38 15:29:33 -1917.863966 16.554861 BFGS: 39 15:29:39 -1925.655162 16.408889 BFGS: 40 15:29:46 -1933.005884 16.266604 BFGS: 41 15:29:53 -1939.985619 16.130325 BFGS: 42 15:30:03 -1946.656312 15.999247 BFGS: 43 15:30:09 -1953.069246 15.876206 BFGS: 44 15:30:23 -1959.274432 15.753078 BFGS: 45 15:30:33 -1965.303924 15.632910 BFGS: 46 15:30:38 -1971.195555 15.515146 BFGS: 47 15:30:43 -1976.977783 15.399300 BFGS: 48 15:30:48 -1982.674836 15.284964 BFGS: 49 15:30:54 -1988.307034 15.171789 BFGS: 50 15:31:10 -1993.891651 15.059477 BFGS: 51 15:31:21 -1999.443511 14.947766 BFGS: 52 15:31:28 -2004.975501 14.836428 BFGS: 53 15:31:37 -2010.498972 14.725258 BFGS: 54 15:31:43 -2016.024052 14.614069 BFGS: 55 15:31:55 -2021.559900 14.502690 BFGS: 56 15:32:00 -2027.114888 14.390964 BFGS: 57 15:32:06 -2032.696748 14.278740 BFGS: 58 15:32:09 -2038.312667 14.165877 BFGS: 59 15:32:13 -2043.969367 14.052241 BFGS: 60 15:32:19 -2049.673149 13.937702 BFGS: 61 15:32:32 -2055.429924 13.822137 BFGS: 62 15:32:37 -2061.245233 13.705427 BFGS: 63 15:32:41 -2067.124250 13.587460 BFGS: 64 15:32:58 -2073.071791 13.468129 BFGS: 65 15:33:04 -2079.092307 13.347330 BFGS: 66 15:33:19 -2085.189884 13.224968 BFGS: 67 15:33:25 -2091.368245 13.100951 BFGS: 68 15:33:34 -2097.630743 12.975197 BFGS: 69 15:33:53 -2103.980371 12.847625 BFGS: 70 15:34:05 -2110.419762 12.718164 BFGS: 71 15:34:08 -2116.951199 12.586748 BFGS: 72 15:34:16 -2123.576626 12.453318 BFGS: 73 15:34:23 -2130.297658 12.317819 BFGS: 74 15:34:40 -2137.115597 12.180203 BFGS: 75 15:34:59 -2144.031449 12.040428 BFGS: 76 15:35:07 -2151.045936 11.898458 BFGS: 77 15:35:16 -2158.159517 11.754259 BFGS: 78 15:35:28 -2165.372403 11.607806 BFGS: 79 15:35:32 -2172.684571 11.459076 BFGS: 80 15:35:35 -2180.095784 11.308051 BFGS: 81 15:35:40 -2187.605605 11.154718 BFGS: 82 15:35:44 -2195.213406 11.089213 BFGS: 83 15:36:02 -2202.918387 11.034066 BFGS: 84 15:36:07 -2210.719583 10.977876 BFGS: 85 15:36:14 -2218.615879 10.920650 BFGS: 86 15:36:22 -2226.606014 10.862397 BFGS: 87 15:36:30 -2234.688592 10.803128 BFGS: 88 15:36:37 -2242.862089 10.742857 BFGS: 89 15:36:41 -2251.124858 10.681603 BFGS: 90 15:36:51 -2259.475138 10.619386 BFGS: 91 15:37:11 -2267.911054 10.556232 BFGS: 92 15:37:20 -2276.430623 10.492171 BFGS: 93 15:37:28 -2285.031760 10.427239 BFGS: 94 15:37:31 -2293.712279 10.361474 BFGS: 95 15:37:37 -2302.469897 10.294924 BFGS: 96 15:37:42 -2311.302237 10.227640 BFGS: 97 15:37:51 -2320.211703 10.167579 BFGS: 98 15:37:58 -2329.167187 10.099657 BFGS: 99 15:38:12 -2338.193674 10.030263 BFGS: 100 15:38:31 -2347.288275 9.960462 BFGS: 101 15:38:41 -2356.446968 9.890373 BFGS: 102 15:38:45 -2365.666053 9.820069 BFGS: 103 15:38:48 -2374.942073 9.749634 BFGS: 104 15:38:50 -2384.271703 9.679168 BFGS: 105 15:38:55 -2393.651690 9.608780 BFGS: 106 15:38:59 -2403.081236 9.538593 BFGS: 107 15:39:01 -2412.557486 9.471636 BFGS: 108 15:39:08 -2422.069720 9.402882 BFGS: 109 15:39:13 -2431.625119 9.339910 BFGS: 110 15:39:23 -2441.210881 9.273075 BFGS: 111 15:39:41 -2450.825222 9.206657 BFGS: 112 15:39:45 -2460.466156 9.141221 BFGS: 113 15:40:02 -2470.131055 9.077029 BFGS: 114 15:40:06 -2479.817169 9.014297 BFGS: 115 15:40:10 -2489.521709 8.953231 BFGS: 116 15:40:14 -2499.247228 8.899373 BFGS: 117 15:40:23 -2508.977652 8.843529 BFGS: 118 15:40:34 -2518.718222 8.788999 BFGS: 119 15:40:35 -2528.466817 8.736762 BFGS: 120 15:40:46 -2538.223355 8.687191 BFGS: 121 15:40:51 -2547.980163 8.642573 BFGS: 122 15:40:59 -2557.734087 8.599448 BFGS: 123 15:41:03 -2567.484862 8.559255 BFGS: 124 15:41:06 -2577.232474 8.522479 BFGS: 125 15:41:10 -2586.968036 8.491746 BFGS: 126 15:41:14 -2596.690409 8.463070 BFGS: 127 15:41:25 -2606.399264 8.437889 BFGS: 128 15:41:29 -2616.092223 8.416679 BFGS: 129 15:41:32 -2625.766308 8.399633 BFGS: 130 15:41:42 -2635.418258 8.386849 BFGS: 131 15:41:44 -2645.044550 8.378370 BFGS: 132 15:41:50 -2654.641345 8.374200 BFGS: 133 15:41:52 -2664.204876 8.374299 BFGS: 134 15:41:55 -2673.730330 8.378623 BFGS: 135 15:41:57 -2683.218324 8.387260 BFGS: 136 15:42:01 -2692.656338 8.399809 BFGS: 137 15:42:03 -2702.037298 8.415959 BFGS: 138 15:42:06 -2711.353720 8.435385 BFGS: 139 15:42:08 -2720.599420 8.457725 BFGS: 140 15:42:10 -2729.758534 8.483781 BFGS: 141 15:42:12 -2738.831530 8.511162 BFGS: 142 15:42:15 -2747.817542 8.540010 BFGS: 143 15:42:17 -2756.709680 8.572338 BFGS: 144 15:42:30 -2765.520135 8.604773 BFGS: 145 15:42:31 -2774.262593 8.638343 BFGS: 146 15:42:33 -2782.953814 8.673763 BFGS: 147 15:42:37 -2791.612278 8.711617 BFGS: 148 15:42:40 -2800.256060 8.752369 BFGS: 149 15:42:44 -2808.901224 8.796296 BFGS: 150 15:42:57 -2817.561299 8.843430 BFGS: 151 15:43:02 -2826.247475 8.893516 BFGS: 152 15:43:06 -2834.968895 8.945983 BFGS: 153 15:43:16 -2843.732786 8.999911 BFGS: 154 15:43:20 -2852.544620 9.053991 BFGS: 155 15:43:27 -2861.408539 9.106473 BFGS: 156 15:43:29 -2870.328076 9.155083 BFGS: 157 15:43:34 -2879.307098 9.196923 BFGS: 158 15:43:44 -2888.350779 9.228310 BFGS: 159 15:43:53 -2897.466427 9.244572 BFGS: 160 15:43:56 -2906.663974 9.239779 BFGS: 161 15:44:02 -2915.955873 9.206415 BFGS: 162 15:44:05 -2925.356134 9.134998 BFGS: 163 15:44:09 -2934.878198 9.013664 BFGS: 164 15:44:14 -2944.531509 8.827694 BFGS: 165 15:44:16 -2954.316793 8.558893 BFGS: 166 15:44:18 -2964.220089 8.184613 BFGS: 167 15:44:20 -2974.206341 7.675969 BFGS: 168 15:44:26 -2984.209001 6.994775 BFGS: 169 15:44:32 -2994.103505 6.087442 BFGS: 170 15:44:36 -3003.686149 5.668004 BFGS: 171 15:44:41 -3012.620835 5.564887 BFGS: 172 15:44:45 -3020.439612 5.376013 BFGS: 173 15:44:48 -3027.027769 5.064902 BFGS: 174 15:44:56 -3032.433520 4.775816 BFGS: 175 15:44:58 -3036.844783 4.358129 BFGS: 176 15:45:01 -3040.133616 4.526708 BFGS: 177 15:45:03 -3050.923963 4.635653 BFGS: 178 15:45:05 -3060.242833 4.489929 BFGS: 179 15:45:22 -3067.784703 4.244064 BFGS: 180 15:45:27 -3073.669004 4.207343 BFGS: 181 15:45:28 -3077.912563 4.808484 BFGS: 182 15:45:35 -3081.145455 4.836357 BFGS: 183 15:45:37 -3084.103554 4.011975 BFGS: 184 15:45:40 -3087.317420 3.524751 BFGS: 185 15:45:42 -3089.587070 3.650678 BFGS: 186 15:45:48 -3090.403053 3.737159 BFGS: 187 15:45:52 -3090.493388 3.745294 BFGS: 188 15:45:55 -3090.578210 3.747962 BFGS: 189 15:45:57 -3090.656111 3.747176 BFGS: 190 15:45:59 -3090.746842 3.745138 BFGS: 191 15:46:01 -3090.797239 3.746376 BFGS: 192 15:46:03 -3090.825666 3.750111 BFGS: 193 15:46:06 -3090.839779 3.753808 BFGS: 194 15:46:08 -3090.852382 3.758085 BFGS: 195 15:46:11 -3090.869159 3.761978 BFGS: 196 15:46:13 -3090.909231 3.766575 BFGS: 197 15:46:15 -3090.971721 3.765563 BFGS: 198 15:46:18 -3091.049781 3.753045 BFGS: 199 15:46:21 -3091.118652 3.732898 BFGS: 200 15:46:24 -3091.187456 3.711618 BFGS: 201 15:46:26 -3091.277307 3.691012 BFGS: 202 15:46:30 -3091.399675 3.674830 BFGS: 203 15:46:39 -3091.512820 3.672810 BFGS: 204 15:46:52 -3091.559386 3.683577 BFGS: 205 15:46:59 -3091.569758 3.691308 BFGS: 206 15:47:02 -3091.574361 3.696364 BFGS: 207 15:47:04 -3091.576335 3.699275 BFGS: 208 15:47:07 -3091.577180 3.701224 BFGS: 209 15:47:09 -3091.577536 3.702046 BFGS: 210 15:47:10 -3091.577793 3.703302 BFGS: 211 15:47:14 -3091.577876 3.703389 BFGS: 212 15:47:16 -3091.583538 3.704472 BFGS: 213 15:47:18 -3091.607582 3.705959 BFGS: 214 15:47:21 -3091.650338 3.705005 BFGS: 215 15:47:34 -3091.738830 3.698719 BFGS: 216 15:47:36 -3091.844976 3.687394 BFGS: 217 15:47:37 -3091.909597 3.677410 BFGS: 218 15:47:39 -3091.923206 3.673907 BFGS: 219 15:47:43 -3091.925271 3.673493 BFGS: 220 15:47:45 -3091.926094 3.673497 BFGS: 221 15:47:47 -3091.926397 3.673567 BFGS: 222 15:47:49 -3091.926462 3.673601 BFGS: 223 15:47:55 -3091.926890 3.673833 BFGS: 224 15:47:57 -3091.927474 3.674052 BFGS: 225 15:48:01 -3091.929551 3.674577 BFGS: 226 15:48:05 -3091.934444 3.675366 BFGS: 227 15:48:09 -3091.947797 3.676707 BFGS: 228 15:48:13 -3091.982213 3.678789 BFGS: 229 15:48:14 -3092.072863 3.681968 BFGS: 230 15:48:18 -3092.309638 3.686460 BFGS: 231 15:48:19 -3092.680091 3.688802 BFGS: 232 15:48:22 -3093.075420 3.688291 BFGS: 233 15:48:28 -3093.496157 3.685915 BFGS: 234 15:48:30 -3093.936210 3.682253 BFGS: 235 15:48:32 -3094.390760 3.677666 BFGS: 236 15:48:34 -3094.856420 3.672383 BFGS: 237 15:48:37 -3095.330801 3.666556 BFGS: 238 15:48:38 -3095.812174 3.660288 BFGS: 239 15:48:42 -3096.299244 3.653652 BFGS: 240 15:48:47 -3096.791019 3.646704 BFGS: 241 15:48:51 -3097.286714 3.639484 BFGS: 242 15:48:56 -3097.785696 3.632027 BFGS: 243 15:49:00 -3098.287442 3.624357 BFGS: 244 15:49:02 -3098.791510 3.616496 BFGS: 245 15:49:03 -3099.297525 3.608461 BFGS: 246 15:49:05 -3099.805158 3.600268 BFGS: 247 15:49:10 -3100.314121 3.591930 BFGS: 248 15:49:12 -3100.824159 3.583457 BFGS: 249 15:49:14 -3101.335042 3.574860 BFGS: 250 15:49:16 -3101.846564 3.566148 BFGS: 251 15:49:17 -3102.358537 3.557328 BFGS: 252 15:49:24 -3102.870789 3.548408 BFGS: 253 15:49:26 -3103.383166 3.539393 BFGS: 254 15:49:30 -3103.895523 3.530291 BFGS: 255 15:49:31 -3104.407730 3.521107 BFGS: 256 15:49:33 -3104.919666 3.511845 BFGS: 257 15:49:35 -3105.431220 3.502510 BFGS: 258 15:49:45 -3105.942290 3.493107 BFGS: 259 15:49:48 -3106.452781 3.483638 BFGS: 260 15:49:50 -3106.962609 3.474109 BFGS: 261 15:49:53 -3107.471692 3.464522 BFGS: 262 15:49:55 -3107.979958 3.454880 BFGS: 263 15:49:59 -3108.487340 3.445187 BFGS: 264 15:50:01 -3108.993775 3.435444 BFGS: 265 15:50:02 -3109.499206 3.425655 BFGS: 266 15:50:03 -3110.003581 3.415823 BFGS: 267 15:50:05 -3110.506851 3.405948 BFGS: 268 15:50:07 -3111.008973 3.396033 BFGS: 269 15:50:10 -3111.509905 3.386081 BFGS: 270 15:50:13 -3112.009610 3.376092 BFGS: 271 15:50:15 -3112.508053 3.366070 BFGS: 272 15:50:18 -3113.005203 3.356014 BFGS: 273 15:50:21 -3113.501030 3.345928 BFGS: 274 15:50:23 -3113.995508 3.335812 BFGS: 275 15:50:25 -3114.488613 3.325668 BFGS: 276 15:50:28 -3114.980320 3.315497 BFGS: 277 15:50:29 -3115.470610 3.305301 BFGS: 278 15:50:32 -3115.959464 3.295080 BFGS: 279 15:50:34 -3116.446864 3.284837 BFGS: 280 15:50:37 -3116.932794 3.274571 BFGS: 281 15:50:38 -3117.417238 3.264285 BFGS: 282 15:50:40 -3117.900185 3.253980 BFGS: 283 15:50:43 -3118.381620 3.243656 BFGS: 284 15:50:45 -3118.861534 3.233314 BFGS: 285 15:50:46 -3119.339915 3.222956 BFGS: 286 15:50:48 -3119.816753 3.212583 BFGS: 287 15:50:53 -3120.292042 3.202196 BFGS: 288 15:50:57 -3120.765771 3.191796 BFGS: 289 15:51:00 -3121.237935 3.181384 BFGS: 290 15:51:02 -3121.708527 3.170960 BFGS: 291 15:51:06 -3122.177542 3.160527 BFGS: 292 15:51:09 -3122.644973 3.150084 BFGS: 293 15:51:12 -3123.110817 3.139634 BFGS: 294 15:51:15 -3123.575070 3.129177 BFGS: 295 15:51:23 -3124.037727 3.118714 BFGS: 296 15:51:27 -3124.498787 3.108247 BFGS: 297 15:51:30 -3124.958247 3.097776 BFGS: 298 15:51:33 -3125.416104 3.087303 BFGS: 299 15:51:35 -3125.872357 3.076829 BFGS: 300 15:51:36 -3126.327005 3.066355 BFGS: 301 15:51:38 -3126.780048 3.055882 BFGS: 302 15:51:39 -3127.231484 3.045411 BFGS: 303 15:51:42 -3127.681315 3.034944 BFGS: 304 15:51:46 -3128.129540 3.024483 BFGS: 305 15:51:55 -3128.576161 3.014027 BFGS: 306 15:51:58 -3129.021178 3.003579 BFGS: 307 15:52:05 -3129.464594 2.993141 BFGS: 308 15:52:08 -3129.906411 2.982712 BFGS: 309 15:52:12 -3130.346631 2.972296 BFGS: 310 15:52:16 -3130.785256 2.961893 BFGS: 311 15:52:20 -3131.222291 2.951505 BFGS: 312 15:52:21 -3131.657739 2.941134 BFGS: 313 15:52:23 -3132.091603 2.930781 BFGS: 314 15:52:27 -3132.523888 2.920447 BFGS: 315 15:52:29 -3132.954600 2.910135 BFGS: 316 15:52:31 -3133.383742 2.899846 BFGS: 317 15:52:33 -3133.811320 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16:46:19 -3877.486227 8.195523 BFGS: 1380 16:46:21 -3878.695526 8.208723 BFGS: 1381 16:46:23 -3879.905265 8.221891 BFGS: 1382 16:46:25 -3881.115449 8.235027 BFGS: 1383 16:46:27 -3882.326079 8.248133 BFGS: 1384 16:46:30 -3883.537158 8.261208 BFGS: 1385 16:46:32 -3884.748688 8.274254 BFGS: 1386 16:46:33 -3885.960673 8.287271 BFGS: 1387 16:46:35 -3887.173114 8.300259 BFGS: 1388 16:46:38 -3888.386014 8.313221 BFGS: 1389 16:46:40 -3889.599376 8.326156 BFGS: 1390 16:46:43 -3890.813203 8.339065 BFGS: 1391 16:46:47 -3892.027496 8.351948 BFGS: 1392 16:46:50 -3893.242257 8.364807 BFGS: 1393 16:46:53 -3894.457491 8.377642 BFGS: 1394 16:46:55 -3895.673198 8.390454 BFGS: 1395 16:46:57 -3896.889382 8.403244 BFGS: 1396 16:46:59 -3898.107078 8.416012 BFGS: 1397 16:47:01 -3899.325582 8.426516 BFGS: 1398 16:47:04 -3900.542299 8.439036 BFGS: 1399 16:47:07 -3901.763603 8.450795 BFGS: 1400 16:47:09 -3902.994490 8.461946 BFGS: 1401 16:47:11 -3904.214279 8.474473 BFGS: 1402 16:47:13 -3905.435669 8.486144 BFGS: 1403 16:47:16 -3906.657593 8.498450 BFGS: 1404 16:47:19 -3907.880336 8.511439 BFGS: 1405 16:47:21 -3909.103441 8.523870 BFGS: 1406 16:47:22 -3910.327138 8.536371 BFGS: 1407 16:47:24 -3911.551335 8.548687 BFGS: 1408 16:47:29 -3912.776085 8.560967 BFGS: 1409 16:47:38 -3914.001372 8.573163 BFGS: 1410 16:47:42 -3915.227209 8.585315 BFGS: 1411 16:47:45 -3916.453594 8.597419 BFGS: 1412 16:47:47 -3917.680532 8.609490 BFGS: 1413 16:47:49 -3918.908024 8.621529 BFGS: 1414 16:47:51 -3920.136072 8.633544 BFGS: 1415 16:47:53 -3921.364678 8.645540 BFGS: 1416 16:47:58 -3922.593843 8.657519 BFGS: 1417 16:48:00 -3923.823569 8.669486 BFGS: 1418 16:48:02 -3925.053857 8.681444 BFGS: 1419 16:48:04 -3926.284708 8.693395 BFGS: 1420 16:48:06 -3927.516124 8.705341 BFGS: 1421 16:48:07 -3928.748106 8.717285 BFGS: 1422 16:48:11 -3929.980656 8.729229 BFGS: 1423 16:48:14 -3931.213773 8.741174 BFGS: 1424 16:48:18 -3932.447460 8.753121 BFGS: 1425 16:48:23 -3933.681718 8.765073 BFGS: 1426 16:48:26 -3934.916548 8.777030 BFGS: 1427 16:48:28 -3936.151951 8.788993 BFGS: 1428 16:48:31 -3937.387928 8.800964 BFGS: 1429 16:48:34 -3938.624480 8.812943 BFGS: 1430 16:48:35 -3939.861609 8.824931 BFGS: 1431 16:48:37 -3941.099315 8.836930 BFGS: 1432 16:48:39 -3942.337599 8.848940 BFGS: 1433 16:48:43 -3943.576464 8.860961 BFGS: 1434 16:48:46 -3944.815909 8.872995 BFGS: 1435 16:48:48 -3946.055936 8.885042 BFGS: 1436 16:48:49 -3947.296545 8.897102 BFGS: 1437 16:48:51 -3948.538039 8.909177 BFGS: 1438 16:48:59 -3949.779531 8.918934 BFGS: 1439 16:49:02 -3951.022679 8.932016 BFGS: 1440 16:49:04 -3952.265888 8.943253 BFGS: 1441 16:49:07 -3953.510081 8.955741 BFGS: 1442 16:49:09 -3954.754669 8.967472 BFGS: 1443 16:49:12 -3956.000015 8.979726 BFGS: 1444 16:49:14 -3957.245881 8.991653 BFGS: 1445 16:49:16 -3958.492419 9.003814 BFGS: 1446 16:49:21 -3959.739528 9.015834 BFGS: 1447 16:49:25 -3960.987276 9.027968 BFGS: 1448 16:49:29 -3962.235616 9.040045 BFGS: 1449 16:49:31 -3963.484580 9.052185 BFGS: 1450 16:49:35 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BFGS: 1498 16:52:52 -4025.482839 9.664108 BFGS: 1499 16:52:56 -4026.766176 9.677923 BFGS: 1500 16:53:02 -4028.049786 9.691073 BFGS: 1501 16:53:06 -4029.334335 9.704827 BFGS: 1502 16:53:13 -4030.619296 9.718164 BFGS: 1503 16:53:27 -4031.905089 9.731895 BFGS: 1504 16:53:31 -4033.191379 9.745368 BFGS: 1505 16:53:32 -4034.478436 9.759102 BFGS: 1506 16:53:38 -4035.766045 9.772677 BFGS: 1507 16:53:41 -4037.054379 9.786431 BFGS: 1508 16:53:47 -4038.343587 9.800088 BFGS: 1509 16:53:48 -4039.633830 9.813530 BFGS: 1510 16:53:49 -4040.925047 9.827244 BFGS: 1511 16:53:51 -4042.216590 9.840542 BFGS: 1512 16:53:54 -4043.509178 9.854478 BFGS: 1513 16:53:56 -4044.802081 9.867844 BFGS: 1514 16:54:05 -4046.095998 9.881861 BFGS: 1515 16:54:08 -4047.390270 9.895332 BFGS: 1516 16:54:12 -4048.685508 9.909385 BFGS: 1517 16:54:16 -4049.981144 9.922955 BFGS: 1518 16:54:18 -4051.277706 9.937034 BFGS: 1519 16:54:21 -4052.574702 9.950689 BFGS: 1520 16:54:31 -4053.872593 9.964793 BFGS: 1521 16:54:37 -4055.170947 9.978522 BFGS: 1522 16:54:47 -4056.470172 9.992652 BFGS: 1523 16:54:50 -4057.769882 10.006445 BFGS: 1524 16:54:58 -4059.070448 10.020605 BFGS: 1525 16:55:04 -4060.371515 10.034455 BFGS: 1526 16:55:08 -4061.673426 10.048648 BFGS: 1527 16:55:11 -4062.975850 10.062547 BFGS: 1528 16:55:14 -4064.279113 10.076775 BFGS: 1529 16:55:17 -4065.582896 10.090720 BFGS: 1530 16:55:20 -4066.887515 10.104984 BFGS: 1531 16:55:23 -4068.192660 10.118969 BFGS: 1532 16:55:33 -4069.498642 10.133272 BFGS: 1533 16:55:35 -4070.805150 10.147293 BFGS: 1534 16:55:37 -4072.112500 10.161636 BFGS: 1535 16:55:39 -4073.420374 10.175687 BFGS: 1536 16:55:50 -4074.729098 10.190074 BFGS: 1537 16:56:04 -4076.038340 10.204150 BFGS: 1538 16:56:06 -4077.348446 10.218582 BFGS: 1539 16:56:10 -4078.659059 10.232676 BFGS: 1540 16:56:12 -4079.970554 10.247159 BFGS: 1541 16:56:15 -4081.282539 10.261263 BFGS: 1542 16:56:18 -4082.595806 10.270306 BFGS: 1543 16:56:29 -4083.910564 10.285422 BFGS: 1544 16:56:31 -4085.225682 10.299917 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-4762.699388 12.341842 BFGS: 1983 17:26:44 -4764.506511 12.339891 BFGS: 1984 17:26:49 -4766.314938 12.338086 BFGS: 1985 17:26:51 -4768.124455 12.336183 BFGS: 1986 17:27:07 -4769.935198 12.334327 BFGS: 1987 17:27:09 -4771.747501 12.327337 BFGS: 1988 17:27:16 -4773.561524 12.324491 BFGS: 1989 17:27:17 -4775.377384 12.323079 BFGS: 1990 17:27:20 -4777.194105 12.321016 BFGS: 1991 17:27:22 -4779.012169 12.319170 BFGS: 1992 17:27:26 -4780.831305 12.317175 BFGS: 1993 17:27:28 -4782.651667 12.315236 BFGS: 1994 17:27:29 -4784.473159 12.313246 BFGS: 1995 17:27:30 -4786.295838 12.311274 BFGS: 1996 17:27:34 -4788.119862 12.309280 BFGS: 1997 17:27:36 -4789.946171 12.309510 BFGS: 1998 17:27:38 -4791.771837 12.307030 BFGS: 1999 17:27:39 -4793.599868 12.305865 BFGS: 2000 17:27:41 -4795.428259 12.303648 BFGS: 2001 17:27:46 -4797.258362 12.302017 BFGS: 2002 17:27:49 -4799.089241 12.299905 BFGS: 2003 17:27:51 -4800.921539 12.298074 BFGS: 2004 17:27:52 -4802.754807 12.296011 BFGS: 2005 17:27:56 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-4847.175497 12.308499 BFGS: 2029 17:29:18 -4849.042368 12.305643 BFGS: 2030 17:29:20 -4850.909936 12.302246 BFGS: 2031 17:29:21 -4852.779301 12.299942 BFGS: 2032 17:29:23 -4854.650067 12.297124 BFGS: 2033 17:29:24 -4856.523695 12.296125 BFGS: 2034 17:29:26 -4858.397345 12.292966 BFGS: 2035 17:29:28 -4860.272577 12.291325 BFGS: 2036 17:29:30 -4862.148439 12.288687 BFGS: 2037 17:29:32 -4864.025663 12.286811 BFGS: 2038 17:29:34 -4865.903722 12.284352 BFGS: 2039 17:29:36 -4867.783024 12.282309 BFGS: 2040 17:29:38 -4869.663267 12.279926 BFGS: 2041 17:29:40 -4871.544681 12.277775 BFGS: 2042 17:29:44 -4873.427092 12.275427 BFGS: 2043 17:30:03 -4875.310631 12.273209 BFGS: 2044 17:30:09 -4877.195196 12.270878 BFGS: 2045 17:30:10 -4879.080861 12.268618 BFGS: 2046 17:30:12 -4880.967568 12.266294 BFGS: 2047 17:30:14 -4882.855356 12.264009 BFGS: 2048 17:30:16 -4884.744192 12.261686 BFGS: 2049 17:30:18 -4886.634097 12.259383 BFGS: 2050 17:30:20 -4888.525050 12.257059 BFGS: 2051 17:30:25 -4890.417063 12.254744 BFGS: 2052 17:30:29 -4892.310123 12.252417 BFGS: 2053 17:30:40 -4894.204235 12.250093 BFGS: 2054 17:30:52 -4896.099391 12.247760 BFGS: 2055 17:30:54 -4897.995592 12.245429 BFGS: 2056 17:30:55 -4899.892832 12.243091 BFGS: 2057 17:30:59 -4901.791111 12.240753 BFGS: 2058 17:31:07 -4903.690424 12.238410 BFGS: 2059 17:31:08 -4905.590771 12.236065 BFGS: 2060 17:31:11 -4907.492146 12.233716 BFGS: 2061 17:31:12 -4909.394548 12.231365 BFGS: 2062 17:31:15 -4911.297974 12.229011 BFGS: 2063 17:31:17 -4913.202421 12.226654 BFGS: 2064 17:31:19 -4915.107886 12.224293 BFGS: 2065 17:31:23 -4917.014365 12.221930 BFGS: 2066 17:31:28 -4918.922091 12.219564 BFGS: 2067 17:31:31 -4920.832406 12.218972 BFGS: 2068 17:31:34 -4922.741630 12.213862 BFGS: 2069 17:31:36 -4924.655543 12.216954 BFGS: 2070 17:31:38 -4926.571529 12.225978 BFGS: 2071 17:31:39 -4928.484117 12.220450 BFGS: 2072 17:31:41 -4930.399175 12.220289 BFGS: 2073 17:31:47 -4932.313949 12.215433 BFGS: 2074 17:31:48 -4934.231639 12.217547 BFGS: 2075 17:31:50 -4936.150868 12.238168 BFGS: 2076 17:31:51 -4938.069723 12.232411 BFGS: 2077 17:31:53 -4939.989320 12.232125 BFGS: 2078 17:31:56 -4941.910076 12.227829 BFGS: 2079 17:32:05 -4943.832150 12.231102 BFGS: 2080 17:32:10 -4945.755818 12.226434 BFGS: 2081 17:32:12 -4947.680691 12.223908 BFGS: 2082 17:32:15 -4949.606486 12.220568 BFGS: 2083 17:32:18 -4951.533215 12.218604 BFGS: 2084 17:32:20 -4953.460946 12.215127 BFGS: 2085 17:32:23 -4955.389577 12.213937 BFGS: 2086 17:32:24 -4957.319259 12.209298 BFGS: 2087 17:32:26 -4959.249663 12.212303 BFGS: 2088 17:32:28 -4961.179270 12.221430 BFGS: 2089 17:32:29 -4963.112274 12.216185 BFGS: 2090 17:32:37 -4965.045359 12.215300 BFGS: 2091 17:32:38 -4966.979891 12.211816 BFGS: 2092 17:32:41 -4968.914997 12.210156 BFGS: 2093 17:32:42 -4970.851295 12.207133 BFGS: 2094 17:32:43 -4972.788308 12.205167 BFGS: 2095 17:32:45 -4974.726403 12.202361 BFGS: 2096 17:32:50 -4976.665280 12.200226 BFGS: 2097 17:32:57 -4978.605172 12.197545 BFGS: 2098 17:33:02 -4980.545884 12.195305 BFGS: 2099 17:33:05 -4982.487568 12.192702 BFGS: 2100 17:33:06 -4984.430093 12.190392 BFGS: 2101 17:33:07 -4986.373558 12.187839 BFGS: 2102 17:33:09 -4988.317875 12.185482 BFGS: 2103 17:33:11 -4990.263109 12.182961 BFGS: 2104 17:33:13 -4992.209199 12.180571 BFGS: 2105 17:33:14 -4994.156189 12.178071 BFGS: 2106 17:33:16 -4996.104035 12.175657 BFGS: 2107 17:33:19 -4998.052765 12.173171 BFGS: 2108 17:33:21 -5000.002349 12.170741 BFGS: 2109 17:33:23 -5001.952804 12.168262 BFGS: 2110 17:33:24 -5003.904110 12.165820 BFGS: 2111 17:33:28 -5005.856274 12.163345 BFGS: 2112 17:33:34 -5007.809284 12.160894 BFGS: 2113 17:33:35 -5009.763142 12.158421 BFGS: 2114 17:33:38 -5011.717838 12.155964 BFGS: 2115 17:33:41 -5013.673373 12.153492 BFGS: 2116 17:33:43 -5015.629739 12.151029 BFGS: 2117 17:33:45 -5017.586934 12.148556 BFGS: 2118 17:33:47 -5019.544952 12.146090 BFGS: 2119 17:33:49 -5021.503791 12.143616 BFGS: 2120 17:33:51 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-5068.749849 12.102329 BFGS: 2144 17:35:35 -5070.731342 12.099525 BFGS: 2145 17:35:36 -5072.713483 12.096891 BFGS: 2146 17:35:38 -5074.696323 12.094320 BFGS: 2147 17:35:40 -5076.679854 12.091790 BFGS: 2148 17:35:42 -5078.664072 12.089286 BFGS: 2149 17:35:44 -5080.648972 12.086797 BFGS: 2150 17:35:45 -5082.634549 12.084319 BFGS: 2151 17:35:48 -5084.620797 12.081849 BFGS: 2152 17:35:49 -5086.607713 12.079383 BFGS: 2153 17:35:51 -5088.595289 12.076921 BFGS: 2154 17:35:53 -5090.583522 12.074461 BFGS: 2155 17:35:55 -5092.572407 12.072003 BFGS: 2156 17:35:56 -5094.561937 12.069546 BFGS: 2157 17:35:59 -5096.552109 12.067090 BFGS: 2158 17:36:02 -5098.542917 12.064636 BFGS: 2159 17:36:05 -5100.534356 12.062181 BFGS: 2160 17:36:10 -5102.526421 12.059728 BFGS: 2161 17:36:16 -5104.519107 12.057275 BFGS: 2162 17:36:20 -5106.512408 12.054823 BFGS: 2163 17:36:23 -5108.506320 12.052371 BFGS: 2164 17:36:24 -5110.500836 12.049921 BFGS: 2165 17:36:26 -5112.495952 12.047470 BFGS: 2166 17:36:28 -5114.491663 12.045021 BFGS: 2167 17:36:29 -5116.487962 12.042572 BFGS: 2168 17:36:31 -5118.484846 12.040124 BFGS: 2169 17:36:33 -5120.482307 12.037676 BFGS: 2170 17:36:35 -5122.480342 12.035230 BFGS: 2171 17:36:49 -5124.478944 12.032784 BFGS: 2172 17:36:51 -5126.478108 12.030339 BFGS: 2173 17:36:53 -5128.477829 12.027895 BFGS: 2174 17:36:58 -5130.478100 12.025452 BFGS: 2175 17:37:02 -5132.478918 12.023010 BFGS: 2176 17:37:06 -5134.480275 12.020569 BFGS: 2177 17:37:09 -5136.482167 12.018128 BFGS: 2178 17:37:11 -5138.484588 12.015689 BFGS: 2179 17:37:13 -5140.487532 12.013251 BFGS: 2180 17:37:17 -5142.490993 12.010814 BFGS: 2181 17:37:20 -5144.494967 12.008378 BFGS: 2182 17:37:23 -5146.499447 12.005943 BFGS: 2183 17:37:25 -5148.504427 12.003510 BFGS: 2184 17:37:28 -5150.509903 12.001077 BFGS: 2185 17:37:30 -5152.515867 11.998646 BFGS: 2186 17:37:33 -5154.522315 11.996216 BFGS: 2187 17:37:34 -5156.529240 11.993788 BFGS: 2188 17:37:36 -5158.536638 11.991361 BFGS: 2189 17:37:40 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-5206.845616 11.938426 BFGS: 2213 17:38:48 -5208.863272 11.936047 BFGS: 2214 17:38:50 -5210.881249 11.933670 BFGS: 2215 17:38:52 -5212.899541 11.931294 BFGS: 2216 17:38:55 -5214.918140 11.928920 BFGS: 2217 17:39:04 -5216.937040 11.926549 BFGS: 2218 17:39:09 -5218.956234 11.924179 BFGS: 2219 17:39:11 -5220.975715 11.921812 BFGS: 2220 17:39:13 -5222.995476 11.919447 BFGS: 2221 17:39:16 -5225.015511 11.917084 BFGS: 2222 17:39:17 -5227.035814 11.914724 BFGS: 2223 17:39:19 -5229.056376 11.912366 BFGS: 2224 17:39:21 -5231.077192 11.910010 BFGS: 2225 17:39:23 -5233.098255 11.907657 BFGS: 2226 17:39:25 -5235.119558 11.905306 BFGS: 2227 17:39:26 -5237.141094 11.902958 BFGS: 2228 17:39:28 -5239.162857 11.900613 BFGS: 2229 17:39:32 -5241.184840 11.898270 BFGS: 2230 17:39:34 -5243.207037 11.895931 BFGS: 2231 17:39:37 -5245.229439 11.893593 BFGS: 2232 17:39:38 -5247.252042 11.891259 BFGS: 2233 17:39:40 -5249.274838 11.888928 BFGS: 2234 17:39:42 -5251.297820 11.886599 BFGS: 2235 17:39:43 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-8158.499058 12.309138 BFGS: 2995 18:08:45 -8160.930839 12.239255 BFGS: 2996 18:08:47 -8163.373605 12.167556 BFGS: 2997 18:08:49 -8165.788243 12.096752 BFGS: 2998 18:08:51 -8168.208065 12.023806 BFGS: 2999 18:09:01 -8170.603778 11.952001 BFGS: 3000 18:09:05 -8173.000600 11.877773 BFGS: 3001 18:09:09 -8175.375885 11.804890 BFGS: 3002 18:09:10 -8177.749185 11.731496 BFGS: 3003 18:09:13 -8180.096966 11.657773 BFGS: 3004 18:09:15 -8182.449192 11.580845 BFGS: 3005 18:09:18 -8184.778366 11.505572 BFGS: 3006 18:09:21 -8187.102888 11.427473 BFGS: 3007 18:09:22 -8189.408887 11.353531 BFGS: 3008 18:09:24 -8191.707336 11.273555 BFGS: 3009 18:09:26 -8193.989091 11.195913 BFGS: 3010 18:09:27 -8196.257538 11.114819 BFGS: 3011 18:09:29 -8198.512212 11.035546 BFGS: 3012 18:09:36 -8200.750966 10.953187 BFGS: 3013 18:09:38 -8202.976143 10.872270 BFGS: 3014 18:09:41 -8205.183878 10.788600 BFGS: 3015 18:09:43 -8207.377588 10.706022 BFGS: 3016 18:09:45 -8209.552569 10.620989 BFGS: 3017 18:09:47 -8211.712816 10.536746 BFGS: 3018 18:09:49 -8213.853092 10.450287 BFGS: 3019 18:09:51 -8215.977766 10.364378 BFGS: 3020 18:09:53 -8218.081763 10.283373 BFGS: 3021 18:09:59 -8220.175322 10.195589 BFGS: 3022 18:10:07 -8222.241520 10.105974 BFGS: 3023 18:10:10 -8224.291097 10.016847 BFGS: 3024 18:10:12 -8226.316269 9.925580 BFGS: 3025 18:10:14 -8228.322320 9.834812 BFGS: 3026 18:10:16 -8230.303078 9.741927 BFGS: 3027 18:10:18 -8232.263542 9.649462 BFGS: 3028 18:10:20 -8234.197105 9.554923 BFGS: 3029 18:10:22 -8236.109319 9.460752 BFGS: 3030 18:10:23 -8237.992842 9.364519 BFGS: 3031 18:10:25 -8239.853907 9.268649 BFGS: 3032 18:10:26 -8241.684400 9.170684 BFGS: 3033 18:10:28 -8243.491265 9.073134 BFGS: 3034 18:10:29 -8245.265599 8.973410 BFGS: 3035 18:10:31 -8247.015097 8.874208 BFGS: 3036 18:10:33 -8248.730036 8.772706 BFGS: 3037 18:10:34 -8250.418912 8.671897 BFGS: 3038 18:10:35 -8252.071158 8.568611 BFGS: 3039 18:10:36 -8253.696100 8.466262 BFGS: 3040 18:10:38 -8255.282349 8.361205 BFGS: 3041 18:10:40 -8256.840538 8.262883 BFGS: 3042 18:10:42 -8258.354547 8.156978 BFGS: 3043 18:10:45 -8259.843174 8.051233 BFGS: 3044 18:10:46 -8261.287659 7.943296 BFGS: 3045 18:10:48 -8262.701600 7.836505 BFGS: 3046 18:10:50 -8264.071726 7.726961 BFGS: 3047 18:10:52 -8265.409038 7.619243 BFGS: 3048 18:10:53 -8266.701989 7.508340 BFGS: 3049 18:10:55 -8267.962302 7.411249 BFGS: 3050 18:10:58 -8269.174500 7.300065 BFGS: 3051 18:11:00 -8270.355954 7.436358 BFGS: 3052 18:11:02 -8271.490783 7.565063 BFGS: 3053 18:11:03 -8272.590921 7.713139 BFGS: 3054 18:11:05 -8273.647154 7.834112 BFGS: 3055 18:11:07 -8274.667974 7.971496 BFGS: 3056 18:11:09 -8275.642862 8.083346 BFGS: 3057 18:11:10 -8276.589033 8.204397 BFGS: 3058 18:11:12 -8277.491610 8.300176 BFGS: 3059 18:11:14 -8278.367660 8.401772 BFGS: 3060 18:11:16 -8279.211303 8.474603 BFGS: 3061 18:11:18 -8280.022641 8.552380 BFGS: 3062 18:11:21 -8280.818503 8.589991 BFGS: 3063 18:11:23 -8281.593407 8.623656 BFGS: 3064 18:11:25 -8282.364508 8.612331 BFGS: 3065 18:11:27 -8283.136537 8.576290 BFGS: 3066 18:11:28 -8283.937475 8.470694 BFGS: 3067 18:11:30 -8284.792977 8.291046 BFGS: 3068 18:11:32 -8285.794202 7.921807 BFGS: 3069 18:11:34 -8287.098210 7.263216 BFGS: 3070 18:11:38 -8288.065882 7.111681 BFGS: 3071 18:11:41 -8288.829588 6.875289 BFGS: 3072 18:11:43 -8289.379261 6.537137 BFGS: 3073 18:11:45 -8289.830967 6.679323 BFGS: 3074 18:11:46 -8290.193949 6.845831 BFGS: 3075 18:11:49 -8290.480944 7.008419 BFGS: 3076 18:11:51 -8290.692918 7.164809 BFGS: 3077 18:11:52 -8290.835377 7.318773 BFGS: 3078 18:11:54 -8290.912134 7.456794 BFGS: 3079 18:11:56 -8290.937277 7.507687 BFGS: 3080 18:11:58 -8290.958004 7.571775 BFGS: 3081 18:12:00 -8290.969372 7.587941 BFGS: 3082 18:12:01 -8291.025808 7.619430 BFGS: 3083 18:12:03 -8291.118348 7.626833 BFGS: 3084 18:12:05 -8291.318852 7.600171 BFGS: 3085 18:12:08 -8291.699757 7.502231 BFGS: 3086 18:12:10 -8292.160647 7.389423 BFGS: 3087 18:12:14 -8292.656369 7.298593 BFGS: 3088 18:12:17 -8293.211207 7.211509 BFGS: 3089 18:12:19 -8293.827859 7.130472 BFGS: 3090 18:12:20 -8294.498384 7.059397 BFGS: 3091 18:12:22 -8295.212922 7.236108 BFGS: 3092 18:12:23 -8295.975407 7.406479 BFGS: 3093 18:12:25 -8296.773315 7.557846 BFGS: 3094 18:12:26 -8297.605565 7.689597 BFGS: 3095 18:12:28 -8298.466652 7.804963 BFGS: 3096 18:12:30 -8299.354222 7.904998 BFGS: 3097 18:12:32 -8300.265131 7.991427 BFGS: 3098 18:12:33 -8301.197216 8.065334 BFGS: 3099 18:12:35 -8302.148291 8.127836 BFGS: 3100 18:12:38 -8303.116548 8.179797 BFGS: 3101 18:12:40 -8304.100280 8.222013 BFGS: 3102 18:12:42 -8305.097958 8.255146 BFGS: 3103 18:12:46 -8306.108150 8.279790 BFGS: 3104 18:12:49 -8307.129523 8.296455 BFGS: 3105 18:12:51 -8308.160816 8.305599 BFGS: 3106 18:12:54 -8309.200830 8.307624 BFGS: 3107 18:12:56 -8310.248417 8.302892 BFGS: 3108 18:12:57 -8311.302473 8.291728 BFGS: 3109 18:12:59 -8312.361928 8.274424 BFGS: 3110 18:13:00 -8313.425745 8.251248 BFGS: 3111 18:13:01 -8314.493139 8.226857 BFGS: 3112 18:13:03 -8315.562501 8.191565 BFGS: 3113 18:13:06 -8316.632635 8.152355 BFGS: 3114 18:13:13 -8317.704380 8.107660 BFGS: 3115 18:13:15 -8318.775397 8.058512 BFGS: 3116 18:13:16 -8319.845386 8.004558 BFGS: 3117 18:13:17 -8320.913025 7.946234 BFGS: 3118 18:13:18 -8321.977651 7.883525 BFGS: 3119 18:13:20 -8323.038271 7.816668 BFGS: 3120 18:13:21 -8324.094126 7.745744 BFGS: 3121 18:13:24 -8325.144352 7.670918 BFGS: 3122 18:13:35 -8326.188181 7.592298 BFGS: 3123 18:13:37 -8327.224820 7.510018 BFGS: 3124 18:13:39 -8328.253524 7.424187 BFGS: 3125 18:13:42 -8329.273552 7.334926 BFGS: 3126 18:13:44 -8330.284191 7.242342 BFGS: 3127 18:13:46 -8331.284747 7.146542 BFGS: 3128 18:13:48 -8332.274548 7.047631 BFGS: 3129 18:13:52 -8333.252940 6.945708 BFGS: 3130 18:13:54 -8334.219295 6.840872 BFGS: 3131 18:13:55 -8335.173002 6.733216 BFGS: 3132 18:13:56 -8336.113474 6.622833 BFGS: 3133 18:13:59 -8337.040145 6.509812 BFGS: 3134 18:14:01 -8337.952469 6.394240 BFGS: 3135 18:14:06 -8338.849922 6.276199 BFGS: 3136 18:14:08 -8339.731999 6.155771 BFGS: 3137 18:14:10 -8340.598218 6.033034 BFGS: 3138 18:14:15 -8341.448113 5.908065 BFGS: 3139 18:14:17 -8342.281240 5.780936 BFGS: 3140 18:14:19 -8343.097173 5.651719 BFGS: 3141 18:14:21 -8343.895505 5.520482 BFGS: 3142 18:14:23 -8344.675845 5.387290 BFGS: 3143 18:14:24 -8345.437821 5.252208 BFGS: 3144 18:14:26 -8346.181075 5.115296 BFGS: 3145 18:14:28 -8346.905267 4.976613 BFGS: 3146 18:14:29 -8347.610071 4.836216 BFGS: 3147 18:14:33 -8348.295175 4.694158 BFGS: 3148 18:14:38 -8348.960280 4.550491 BFGS: 3149 18:14:40 -8349.605102 4.405266 BFGS: 3150 18:14:41 -8350.229368 4.258530 BFGS: 3151 18:14:44 -8350.832815 4.110328 BFGS: 3152 18:14:48 -8351.415193 3.960704 BFGS: 3153 18:14:49 -8351.976262 3.809701 BFGS: 3154 18:14:51 -8352.515790 3.657357 BFGS: 3155 18:14:54 -8353.033555 3.503713 BFGS: 3156 18:14:57 -8353.530097 3.348803 BFGS: 3157 18:15:00 -8354.000818 3.196082 BFGS: 3158 18:15:03 -8354.452392 3.038097 BFGS: 3159 18:15:05 -8354.880639 2.881855 BFGS: 3160 18:15:07 -8355.287460 2.720660 BFGS: 3161 18:15:09 -8355.669609 2.564734 BFGS: 3162 18:15:11 -8356.031030 2.402159 BFGS: 3163 18:15:13 -8356.368200 2.244088 BFGS: 3164 18:15:16 -8356.683565 2.079496 BFGS: 3165 18:15:17 -8356.974443 1.919348 BFGS: 3166 18:15:19 -8357.242878 1.752612 BFGS: 3167 18:15:20 -8357.486610 1.590607 BFGS: 3168 18:15:22 -8357.707404 1.421606 BFGS: 3169 18:15:24 -8357.903261 1.258102 BFGS: 3170 18:15:25 -8358.075759 1.086623 BFGS: 3171 18:15:31 -8358.223064 0.922223 BFGS: 3172 18:15:33 -8358.346639 0.747757 BFGS: 3173 18:15:35 -8358.444752 0.583762 BFGS: 3174 18:15:37 -8358.518785 0.404672 BFGS: 3175 18:15:39 -8358.567107 0.245507 BFGS: 3176 18:15:42 -8358.590876 0.051507 BFGS: 3177 18:15:45 -8358.593042 0.023350 BFGS: 3178 18:15:48 -8358.593144 0.023484 BFGS: 3179 18:15:49 -8358.593217 0.004521 BFGS: 3180 18:15:51 -8358.593218 0.004036 BFGS: 3181 18:15:53 -8358.593220 0.001012 BFGS: 3182 18:15:55 -8358.593221 0.000693 BFGS: 3183 18:15:57 -8358.593221 0.000303 BFGS: 3184 18:15:59 -8358.593221 0.000100 BFGS: 3185 18:16:00 -8358.593221 0.000025 BFGS: 3186 18:16:03 -8358.593221 0.000005 BFGS: 3187 18:16:04 -8358.593221 0.000002 BFGS: 3188 18:16:07 -8358.593221 0.000000 BFGS: 3189 18:16:08 -8358.593221 0.000000 BFGS: 3190 18:16:11 -8358.593221 0.000000 BFGS: 3191 18:16:13 -8358.593221 0.000000 BFGS: 3192 18:16:14 -8358.593221 0.000000 Minimization converged after 3192 steps. Maximum force component: 8.104583722657928e-09 eV/Angstrom Maximum stress component: 7.525288163188587e-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', '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', '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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.92373033 0.92373033 0.92373033] [0.07626967 0.57626967 0.42373033] [0.57626967 0.42373033 0.07626967] ... [0.30415449 0.30415449 0.45194517] [0.30415449 0.95194517 0.80415449] [0.95194517 0.30415449 0.80415449]] cellpar = Cell([[13.264382451911903, 2.5323338909800467e-32, 2.2844711027357002e-32], [-4.5796320903883397e-32, 13.264382451911903, -2.3267303183742574e-18], [-2.3004077318126816e-32, -2.3267303183743306e-18, 13.264382451911903]]) forces = [[ 6.44180630e-11 6.44180630e-11 6.44180630e-11] [-6.44180630e-11 -6.44180630e-11 6.44180630e-11] [-6.44180630e-11 6.44180630e-11 -6.44180630e-11] ... [ 3.23180966e-10 3.23180966e-10 1.01071434e-09] [ 3.23180966e-10 1.01071434e-09 3.23180966e-10] [ 1.01071434e-09 3.23180966e-10 3.23180966e-10]] stress = [-7.52528816e-11 -7.52528816e-11 -7.52528816e-11 8.40855502e-29 7.17375178e-32 -1.58841897e-49] energy per atom = -20.48674808994566 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0