element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 18:10:06 -3008.732234 29.5129 BFGS: 1 18:10:06 -3030.038278 29.4093 BFGS: 2 18:10:06 -3042.986248 29.3258 BFGS: 3 18:10:06 -3051.934802 29.2525 BFGS: 4 18:10:06 -3058.574441 29.1854 BFGS: 5 18:10:06 -3063.726409 29.1223 BFGS: 6 18:10:06 -3067.846853 29.0622 BFGS: 7 18:10:07 -3071.217209 29.0042 BFGS: 8 18:10:07 -3074.019435 28.9480 BFGS: 9 18:10:07 -3076.380379 28.8931 BFGS: 10 18:10:07 -3078.392693 28.8393 BFGS: 11 18:10:07 -3080.123290 28.7864 BFGS: 12 18:10:07 -3081.627251 28.7342 BFGS: 13 18:10:07 -3082.947978 28.6826 BFGS: 14 18:10:07 -3084.118688 28.6316 BFGS: 15 18:10:07 -3085.171358 28.5810 BFGS: 16 18:10:07 -3086.131947 28.5306 BFGS: 17 18:10:08 -3087.023345 28.4806 BFGS: 18 18:10:08 -3087.866370 28.4307 BFGS: 19 18:10:08 -3088.679983 28.3809 BFGS: 20 18:10:08 -3089.478729 28.3312 BFGS: 21 18:10:08 -3090.277100 28.2816 BFGS: 22 18:10:08 -3091.083725 28.2319 BFGS: 23 18:10:08 -3091.903394 28.1823 BFGS: 24 18:10:08 -3092.736226 28.1326 BFGS: 25 18:10:08 -3093.578297 28.0829 BFGS: 26 18:10:08 -3094.427748 28.0333 BFGS: 27 18:10:09 -3095.284961 27.9837 BFGS: 28 18:10:09 -3096.116249 27.9346 BFGS: 29 18:10:09 -3097.053401 27.8841 BFGS: 30 18:10:09 -3097.933200 27.8346 BFGS: 31 18:10:09 -3098.753045 27.7860 BFGS: 32 18:10:09 -3099.644798 27.7366 BFGS: 33 18:10:09 -3100.476173 27.6881 BFGS: 34 18:10:09 -3101.380354 27.6387 BFGS: 35 18:10:09 -3102.288768 27.5893 BFGS: 36 18:10:09 -3103.202055 27.5401 BFGS: 37 18:10:10 -3104.119234 27.4908 BFGS: 38 18:10:10 -3105.039954 27.4416 BFGS: 39 18:10:10 -3105.962793 27.3925 BFGS: 40 18:10:10 -3106.889465 27.3435 BFGS: 41 18:10:10 -3107.817389 27.2945 BFGS: 42 18:10:10 -3108.713599 27.2460 BFGS: 43 18:10:10 -3109.644273 27.1971 BFGS: 44 18:10:10 -3110.575314 27.1483 BFGS: 45 18:10:10 -3111.505952 27.0996 BFGS: 46 18:10:10 -3112.435973 27.0510 BFGS: 47 18:10:11 -3113.364767 27.0024 BFGS: 48 18:10:11 -3114.291877 26.9540 BFGS: 49 18:10:11 -3115.216650 26.9056 BFGS: 50 18:10:11 -3116.137226 26.8573 BFGS: 51 18:10:11 -3117.055076 26.8091 BFGS: 52 18:10:11 -3117.968744 26.7610 BFGS: 53 18:10:11 -3118.876287 26.7130 BFGS: 54 18:10:11 -3119.779000 26.6651 BFGS: 55 18:10:11 -3120.608667 26.6182 BFGS: 56 18:10:11 -3121.497921 26.5705 BFGS: 57 18:10:12 -3122.379445 26.5230 BFGS: 58 18:10:12 -3123.253113 26.4755 BFGS: 59 18:10:12 -3124.051050 26.4290 BFGS: 60 18:10:12 -3124.908399 26.3818 BFGS: 61 18:10:12 -3125.753837 26.3347 BFGS: 62 18:10:12 -3126.589769 26.2877 BFGS: 63 18:10:12 -3127.414002 26.2408 BFGS: 64 18:10:12 -3128.226308 26.1941 BFGS: 65 18:10:12 -3129.026651 26.1474 BFGS: 66 18:10:12 -3129.747513 26.1018 BFGS: 67 18:10:13 -3130.520557 26.0555 BFGS: 68 18:10:13 -3131.213347 26.0102 BFGS: 69 18:10:13 -3131.958047 25.9641 BFGS: 70 18:10:13 -3132.687052 25.9181 BFGS: 71 18:10:13 -3133.401246 25.8723 BFGS: 72 18:10:13 -3134.099508 25.8266 BFGS: 73 18:10:13 -3134.781024 25.7811 BFGS: 74 18:10:13 -3135.446129 25.7357 BFGS: 75 18:10:13 -3136.093842 25.6905 BFGS: 76 18:10:13 -3136.724015 25.6454 BFGS: 77 18:10:14 -3137.336270 25.6004 BFGS: 78 18:10:14 -3137.930526 25.5556 BFGS: 79 18:10:14 -3138.506202 25.5109 BFGS: 80 18:10:14 -3139.062220 25.4664 BFGS: 81 18:10:14 -3139.599619 25.4220 BFGS: 82 18:10:14 -3140.117906 25.3778 BFGS: 83 18:10:14 -3140.616485 25.3337 BFGS: 84 18:10:14 -3141.028984 25.2906 BFGS: 85 18:10:14 -3141.421298 25.2477 BFGS: 86 18:10:14 -3141.859177 25.2041 BFGS: 87 18:10:15 -3142.244812 25.1610 BFGS: 88 18:10:15 -3142.641843 25.1177 BFGS: 89 18:10:15 -3143.019772 25.0744 BFGS: 90 18:10:15 -3143.375525 25.0314 BFGS: 91 18:10:15 -3143.711927 24.9884 BFGS: 92 18:10:15 -3144.026656 24.9457 BFGS: 93 18:10:15 -3144.321419 24.9030 BFGS: 94 18:10:15 -3144.594742 24.8605 BFGS: 95 18:10:15 -3144.847866 24.8182 BFGS: 96 18:10:15 -3145.079542 24.7760 BFGS: 97 18:10:16 -3145.291190 24.7339 BFGS: 98 18:10:16 -3145.481423 24.6920 BFGS: 99 18:10:16 -3145.651726 24.6502 BFGS: 100 18:10:16 -3145.800712 24.6085 BFGS: 101 18:10:16 -3145.929318 24.5670 BFGS: 102 18:10:16 -3146.037918 24.5256 BFGS: 103 18:10:16 -3146.125396 24.4844 BFGS: 104 18:10:16 -3146.193409 24.4433 BFGS: 105 18:10:16 -3146.240649 24.4023 BFGS: 106 18:10:16 -3146.285198 24.3613 BFGS: 107 18:10:17 -3146.292586 24.3206 BFGS: 108 18:10:17 -3146.280670 24.2800 BFGS: 109 18:10:17 -3146.249811 24.2395 BFGS: 110 18:10:17 -3146.199351 24.1992 BFGS: 111 18:10:17 -3146.129535 24.1590 BFGS: 112 18:10:17 -3146.039933 24.1189 BFGS: 113 18:10:17 -3145.932439 24.0790 BFGS: 114 18:10:17 -3145.805723 24.0391 BFGS: 115 18:10:17 -3145.660911 23.9994 BFGS: 116 18:10:17 -3145.497403 23.9599 BFGS: 117 18:10:18 -3145.316059 23.9204 BFGS: 118 18:10:18 -3145.116145 23.8811 BFGS: 119 18:10:18 -3144.898818 23.8418 BFGS: 120 18:10:18 -3144.663787 23.8027 BFGS: 121 18:10:18 -3144.411866 23.7637 BFGS: 122 18:10:18 -3144.141996 23.7249 BFGS: 123 18:10:18 -3143.855852 23.6861 BFGS: 124 18:10:18 -3143.553200 23.6474 BFGS: 125 18:10:18 -3143.233734 23.6089 BFGS: 126 18:10:18 -3142.897988 23.5705 BFGS: 127 18:10:19 -3142.545395 23.5321 BFGS: 128 18:10:19 -3142.177775 23.4939 BFGS: 129 18:10:19 -3141.793876 23.4558 BFGS: 130 18:10:19 -3141.395271 23.4178 BFGS: 131 18:10:19 -3140.980322 23.3799 BFGS: 132 18:10:19 -3140.551465 23.3421 BFGS: 133 18:10:19 -3140.106508 23.3044 BFGS: 134 18:10:19 -3139.647998 23.2668 BFGS: 135 18:10:19 -3139.174152 23.2294 BFGS: 136 18:10:19 -3138.687035 23.1920 BFGS: 137 18:10:20 -3138.184900 23.1547 BFGS: 138 18:10:20 -3137.669452 23.1175 BFGS: 139 18:10:20 -3137.139731 23.0804 BFGS: 140 18:10:20 -3136.597359 23.0434 BFGS: 141 18:10:20 -3136.041155 23.0065 BFGS: 142 18:10:20 -3135.472009 22.9697 BFGS: 143 18:10:20 -3134.890475 22.9330 BFGS: 144 18:10:20 -3134.295005 22.8964 BFGS: 145 18:10:20 -3133.688003 22.8599 BFGS: 146 18:10:20 -3133.068246 22.8235 BFGS: 147 18:10:20 -3132.436420 22.7871 BFGS: 148 18:10:21 -3131.792634 22.7509 BFGS: 149 18:10:21 -3131.137034 22.7147 BFGS: 150 18:10:21 -3130.469222 22.6787 BFGS: 151 18:10:21 -3129.725113 22.6435 BFGS: 152 18:10:21 -3128.752398 22.6113 BFGS: 153 18:10:21 -3128.051072 22.5755 BFGS: 154 18:10:21 -3127.337560 22.5397 BFGS: 155 18:10:21 -3126.613700 22.5041 BFGS: 156 18:10:21 -3125.879383 22.4686 BFGS: 157 18:10:21 -3125.134757 22.4331 BFGS: 158 18:10:22 -3124.379695 22.3977 BFGS: 159 18:10:22 -3123.548664 22.3632 BFGS: 160 18:10:22 -3122.772531 22.3280 BFGS: 161 18:10:22 -3121.986339 22.2929 BFGS: 162 18:10:22 -3121.190941 22.2578 BFGS: 163 18:10:22 -3120.368820 22.2231 BFGS: 164 18:10:22 -3119.554210 22.1882 BFGS: 165 18:10:22 -3118.730425 22.1534 BFGS: 166 18:10:22 -3117.896939 22.1187 BFGS: 167 18:10:22 -3117.054496 22.0840 BFGS: 168 18:10:23 -3116.203241 22.0494 BFGS: 169 18:10:23 -3115.343148 22.0149 BFGS: 170 18:10:23 -3114.474316 21.9805 BFGS: 171 18:10:23 -3113.563588 21.9466 BFGS: 172 18:10:23 -3112.677889 21.9123 BFGS: 173 18:10:23 -3111.783624 21.8782 BFGS: 174 18:10:23 -3110.882087 21.8440 BFGS: 175 18:10:23 -3109.971054 21.8100 BFGS: 176 18:10:23 -3109.052464 21.7760 BFGS: 177 18:10:23 -3108.125881 21.7422 BFGS: 178 18:10:24 -3107.192050 21.7083 BFGS: 179 18:10:24 -3106.250038 21.6746 BFGS: 180 18:10:24 -3105.234277 21.6418 BFGS: 181 18:10:24 -3104.276880 21.6082 BFGS: 182 18:10:24 -3103.313739 21.5747 BFGS: 183 18:10:24 -3102.341713 21.5412 BFGS: 184 18:10:24 -3101.362965 21.5078 BFGS: 185 18:10:24 -3100.376804 21.4745 BFGS: 186 18:10:24 -3099.384781 21.4413 BFGS: 187 18:10:24 -3098.383583 21.4081 BFGS: 188 18:10:25 -3097.377355 21.3750 BFGS: 189 18:10:25 -3096.363700 21.3420 BFGS: 190 18:10:25 -3095.343286 21.3091 BFGS: 191 18:10:25 -3094.315765 21.2762 BFGS: 192 18:10:25 -3093.282637 21.2434 BFGS: 193 18:10:25 -3092.242401 21.2106 BFGS: 194 18:10:25 -3091.195712 21.1780 BFGS: 195 18:10:25 -3090.142609 21.1454 BFGS: 196 18:10:25 -3089.084037 21.1128 BFGS: 197 18:10:25 -3088.018036 21.0804 BFGS: 198 18:10:26 -3086.946674 21.0480 BFGS: 199 18:10:26 -3085.869069 21.0156 BFGS: 200 18:10:26 -3084.785787 20.9834 BFGS: 201 18:10:26 -3083.696016 20.9512 BFGS: 202 18:10:26 -3082.600987 20.9191 BFGS: 203 18:10:26 -3081.499511 20.8870 BFGS: 204 18:10:26 -3080.393114 20.8550 BFGS: 205 18:10:26 -3079.280647 20.8231 BFGS: 206 18:10:26 -3078.162520 20.7912 BFGS: 207 18:10:26 -3077.038740 20.7594 BFGS: 208 18:10:27 -3075.910200 20.7277 BFGS: 209 18:10:27 -3074.774982 20.6960 BFGS: 210 18:10:27 -3073.635690 20.6644 BFGS: 211 18:10:27 -3072.489647 20.6329 BFGS: 212 18:10:27 -3071.339479 20.6014 BFGS: 213 18:10:27 -3070.183862 20.5700 BFGS: 214 18:10:27 -3068.990432 20.5391 BFGS: 215 18:10:27 -3067.823906 20.5078 BFGS: 216 18:10:27 -3066.653449 20.4766 BFGS: 217 18:10:27 -3065.477106 20.4455 BFGS: 218 18:10:28 -3064.296521 20.4144 BFGS: 219 18:10:28 -3063.110470 20.3834 BFGS: 220 18:10:28 -3061.920494 20.3524 BFGS: 221 18:10:28 -3060.723900 20.3215 BFGS: 222 18:10:28 -3059.524653 20.2907 BFGS: 223 18:10:28 -3058.319050 20.2599 BFGS: 224 18:10:28 -3057.109872 20.2292 BFGS: 225 18:10:28 -3055.895652 20.1986 BFGS: 226 18:10:28 -3054.676995 20.1680 BFGS: 227 18:10:28 -3053.453935 20.1375 BFGS: 228 18:10:29 -3052.225475 20.1070 BFGS: 229 18:10:29 -3050.993516 20.0766 BFGS: 230 18:10:29 -3049.756889 20.0463 BFGS: 231 18:10:29 -3048.515313 20.0160 BFGS: 232 18:10:29 -3047.270942 19.9858 BFGS: 233 18:10:29 -3046.020403 19.9556 BFGS: 234 18:10:29 -3044.767094 19.9256 BFGS: 235 18:10:29 -3043.508416 19.8955 BFGS: 236 18:10:29 -3042.246312 19.8656 BFGS: 237 18:10:29 -3040.980232 19.8357 BFGS: 238 18:10:30 -3039.709157 19.8058 BFGS: 239 18:10:30 -3038.435116 19.7760 BFGS: 240 18:10:30 -3037.122944 19.7467 BFGS: 241 18:10:30 -3035.840295 19.7170 BFGS: 242 18:10:30 -3034.553740 19.6874 BFGS: 243 18:10:30 -3033.263113 19.6579 BFGS: 244 18:10:30 -3031.969479 19.6284 BFGS: 245 18:10:30 -3030.670369 19.5990 BFGS: 246 18:10:30 -3029.369241 19.5696 BFGS: 247 18:10:30 -3028.062594 19.5403 BFGS: 248 18:10:31 -3026.753124 19.5110 BFGS: 249 18:10:31 -3025.439665 19.4818 BFGS: 250 18:10:31 -3024.122607 19.4527 BFGS: 251 18:10:31 -3022.802250 19.4236 BFGS: 252 18:10:31 -3021.477176 19.3946 BFGS: 253 18:10:31 -3020.150025 19.3657 BFGS: 254 18:10:31 -3018.817577 19.3368 BFGS: 255 18:10:31 -3017.482566 19.3079 BFGS: 256 18:10:31 -3016.143691 19.2791 BFGS: 257 18:10:31 -3014.801391 19.2504 BFGS: 258 18:10:32 -3013.455617 19.2217 BFGS: 259 18:10:32 -3012.106105 19.1931 BFGS: 260 18:10:32 -3010.754125 19.1646 BFGS: 261 18:10:32 -3009.397344 19.1361 BFGS: 262 18:10:32 -3008.038457 19.1076 BFGS: 263 18:10:32 -3006.675551 19.0792 BFGS: 264 18:10:32 -3005.309420 19.0509 BFGS: 265 18:10:32 -3003.940229 19.0226 BFGS: 266 18:10:32 -3002.567072 18.9944 BFGS: 267 18:10:33 -3001.192267 18.9663 BFGS: 268 18:10:33 -2999.812287 18.9382 BFGS: 269 18:10:33 -2998.430661 18.9101 BFGS: 270 18:10:33 -2997.044772 18.8821 BFGS: 271 18:10:33 -2995.656677 18.8542 BFGS: 272 18:10:33 -2994.264504 18.8263 BFGS: 273 18:10:33 -2992.869874 18.7985 BFGS: 274 18:10:33 -2991.472270 18.7707 BFGS: 275 18:10:33 -2990.071293 18.7430 BFGS: 276 18:10:33 -2988.667541 18.7153 BFGS: 277 18:10:34 -2987.260550 18.6877 BFGS: 278 18:10:34 -2985.850820 18.6602 BFGS: 279 18:10:34 -2984.437811 18.6327 BFGS: 280 18:10:34 -2983.022243 18.6053 BFGS: 281 18:10:34 -2981.537833 18.5787 BFGS: 282 18:10:34 -2980.115765 18.5513 BFGS: 283 18:10:34 -2978.692267 18.5241 BFGS: 284 18:10:34 -2977.264713 18.4968 BFGS: 285 18:10:34 -2975.835072 18.4697 BFGS: 286 18:10:34 -2974.401981 18.4426 BFGS: 287 18:10:35 -2972.900471 18.4163 BFGS: 288 18:10:35 -2971.462382 18.3893 BFGS: 289 18:10:35 -2970.021207 18.3623 BFGS: 290 18:10:35 -2968.577627 18.3354 BFGS: 291 18:10:35 -2967.130959 18.3086 BFGS: 292 18:10:35 -2965.682114 18.2818 BFGS: 293 18:10:35 -2964.230419 18.2550 BFGS: 294 18:10:35 -2962.775789 18.2284 BFGS: 295 18:10:35 -2961.319065 18.2017 BFGS: 296 18:10:35 -2959.859537 18.1751 BFGS: 297 18:10:36 -2958.397520 18.1486 BFGS: 298 18:10:36 -2956.932606 18.1221 BFGS: 299 18:10:36 -2955.465767 18.0957 BFGS: 300 18:10:36 -2953.995456 18.0693 BFGS: 301 18:10:36 -2952.524342 18.0430 BFGS: 302 18:10:36 -2951.048925 18.0167 BFGS: 303 18:10:36 -2949.572182 17.9905 BFGS: 304 18:10:36 -2948.026462 17.9651 BFGS: 305 18:10:36 -2946.544961 17.9390 BFGS: 306 18:10:36 -2945.060907 17.9130 BFGS: 307 18:10:37 -2943.574230 17.8869 BFGS: 308 18:10:37 -2942.085485 17.8610 BFGS: 309 18:10:37 -2940.594287 17.8351 BFGS: 310 18:10:37 -2939.035055 17.8100 BFGS: 311 18:10:37 -2937.538987 17.7842 BFGS: 312 18:10:37 -2936.041008 17.7584 BFGS: 313 18:10:37 -2934.540907 17.7327 BFGS: 314 18:10:37 -2933.038032 17.7070 BFGS: 315 18:10:37 -2931.533506 17.6814 BFGS: 316 18:10:37 -2930.025908 17.6559 BFGS: 317 18:10:38 -2928.451705 17.6311 BFGS: 318 18:10:38 -2926.939658 17.6057 BFGS: 319 18:10:38 -2925.427256 17.5803 BFGS: 320 18:10:38 -2923.910878 17.5549 BFGS: 321 18:10:38 -2922.393707 17.5296 BFGS: 322 18:10:38 -2920.873408 17.5043 BFGS: 323 18:10:38 -2919.319002 17.4795 BFGS: 324 18:10:38 -2917.794858 17.4543 BFGS: 325 18:10:38 -2916.268800 17.4292 BFGS: 326 18:10:38 -2914.740635 17.4041 BFGS: 327 18:10:39 -2913.210264 17.3791 BFGS: 328 18:10:39 -2911.612483 17.3549 BFGS: 329 18:10:39 -2910.077556 17.3300 BFGS: 330 18:10:39 -2908.541204 17.3051 BFGS: 331 18:10:39 -2907.002621 17.2803 BFGS: 332 18:10:39 -2905.462478 17.2555 BFGS: 333 18:10:39 -2903.920070 17.2308 BFGS: 334 18:10:39 -2902.375881 17.2061 BFGS: 335 18:10:39 -2900.830204 17.1815 BFGS: 336 18:10:39 -2899.281792 17.1569 BFGS: 337 18:10:40 -2897.732217 17.1324 BFGS: 338 18:10:40 -2896.180259 17.1079 BFGS: 339 18:10:40 -2894.626922 17.0835 BFGS: 340 18:10:40 -2893.071478 17.0591 BFGS: 341 18:10:40 -2891.514336 17.0347 BFGS: 342 18:10:40 -2889.955435 17.0104 BFGS: 343 18:10:40 -2888.394664 16.9862 BFGS: 344 18:10:40 -2886.832522 16.9620 BFGS: 345 18:10:40 -2885.267942 16.9378 BFGS: 346 18:10:40 -2883.702789 16.9137 BFGS: 347 18:10:41 -2882.134539 16.8896 BFGS: 348 18:10:41 -2880.565599 16.8656 BFGS: 349 18:10:41 -2878.994109 16.8416 BFGS: 350 18:10:41 -2877.422029 16.8177 BFGS: 351 18:10:41 -2875.847011 16.7938 BFGS: 352 18:10:41 -2874.271633 16.7700 BFGS: 353 18:10:41 -2872.693875 16.7462 BFGS: 354 18:10:41 -2871.114841 16.7225 BFGS: 355 18:10:41 -2869.468337 16.6995 BFGS: 356 18:10:41 -2867.885660 16.6759 BFGS: 357 18:10:42 -2866.301598 16.6523 BFGS: 358 18:10:42 -2864.683308 16.6291 BFGS: 359 18:10:42 -2863.095809 16.6056 BFGS: 360 18:10:42 -2861.507409 16.5821 BFGS: 361 18:10:42 -2859.916897 16.5587 BFGS: 362 18:10:42 -2858.325541 16.5353 BFGS: 363 18:10:42 -2856.731857 16.5120 BFGS: 364 18:10:42 -2855.138110 16.4887 BFGS: 365 18:10:42 -2853.541410 16.4654 BFGS: 366 18:10:42 -2851.944562 16.4422 BFGS: 367 18:10:43 -2850.344698 16.4191 BFGS: 368 18:10:43 -2848.745084 16.3960 BFGS: 369 18:10:43 -2847.142751 16.3729 BFGS: 370 18:10:43 -2845.540179 16.3499 BFGS: 371 18:10:43 -2843.935260 16.3269 BFGS: 372 18:10:43 -2842.329946 16.3039 BFGS: 373 18:10:43 -2840.722413 16.2811 BFGS: 374 18:10:43 -2839.113729 16.2582 BFGS: 375 18:10:43 -2837.504423 16.2354 BFGS: 376 18:10:43 -2835.893092 16.2126 BFGS: 377 18:10:44 -2834.280919 16.1899 BFGS: 378 18:10:44 -2832.666342 16.1672 BFGS: 379 18:10:44 -2831.052118 16.1446 BFGS: 380 18:10:44 -2829.435725 16.1220 BFGS: 381 18:10:44 -2827.818218 16.0994 BFGS: 382 18:10:44 -2826.199333 16.0769 BFGS: 383 18:10:44 -2824.513809 16.0552 BFGS: 384 18:10:44 -2822.893403 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18:16:32 -1387.510792 0.0462 BFGS: 3796 18:16:32 -1387.722716 0.0011 BFGS: 3797 18:16:32 -1387.717605 0.0011 BFGS: 3798 18:16:32 -1387.500435 0.0462 BFGS: 3799 18:16:32 -1387.712421 0.0011 BFGS: 3800 18:16:33 -1387.707394 0.0011 BFGS: 3801 18:16:33 -1387.490229 0.0462 BFGS: 3802 18:16:33 -1387.702286 0.0011 BFGS: 3803 18:16:33 -1387.697330 0.0011 BFGS: 3804 18:16:33 -1387.480170 0.0462 BFGS: 3805 18:16:33 -1387.692289 0.0011 BFGS: 3806 18:16:33 -1387.687408 0.0010 BFGS: 3807 18:16:33 -1387.470257 0.0462 BFGS: 3808 18:16:33 -1387.682446 0.0010 BFGS: 3809 18:16:34 -1387.677631 0.0010 BFGS: 3810 18:16:34 -1387.460484 0.0462 BFGS: 3811 18:16:34 -1387.672745 0.0010 BFGS: 3812 18:16:34 -1387.668004 0.0010 BFGS: 3813 18:16:34 -1387.450855 0.0462 BFGS: 3814 18:16:34 -1387.663190 0.0010 BFGS: 3815 18:16:34 -1387.658507 0.0010 BFGS: 3816 18:16:34 -1387.441374 0.0463 BFGS: 3817 18:16:34 -1387.653758 0.0010 BFGS: 3818 18:16:34 -1387.649151 0.0010 BFGS: 3819 18:16:35 -1387.432025 0.0463 BFGS: 3820 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18:17:04 -1387.641001 0.0010 BFGS: 4096 18:17:04 -1387.636484 0.0010 BFGS: 4097 18:17:04 -1387.419370 0.0463 BFGS: 4098 18:17:04 -1387.631907 0.0010 BFGS: 4099 18:17:04 -1387.627454 0.0009 BFGS: 4100 18:17:05 -1387.410331 0.0463 BFGS: 4101 18:17:05 -1387.622934 0.0009 BFGS: 4102 18:17:05 -1387.618545 0.0009 BFGS: 4103 18:17:05 -1387.401428 0.0463 BFGS: 4104 18:17:05 -1387.614104 0.0009 BFGS: 4105 18:17:05 -1387.609775 0.0009 BFGS: 4106 18:17:05 -1387.392657 0.0463 BFGS: 4107 18:17:05 -1387.605388 0.0009 BFGS: 4108 18:17:05 -1387.601121 0.0009 BFGS: 4109 18:17:06 -1387.384009 0.0463 BFGS: 4110 18:17:06 -1387.596809 0.0009 BFGS: 4111 18:17:06 -1387.592604 0.0009 BFGS: 4112 18:17:06 -1387.367859 0.0005 BFGS: 4113 18:17:06 -1387.150754 0.0467 BFGS: 4114 18:17:06 -1387.372907 0.0464 BFGS: 4115 18:17:06 -1387.590024 0.0009 BFGS: 4116 18:17:06 -1387.585791 0.0009 BFGS: 4117 18:17:06 -1387.368669 0.0464 BFGS: 4118 18:17:06 -1387.581589 0.0009 BFGS: 4119 18:17:07 -1387.577488 0.0009 BFGS: 4120 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18:17:25 -1387.730475 0.0011 BFGS: 4296 18:17:25 -1387.505670 0.0008 BFGS: 4297 18:17:26 -1387.288545 0.0465 BFGS: 4298 18:17:26 -1387.509679 0.0462 BFGS: 4299 18:17:26 -1387.726865 0.0011 BFGS: 4300 18:17:26 -1387.721613 0.0011 BFGS: 4301 18:17:26 -1387.504436 0.0462 BFGS: 4302 18:17:26 -1387.716397 0.0011 BFGS: 4303 18:17:26 -1387.711339 0.0011 BFGS: 4304 18:17:26 -1387.494167 0.0462 BFGS: 4305 18:17:26 -1387.706199 0.0011 BFGS: 4306 18:17:27 -1387.701219 0.0011 BFGS: 4307 18:17:27 -1387.484056 0.0462 BFGS: 4308 18:17:27 -1387.696152 0.0011 BFGS: 4309 18:17:27 -1387.691245 0.0010 BFGS: 4310 18:17:27 -1387.474085 0.0462 BFGS: 4311 18:17:27 -1387.686250 0.0010 BFGS: 4312 18:17:27 -1387.681413 0.0010 BFGS: 4313 18:17:27 -1387.464258 0.0462 BFGS: 4314 18:17:27 -1387.676498 0.0010 BFGS: 4315 18:17:28 -1387.671725 0.0010 BFGS: 4316 18:17:28 -1387.454577 0.0462 BFGS: 4317 18:17:28 -1387.666876 0.0010 BFGS: 4318 18:17:28 -1387.662176 0.0010 BFGS: 4319 18:17:28 -1387.445035 0.0463 BFGS: 4320 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18:17:33 -1387.523796 0.0461 BFGS: 4371 18:17:33 -1387.735627 0.0011 BFGS: 4372 18:17:34 -1387.730427 0.0011 BFGS: 4373 18:17:34 -1387.513249 0.0462 BFGS: 4374 18:17:34 -1387.725146 0.0011 BFGS: 4375 18:17:34 -1387.720032 0.0011 BFGS: 4376 18:17:34 -1387.502859 0.0462 BFGS: 4377 18:17:34 -1387.714823 0.0011 BFGS: 4378 18:17:34 -1387.709778 0.0011 BFGS: 4379 18:17:34 -1387.484999 0.0007 BFGS: 4380 18:17:34 -1387.267870 0.0465 BFGS: 4381 18:17:35 -1387.489158 0.0462 BFGS: 4382 18:17:35 -1387.706327 0.0011 BFGS: 4383 18:17:35 -1387.701230 0.0011 BFGS: 4384 18:17:35 -1387.484069 0.0462 BFGS: 4385 18:17:35 -1387.696167 0.0011 BFGS: 4386 18:17:35 -1387.691251 0.0010 BFGS: 4387 18:17:35 -1387.474097 0.0462 BFGS: 4388 18:17:35 -1387.686261 0.0010 BFGS: 4389 18:17:35 -1387.681424 0.0010 BFGS: 4390 18:17:36 -1387.456650 0.0007 BFGS: 4391 18:17:36 -1387.239522 0.0465 BFGS: 4392 18:17:36 -1387.461028 0.0462 BFGS: 4393 18:17:36 -1387.678173 0.0010 BFGS: 4394 18:17:36 -1387.673282 0.0010 BFGS: 4395 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18:26:47 -1387.566237 0.0009 BFGS: 9671 18:26:47 -1387.566237 0.0009 BFGS: 9672 18:26:47 -1387.566228 0.0009 BFGS: 9673 18:26:47 -1387.566237 0.0009 BFGS: 9674 18:26:47 -1387.566236 0.0009 BFGS: 9675 18:26:48 -1387.566228 0.0009 BFGS: 9676 18:26:48 -1387.566237 0.0009 BFGS: 9677 18:26:48 -1387.566236 0.0009 BFGS: 9678 18:26:48 -1387.566228 0.0009 BFGS: 9679 18:26:48 -1387.566237 0.0009 BFGS: 9680 18:26:48 -1387.566236 0.0009 BFGS: 9681 18:26:48 -1387.566228 0.0009 BFGS: 9682 18:26:48 -1387.566237 0.0009 BFGS: 9683 18:26:48 -1387.566236 0.0009 BFGS: 9684 18:26:49 -1387.566228 0.0009 BFGS: 9685 18:26:49 -1387.566237 0.0009 BFGS: 9686 18:26:49 -1387.566236 0.0009 BFGS: 9687 18:26:49 -1387.566228 0.0009 BFGS: 9688 18:26:49 -1387.566237 0.0009 BFGS: 9689 18:26:49 -1387.566236 0.0009 BFGS: 9690 18:26:49 -1387.566228 0.0009 BFGS: 9691 18:26:49 -1387.566237 0.0009 BFGS: 9692 18:26:49 -1387.566236 0.0009 BFGS: 9693 18:26:49 -1387.566228 0.0009 BFGS: 9694 18:26:50 -1387.573853 0.0461 BFGS: 9695 18:26:50 -1387.566228 0.0009 BFGS: 9696 18:26:50 -1387.566228 0.0009 BFGS: 9697 18:26:50 -1387.566232 0.0009 BFGS: 9698 18:26:50 -1387.566228 0.0009 BFGS: 9699 18:26:50 -1387.566237 0.0009 BFGS: 9700 18:26:50 -1387.566229 0.0009 BFGS: 9701 18:26:50 -1387.566237 0.0009 BFGS: 9702 18:26:50 -1387.566237 0.0009 BFGS: 9703 18:26:51 -1387.566228 0.0009 BFGS: 9704 18:26:51 -1387.566237 0.0009 BFGS: 9705 18:26:51 -1387.566237 0.0009 BFGS: 9706 18:26:51 -1387.566228 0.0009 BFGS: 9707 18:26:51 -1387.566237 0.0009 BFGS: 9708 18:26:51 -1387.566237 0.0009 BFGS: 9709 18:26:51 -1387.566228 0.0009 BFGS: 9710 18:26:51 -1387.566237 0.0009 BFGS: 9711 18:26:51 -1387.566237 0.0009 BFGS: 9712 18:26:51 -1387.566228 0.0009 BFGS: 9713 18:26:52 -1387.566237 0.0009 BFGS: 9714 18:26:52 -1387.566237 0.0009 BFGS: 9715 18:26:52 -1387.566228 0.0009 BFGS: 9716 18:26:52 -1387.566237 0.0009 BFGS: 9717 18:26:52 -1387.566237 0.0009 BFGS: 9718 18:26:52 -1387.566228 0.0009 BFGS: 9719 18:26:52 -1387.566237 0.0009 BFGS: 9720 18:26:52 -1387.566237 0.0009 BFGS: 9721 18:26:52 -1387.566228 0.0009 BFGS: 9722 18:26:53 -1387.566237 0.0009 BFGS: 9723 18:26:53 -1387.566237 0.0009 BFGS: 9724 18:26:53 -1387.566228 0.0009 BFGS: 9725 18:26:53 -1387.566237 0.0009 BFGS: 9726 18:26:53 -1387.566237 0.0009 BFGS: 9727 18:26:53 -1387.566228 0.0009 BFGS: 9728 18:26:53 -1387.566237 0.0009 BFGS: 9729 18:26:53 -1387.566236 0.0009 BFGS: 9730 18:26:53 -1387.566228 0.0009 BFGS: 9731 18:26:53 -1387.566237 0.0009 BFGS: 9732 18:26:54 -1387.566236 0.0009 BFGS: 9733 18:26:54 -1387.566228 0.0009 BFGS: 9734 18:26:54 -1387.566237 0.0009 BFGS: 9735 18:26:54 -1387.566236 0.0009 BFGS: 9736 18:26:54 -1387.566228 0.0009 BFGS: 9737 18:26:54 -1387.566237 0.0009 BFGS: 9738 18:26:54 -1387.566236 0.0009 BFGS: 9739 18:26:54 -1387.566228 0.0009 BFGS: 9740 18:26:54 -1387.566237 0.0009 BFGS: 9741 18:26:55 -1387.566236 0.0009 BFGS: 9742 18:26:55 -1387.566228 0.0009 BFGS: 9743 18:26:55 -1387.566237 0.0009 BFGS: 9744 18:26:55 -1387.566236 0.0009 BFGS: 9745 18:26:55 -1387.566228 0.0009 BFGS: 9746 18:26:55 -1387.566237 0.0009 BFGS: 9747 18:26:55 -1387.566236 0.0009 BFGS: 9748 18:26:55 -1387.566228 0.0009 BFGS: 9749 18:26:55 -1387.573853 0.0461 BFGS: 9750 18:26:55 -1387.566228 0.0009 BFGS: 9751 18:26:56 -1387.566228 0.0009 BFGS: 9752 18:26:56 -1387.566232 0.0009 BFGS: 9753 18:26:56 -1387.566228 0.0009 BFGS: 9754 18:26:56 -1387.566237 0.0009 BFGS: 9755 18:26:56 -1387.566229 0.0009 BFGS: 9756 18:26:56 -1387.566237 0.0009 BFGS: 9757 18:26:56 -1387.566237 0.0009 BFGS: 9758 18:26:56 -1387.566228 0.0009 BFGS: 9759 18:26:56 -1387.566237 0.0009 BFGS: 9760 18:26:57 -1387.566237 0.0009 BFGS: 9761 18:26:57 -1387.566228 0.0009 BFGS: 9762 18:26:57 -1387.566237 0.0009 BFGS: 9763 18:26:57 -1387.566237 0.0009 BFGS: 9764 18:26:57 -1387.566228 0.0009 BFGS: 9765 18:26:57 -1387.566237 0.0009 BFGS: 9766 18:26:57 -1387.566237 0.0009 BFGS: 9767 18:26:57 -1387.566228 0.0009 BFGS: 9768 18:26:57 -1387.566237 0.0009 BFGS: 9769 18:26:57 -1387.566237 0.0009 BFGS: 9770 18:26:58 -1387.566228 0.0009 BFGS: 9771 18:26:58 -1387.566237 0.0009 BFGS: 9772 18:26:58 -1387.566237 0.0009 BFGS: 9773 18:26:58 -1387.566228 0.0009 BFGS: 9774 18:26:58 -1387.566237 0.0009 BFGS: 9775 18:26:58 -1387.566237 0.0009 BFGS: 9776 18:26:58 -1387.566228 0.0009 BFGS: 9777 18:26:58 -1387.566237 0.0009 BFGS: 9778 18:26:58 -1387.566237 0.0009 BFGS: 9779 18:26:59 -1387.566228 0.0009 BFGS: 9780 18:26:59 -1387.566237 0.0009 BFGS: 9781 18:26:59 -1387.566237 0.0009 BFGS: 9782 18:26:59 -1387.566228 0.0009 BFGS: 9783 18:26:59 -1387.566237 0.0009 BFGS: 9784 18:26:59 -1387.566236 0.0009 BFGS: 9785 18:26:59 -1387.566228 0.0009 BFGS: 9786 18:26:59 -1387.566237 0.0009 BFGS: 9787 18:26:59 -1387.566236 0.0009 BFGS: 9788 18:26:59 -1387.566228 0.0009 BFGS: 9789 18:27:00 -1387.566237 0.0009 BFGS: 9790 18:27:00 -1387.566236 0.0009 BFGS: 9791 18:27:00 -1387.566228 0.0009 BFGS: 9792 18:27:00 -1387.566237 0.0009 BFGS: 9793 18:27:00 -1387.566236 0.0009 BFGS: 9794 18:27:00 -1387.566228 0.0009 BFGS: 9795 18:27:00 -1387.566237 0.0009 BFGS: 9796 18:27:00 -1387.566236 0.0009 BFGS: 9797 18:27:00 -1387.566228 0.0009 BFGS: 9798 18:27:01 -1387.566237 0.0009 BFGS: 9799 18:27:01 -1387.566236 0.0009 BFGS: 9800 18:27:01 -1387.566228 0.0009 BFGS: 9801 18:27:01 -1387.566237 0.0009 BFGS: 9802 18:27:01 -1387.566236 0.0009 BFGS: 9803 18:27:01 -1387.566228 0.0009 BFGS: 9804 18:27:01 -1387.573853 0.0461 BFGS: 9805 18:27:01 -1387.566228 0.0009 BFGS: 9806 18:27:01 -1387.566228 0.0009 BFGS: 9807 18:27:01 -1387.566232 0.0009 BFGS: 9808 18:27:02 -1387.566228 0.0009 BFGS: 9809 18:27:02 -1387.566237 0.0009 BFGS: 9810 18:27:02 -1387.566229 0.0009 BFGS: 9811 18:27:02 -1387.566237 0.0009 BFGS: 9812 18:27:02 -1387.566237 0.0009 BFGS: 9813 18:27:02 -1387.566228 0.0009 BFGS: 9814 18:27:02 -1387.566237 0.0009 BFGS: 9815 18:27:02 -1387.566237 0.0009 BFGS: 9816 18:27:02 -1387.566228 0.0009 BFGS: 9817 18:27:02 -1387.566237 0.0009 BFGS: 9818 18:27:03 -1387.566237 0.0009 BFGS: 9819 18:27:03 -1387.566228 0.0009 BFGS: 9820 18:27:03 -1387.566237 0.0009 BFGS: 9821 18:27:03 -1387.566237 0.0009 BFGS: 9822 18:27:03 -1387.566228 0.0009 BFGS: 9823 18:27:03 -1387.566237 0.0009 BFGS: 9824 18:27:03 -1387.566237 0.0009 BFGS: 9825 18:27:03 -1387.566228 0.0009 BFGS: 9826 18:27:03 -1387.566237 0.0009 BFGS: 9827 18:27:04 -1387.566237 0.0009 BFGS: 9828 18:27:04 -1387.566228 0.0009 BFGS: 9829 18:27:04 -1387.566237 0.0009 BFGS: 9830 18:27:04 -1387.566237 0.0009 BFGS: 9831 18:27:04 -1387.566228 0.0009 BFGS: 9832 18:27:04 -1387.566237 0.0009 BFGS: 9833 18:27:04 -1387.566237 0.0009 BFGS: 9834 18:27:04 -1387.566228 0.0009 BFGS: 9835 18:27:04 -1387.566237 0.0009 BFGS: 9836 18:27:04 -1387.566237 0.0009 BFGS: 9837 18:27:05 -1387.566228 0.0009 BFGS: 9838 18:27:05 -1387.566237 0.0009 BFGS: 9839 18:27:05 -1387.566236 0.0009 BFGS: 9840 18:27:05 -1387.566228 0.0009 BFGS: 9841 18:27:05 -1387.566237 0.0009 BFGS: 9842 18:27:05 -1387.566236 0.0009 BFGS: 9843 18:27:05 -1387.566228 0.0009 BFGS: 9844 18:27:05 -1387.566237 0.0009 BFGS: 9845 18:27:05 -1387.566236 0.0009 BFGS: 9846 18:27:06 -1387.566228 0.0009 BFGS: 9847 18:27:06 -1387.566237 0.0009 BFGS: 9848 18:27:06 -1387.566236 0.0009 BFGS: 9849 18:27:06 -1387.566228 0.0009 BFGS: 9850 18:27:06 -1387.566237 0.0009 BFGS: 9851 18:27:06 -1387.566236 0.0009 BFGS: 9852 18:27:06 -1387.566228 0.0009 BFGS: 9853 18:27:06 -1387.566237 0.0009 BFGS: 9854 18:27:06 -1387.566236 0.0009 BFGS: 9855 18:27:06 -1387.566228 0.0009 BFGS: 9856 18:27:07 -1387.566237 0.0009 BFGS: 9857 18:27:07 -1387.566236 0.0009 BFGS: 9858 18:27:07 -1387.566228 0.0009 BFGS: 9859 18:27:07 -1387.566237 0.0009 BFGS: 9860 18:27:07 -1387.573853 0.0461 BFGS: 9861 18:27:07 -1387.566232 0.0009 BFGS: 9862 18:27:07 -1387.566224 0.0009 BFGS: 9863 18:27:07 -1387.566232 0.0009 BFGS: 9864 18:27:07 -1387.566228 0.0009 BFGS: 9865 18:27:08 -1387.566237 0.0009 BFGS: 9866 18:27:08 -1387.566229 0.0009 BFGS: 9867 18:27:08 -1387.566237 0.0009 BFGS: 9868 18:27:08 -1387.566237 0.0009 BFGS: 9869 18:27:08 -1387.566228 0.0009 BFGS: 9870 18:27:08 -1387.566237 0.0009 BFGS: 9871 18:27:08 -1387.566237 0.0009 BFGS: 9872 18:27:08 -1387.566228 0.0009 BFGS: 9873 18:27:08 -1387.566237 0.0009 BFGS: 9874 18:27:08 -1387.566237 0.0009 BFGS: 9875 18:27:09 -1387.566228 0.0009 BFGS: 9876 18:27:09 -1387.566237 0.0009 BFGS: 9877 18:27:09 -1387.566237 0.0009 BFGS: 9878 18:27:09 -1387.566228 0.0009 BFGS: 9879 18:27:09 -1387.566237 0.0009 BFGS: 9880 18:27:09 -1387.566237 0.0009 BFGS: 9881 18:27:09 -1387.566228 0.0009 BFGS: 9882 18:27:09 -1387.566237 0.0009 BFGS: 9883 18:27:09 -1387.566237 0.0009 BFGS: 9884 18:27:10 -1387.566228 0.0009 BFGS: 9885 18:27:10 -1387.566237 0.0009 BFGS: 9886 18:27:10 -1387.566237 0.0009 BFGS: 9887 18:27:10 -1387.566228 0.0009 BFGS: 9888 18:27:10 -1387.566237 0.0009 BFGS: 9889 18:27:10 -1387.566237 0.0009 BFGS: 9890 18:27:10 -1387.566228 0.0009 BFGS: 9891 18:27:10 -1387.566237 0.0009 BFGS: 9892 18:27:10 -1387.566236 0.0009 BFGS: 9893 18:27:10 -1387.566228 0.0009 BFGS: 9894 18:27:11 -1387.566237 0.0009 BFGS: 9895 18:27:11 -1387.566236 0.0009 BFGS: 9896 18:27:11 -1387.566228 0.0009 BFGS: 9897 18:27:11 -1387.566237 0.0009 BFGS: 9898 18:27:11 -1387.566236 0.0009 BFGS: 9899 18:27:11 -1387.566228 0.0009 BFGS: 9900 18:27:11 -1387.566237 0.0009 BFGS: 9901 18:27:11 -1387.566236 0.0009 BFGS: 9902 18:27:11 -1387.566228 0.0009 BFGS: 9903 18:27:11 -1387.566237 0.0009 BFGS: 9904 18:27:12 -1387.566236 0.0009 BFGS: 9905 18:27:12 -1387.566228 0.0009 BFGS: 9906 18:27:12 -1387.566237 0.0009 BFGS: 9907 18:27:12 -1387.566236 0.0009 BFGS: 9908 18:27:12 -1387.566228 0.0009 BFGS: 9909 18:27:12 -1387.566237 0.0009 BFGS: 9910 18:27:12 -1387.566236 0.0009 BFGS: 9911 18:27:12 -1387.566228 0.0009 BFGS: 9912 18:27:12 -1387.566237 0.0009 BFGS: 9913 18:27:13 -1387.566236 0.0009 BFGS: 9914 18:27:13 -1387.566228 0.0009 BFGS: 9915 18:27:13 -1387.573853 0.0461 BFGS: 9916 18:27:13 -1387.566228 0.0009 BFGS: 9917 18:27:13 -1387.566228 0.0009 BFGS: 9918 18:27:13 -1387.566232 0.0009 BFGS: 9919 18:27:13 -1387.566228 0.0009 BFGS: 9920 18:27:13 -1387.566237 0.0009 BFGS: 9921 18:27:13 -1387.566229 0.0009 BFGS: 9922 18:27:13 -1387.566237 0.0009 BFGS: 9923 18:27:14 -1387.566237 0.0009 BFGS: 9924 18:27:14 -1387.566228 0.0009 BFGS: 9925 18:27:14 -1387.566237 0.0009 BFGS: 9926 18:27:14 -1387.566237 0.0009 BFGS: 9927 18:27:14 -1387.566228 0.0009 BFGS: 9928 18:27:14 -1387.566237 0.0009 BFGS: 9929 18:27:14 -1387.566237 0.0009 BFGS: 9930 18:27:14 -1387.566228 0.0009 BFGS: 9931 18:27:14 -1387.566237 0.0009 BFGS: 9932 18:27:15 -1387.566237 0.0009 BFGS: 9933 18:27:15 -1387.566228 0.0009 BFGS: 9934 18:27:15 -1387.566237 0.0009 BFGS: 9935 18:27:15 -1387.566237 0.0009 BFGS: 9936 18:27:15 -1387.566228 0.0009 BFGS: 9937 18:27:15 -1387.566237 0.0009 BFGS: 9938 18:27:15 -1387.566237 0.0009 BFGS: 9939 18:27:15 -1387.566228 0.0009 BFGS: 9940 18:27:15 -1387.566237 0.0009 BFGS: 9941 18:27:15 -1387.566237 0.0009 BFGS: 9942 18:27:16 -1387.566228 0.0009 BFGS: 9943 18:27:16 -1387.566237 0.0009 BFGS: 9944 18:27:16 -1387.566237 0.0009 BFGS: 9945 18:27:16 -1387.566228 0.0009 BFGS: 9946 18:27:16 -1387.566237 0.0009 BFGS: 9947 18:27:16 -1387.566236 0.0009 BFGS: 9948 18:27:16 -1387.566228 0.0009 BFGS: 9949 18:27:16 -1387.566237 0.0009 BFGS: 9950 18:27:16 -1387.566236 0.0009 BFGS: 9951 18:27:16 -1387.566228 0.0009 BFGS: 9952 18:27:17 -1387.566237 0.0009 BFGS: 9953 18:27:17 -1387.566236 0.0009 BFGS: 9954 18:27:17 -1387.566228 0.0009 BFGS: 9955 18:27:17 -1387.566237 0.0009 BFGS: 9956 18:27:17 -1387.566236 0.0009 BFGS: 9957 18:27:17 -1387.566228 0.0009 BFGS: 9958 18:27:17 -1387.566237 0.0009 BFGS: 9959 18:27:17 -1387.566236 0.0009 BFGS: 9960 18:27:17 -1387.566228 0.0009 BFGS: 9961 18:27:18 -1387.566237 0.0009 BFGS: 9962 18:27:18 -1387.566236 0.0009 BFGS: 9963 18:27:18 -1387.566228 0.0009 BFGS: 9964 18:27:18 -1387.566237 0.0009 BFGS: 9965 18:27:18 -1387.566236 0.0009 BFGS: 9966 18:27:18 -1387.566228 0.0009 BFGS: 9967 18:27:18 -1387.566237 0.0009 BFGS: 9968 18:27:18 -1387.566236 0.0009 BFGS: 9969 18:27:18 -1387.566228 0.0009 BFGS: 9970 18:27:18 -1387.573853 0.0461 BFGS: 9971 18:27:19 -1387.566228 0.0009 BFGS: 9972 18:27:19 -1387.566228 0.0009 BFGS: 9973 18:27:19 -1387.566232 0.0009 BFGS: 9974 18:27:19 -1387.566228 0.0009 BFGS: 9975 18:27:19 -1387.566237 0.0009 BFGS: 9976 18:27:19 -1387.566229 0.0009 BFGS: 9977 18:27:19 -1387.566237 0.0009 BFGS: 9978 18:27:19 -1387.566237 0.0009 BFGS: 9979 18:27:19 -1387.566228 0.0009 BFGS: 9980 18:27:20 -1387.566237 0.0009 BFGS: 9981 18:27:20 -1387.566237 0.0009 BFGS: 9982 18:27:20 -1387.566228 0.0009 BFGS: 9983 18:27:20 -1387.566237 0.0009 BFGS: 9984 18:27:20 -1387.566237 0.0009 BFGS: 9985 18:27:20 -1387.566228 0.0009 BFGS: 9986 18:27:20 -1387.566237 0.0009 BFGS: 9987 18:27:20 -1387.566237 0.0009 BFGS: 9988 18:27:20 -1387.566228 0.0009 BFGS: 9989 18:27:20 -1387.566237 0.0009 BFGS: 9990 18:27:21 -1387.566237 0.0009 BFGS: 9991 18:27:21 -1387.566228 0.0009 BFGS: 9992 18:27:21 -1387.566237 0.0009 BFGS: 9993 18:27:21 -1387.566237 0.0009 BFGS: 9994 18:27:21 -1387.566228 0.0009 BFGS: 9995 18:27:21 -1387.566237 0.0009 BFGS: 9996 18:27:21 -1387.566237 0.0009 BFGS: 9997 18:27:21 -1387.566228 0.0009 BFGS: 9998 18:27:21 -1387.566237 0.0009 BFGS: 9999 18:27:22 -1387.566237 0.0009 BFGS: 10000 18:27:22 -1387.566228 0.0009 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.139089007937148e-06 eV/Angstrom Maximum stress component: 6.723316272861961e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.88292944e-30 0.00000000e+00] [4.04117159e-30 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.04479566e-30] [5.00000000e-01 2.42215680e-30 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.16357852e-01 9.16357852e-01 9.16357852e-01] [8.36421483e-02 5.83642148e-01 4.16357852e-01] [5.83642148e-01 4.16357852e-01 8.36421483e-02] [4.16357852e-01 8.36421483e-02 5.83642148e-01] [6.66357852e-01 1.66357852e-01 8.33642148e-01] [3.33642148e-01 3.33642148e-01 3.33642148e-01] [1.66357852e-01 8.33642148e-01 6.66357852e-01] [8.33642148e-01 6.66357852e-01 1.66357852e-01] [1.66357852e-01 6.66357852e-01 8.33642148e-01] [6.66357852e-01 8.33642148e-01 1.66357852e-01] [8.33642148e-01 1.66357852e-01 6.66357852e-01] [5.83642148e-01 8.36421483e-02 4.16357852e-01] [8.36421483e-02 4.16357852e-01 5.83642148e-01] [4.16357852e-01 5.83642148e-01 8.36421483e-02] [9.16357852e-01 4.16357852e-01 4.16357852e-01] [8.36421483e-02 8.36421483e-02 9.16357852e-01] [5.83642148e-01 9.16357852e-01 5.83642148e-01] [6.66357852e-01 6.66357852e-01 3.33642148e-01] [3.33642148e-01 8.33642148e-01 8.33642148e-01] [1.66357852e-01 3.33642148e-01 1.66357852e-01] [1.66357852e-01 1.66357852e-01 3.33642148e-01] [6.66357852e-01 3.33642148e-01 6.66357852e-01] [5.83642148e-01 5.83642148e-01 9.16357852e-01] [8.36421483e-02 9.16357852e-01 8.36421483e-02] [4.16357852e-01 9.16357852e-01 4.16357852e-01] [9.16357852e-01 8.36421483e-02 8.36421483e-02] [8.33642148e-01 3.33642148e-01 8.33642148e-01] [3.33642148e-01 6.66357852e-01 6.66357852e-01] [3.33642148e-01 1.66357852e-01 1.66357852e-01] [9.16357852e-01 5.83642148e-01 5.83642148e-01] [4.16357852e-01 4.16357852e-01 9.16357852e-01] [8.33642148e-01 8.33642148e-01 3.33642148e-01] [4.49329952e-01 4.49329952e-01 3.04859638e-01] [5.50670048e-01 5.06700485e-02 8.04859638e-01] [5.06700485e-02 9.49329952e-01 6.95140362e-01] [9.49329952e-01 5.50670048e-01 1.95140362e-01] [3.04859638e-01 4.49329952e-01 4.49329952e-01] [8.04859638e-01 5.50670048e-01 5.06700485e-02] [6.95140362e-01 5.06700485e-02 9.49329952e-01] [1.95140362e-01 9.49329952e-01 5.50670048e-01] [4.49329952e-01 3.04859638e-01 4.49329952e-01] [5.06700485e-02 8.04859638e-01 5.50670048e-01] [9.49329952e-01 6.95140362e-01 5.06700485e-02] [5.50670048e-01 1.95140362e-01 9.49329952e-01] [1.99329952e-01 6.99329952e-01 4.45140362e-01] [8.00670048e-01 8.00670048e-01 9.45140362e-01] [6.99329952e-01 3.00670048e-01 5.48596380e-02] [3.00670048e-01 1.99329952e-01 5.54859638e-01] [1.99329952e-01 5.54859638e-01 3.00670048e-01] [3.00670048e-01 5.48596380e-02 6.99329952e-01] [8.00670048e-01 9.45140362e-01 8.00670048e-01] [6.99329952e-01 4.45140362e-01 1.99329952e-01] [5.48596380e-02 6.99329952e-01 3.00670048e-01] [5.54859638e-01 3.00670048e-01 1.99329952e-01] [4.45140362e-01 1.99329952e-01 6.99329952e-01] [9.45140362e-01 8.00670048e-01 8.00670048e-01] [6.99329952e-01 1.99329952e-01 4.45140362e-01] [1.99329952e-01 3.00670048e-01 5.54859638e-01] [3.00670048e-01 6.99329952e-01 5.48596380e-02] [4.45140362e-01 6.99329952e-01 1.99329952e-01] [5.54859638e-01 1.99329952e-01 3.00670048e-01] [5.48596380e-02 3.00670048e-01 6.99329952e-01] [1.99329952e-01 4.45140362e-01 6.99329952e-01] [3.00670048e-01 5.54859638e-01 1.99329952e-01] [6.99329952e-01 5.48596380e-02 3.00670048e-01] [5.06700485e-02 5.50670048e-01 8.04859638e-01] [5.50670048e-01 9.49329952e-01 1.95140362e-01] [9.49329952e-01 5.06700485e-02 6.95140362e-01] [5.06700485e-02 6.95140362e-01 9.49329952e-01] [9.49329952e-01 1.95140362e-01 5.50670048e-01] [5.50670048e-01 8.04859638e-01 5.06700485e-02] [1.95140362e-01 5.50670048e-01 9.49329952e-01] [6.95140362e-01 9.49329952e-01 5.06700485e-02] [8.04859638e-01 5.06700485e-02 5.50670048e-01] [4.49329952e-01 9.49329952e-01 8.04859638e-01] [5.50670048e-01 5.50670048e-01 3.04859638e-01] [5.06700485e-02 4.49329952e-01 1.95140362e-01] [3.04859638e-01 9.49329952e-01 9.49329952e-01] [6.95140362e-01 5.50670048e-01 4.49329952e-01] [1.95140362e-01 4.49329952e-01 5.06700485e-02] [4.49329952e-01 8.04859638e-01 9.49329952e-01] [5.06700485e-02 3.04859638e-01 5.06700485e-02] [5.50670048e-01 6.95140362e-01 4.49329952e-01] [1.99329952e-01 1.99329952e-01 9.45140362e-01] [8.00670048e-01 3.00670048e-01 4.45140362e-01] [6.99329952e-01 8.00670048e-01 5.54859638e-01] [1.99329952e-01 5.48596380e-02 8.00670048e-01] [8.00670048e-01 4.45140362e-01 3.00670048e-01] [6.99329952e-01 9.45140362e-01 6.99329952e-01] [5.48596380e-02 1.99329952e-01 8.00670048e-01] [5.54859638e-01 8.00670048e-01 6.99329952e-01] [9.45140362e-01 3.00670048e-01 3.00670048e-01] [6.99329952e-01 6.99329952e-01 9.45140362e-01] [1.99329952e-01 8.00670048e-01 5.48596380e-02] [5.54859638e-01 6.99329952e-01 8.00670048e-01] [5.48596380e-02 8.00670048e-01 1.99329952e-01] [1.99329952e-01 9.45140362e-01 1.99329952e-01] [6.99329952e-01 5.54859638e-01 8.00670048e-01] [5.06700485e-02 5.06700485e-02 3.04859638e-01] [5.50670048e-01 4.49329952e-01 6.95140362e-01] [5.06700485e-02 1.95140362e-01 4.49329952e-01] [5.50670048e-01 3.04859638e-01 5.50670048e-01] [1.95140362e-01 5.06700485e-02 4.49329952e-01] [6.95140362e-01 4.49329952e-01 5.50670048e-01] [9.49329952e-01 4.49329952e-01 8.04859638e-01] [4.49329952e-01 5.50670048e-01 6.95140362e-01] [8.04859638e-01 4.49329952e-01 9.49329952e-01] [3.04859638e-01 5.50670048e-01 5.50670048e-01] [9.49329952e-01 3.04859638e-01 9.49329952e-01] [4.49329952e-01 6.95140362e-01 5.50670048e-01] [3.00670048e-01 8.00670048e-01 4.45140362e-01] [8.00670048e-01 1.99329952e-01 5.48596380e-02] [8.00670048e-01 5.48596380e-02 1.99329952e-01] [3.00670048e-01 9.45140362e-01 3.00670048e-01] [9.45140362e-01 1.99329952e-01 1.99329952e-01] [4.45140362e-01 8.00670048e-01 3.00670048e-01] [8.00670048e-01 6.99329952e-01 5.54859638e-01] [9.45140362e-01 6.99329952e-01 6.99329952e-01] [8.00670048e-01 5.54859638e-01 6.99329952e-01] [4.49329952e-01 5.06700485e-02 1.95140362e-01] [4.49329952e-01 1.95140362e-01 5.06700485e-02] [3.04859638e-01 5.06700485e-02 5.06700485e-02] [9.49329952e-01 9.49329952e-01 3.04859638e-01] [8.04859638e-01 9.49329952e-01 4.49329952e-01] [9.49329952e-01 8.04859638e-01 4.49329952e-01] [3.00670048e-01 3.00670048e-01 9.45140362e-01] [3.00670048e-01 4.45140362e-01 8.00670048e-01] [4.45140362e-01 3.00670048e-01 8.00670048e-01]] cellpar = Cell([[34.214769140475354, 2.5373750097808437e-30, -6.5041765727045425e-31], [-1.0218184850981425e-31, 34.214769140475354, 8.591487771837066e-17], [2.1513633219425836e-32, 8.591487771836927e-17, 34.214769140475354]]) forces = [[-5.62306120e-31 5.62306120e-31 1.41197684e-48] [-1.68691836e-30 -5.06075508e-30 -1.12461224e-30] [-1.12461224e-30 -1.68691836e-30 5.62306120e-31] [-1.12461224e-30 -6.74767344e-30 -2.24922448e-30] [-1.12461224e-30 3.37383672e-30 5.06075508e-30] [ 2.81153060e-30 1.12461224e-30 8.99689792e-30] [ 1.12461224e-30 2.81153060e-30 5.34190814e-30] [-2.03236609e-63 2.81153060e-30 1.01215102e-29] [-8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 8.96611709e-07] [-8.96611709e-07 8.96611709e-07 8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 8.96611709e-07] [-8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 8.96611709e-07] [-8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 8.96611709e-07] [-8.96611709e-07 8.96611709e-07 8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 8.96611709e-07] [-8.96611709e-07 8.96611709e-07 -8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 8.96611709e-07] [-8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [-8.96611709e-07 8.96611709e-07 8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [-8.96611709e-07 8.96611709e-07 8.96611709e-07] [-8.96611709e-07 -8.96611709e-07 -8.96611709e-07] [ 8.96611709e-07 8.96611709e-07 8.96611709e-07] [-1.13908901e-06 -1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 1.13908901e-06 -1.77038086e-07] [ 1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 1.13908901e-06] [-1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 -1.13908901e-06 1.13908901e-06] [-1.13908901e-06 1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [ 1.13908901e-06 1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 1.77038086e-07] [-1.13908901e-06 1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 -1.77038086e-07 1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [ 1.77038086e-07 -1.13908901e-06 1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 1.13908901e-06 1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 1.77038086e-07] [-1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [ 1.77038086e-07 -1.13908901e-06 1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 1.13908901e-06 -1.77038086e-07] [ 1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 1.13908901e-06] [-1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 -1.13908901e-06 1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [ 1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 -1.13908901e-06 1.13908901e-06] [-1.13908901e-06 1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [ 1.13908901e-06 1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 1.13908901e-06 1.77038086e-07] [-1.13908901e-06 1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 -1.77038086e-07 1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [ 1.77038086e-07 -1.13908901e-06 1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 1.13908901e-06 1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.77038086e-07 -1.13908901e-06 1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 -1.77038086e-07] [ 1.13908901e-06 -1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 1.13908901e-06] [-1.77038086e-07 1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 -1.13908901e-06 1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 1.77038086e-07] [-1.13908901e-06 1.13908901e-06 -1.77038086e-07] [ 1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 1.13908901e-06] [-1.13908901e-06 1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 -1.77038086e-07 1.13908901e-06] [ 1.13908901e-06 1.13908901e-06 -1.77038086e-07] [ 1.13908901e-06 -1.13908901e-06 1.77038086e-07] [ 1.13908901e-06 1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 -1.77038086e-07 1.13908901e-06] [-1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [-1.77038086e-07 1.13908901e-06 1.13908901e-06] [ 1.13908901e-06 -1.13908901e-06 1.77038086e-07] [-1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [ 1.13908901e-06 1.77038086e-07 -1.13908901e-06] [-1.13908901e-06 1.13908901e-06 -1.77038086e-07] [-1.13908901e-06 -1.77038086e-07 1.13908901e-06] [ 1.77038086e-07 1.13908901e-06 1.13908901e-06] [-1.13908901e-06 -1.13908901e-06 1.77038086e-07] [ 1.77038086e-07 -1.13908901e-06 -1.13908901e-06] [-1.13908901e-06 1.77038086e-07 -1.13908901e-06] [ 1.13908901e-06 1.13908901e-06 -1.77038086e-07] [ 1.13908901e-06 -1.77038086e-07 1.13908901e-06] [-1.77038086e-07 1.13908901e-06 1.13908901e-06]] stress = [-6.72331627e-06 -6.72331627e-06 -6.72331627e-06 -6.20123263e-22 -8.98487299e-34 -4.05620523e-50] energy per atom = -10.202692854982358 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0