element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:48:55 -2916.550862 33.8896 BFGS: 1 16:48:55 -2917.150822 33.7927 BFGS: 2 16:48:55 -2916.876072 33.6995 BFGS: 3 16:48:55 -2916.225862 33.6083 BFGS: 4 16:48:56 -2915.359407 33.5181 BFGS: 5 16:48:56 -2914.353505 33.4288 BFGS: 6 16:48:56 -2913.255070 33.3402 BFGS: 7 16:48:57 -2912.096532 33.2520 BFGS: 8 16:48:57 -2910.901066 33.1643 BFGS: 9 16:48:57 -2909.687573 33.0770 BFGS: 10 16:48:57 -2908.473345 32.9899 BFGS: 11 16:48:57 -2907.270103 32.9031 BFGS: 12 16:48:57 -2906.087247 32.8164 BFGS: 13 16:48:58 -2904.930793 32.7299 BFGS: 14 16:48:58 -2903.799994 32.6435 BFGS: 15 16:48:58 -2902.689047 32.5574 BFGS: 16 16:48:58 -2901.593196 32.4714 BFGS: 17 16:48:58 -2900.510982 32.3857 BFGS: 18 16:48:58 -2899.441417 32.3001 BFGS: 19 16:48:58 -2898.383369 32.2148 BFGS: 20 16:48:59 -2897.337084 32.1297 BFGS: 21 16:48:59 -2896.301520 32.0448 BFGS: 22 16:48:59 -2895.275780 31.9601 BFGS: 23 16:48:59 -2894.259497 31.8756 BFGS: 24 16:49:00 -2893.252684 31.7914 BFGS: 25 16:49:00 -2892.254603 31.7074 BFGS: 26 16:49:00 -2891.265003 31.6236 BFGS: 27 16:49:01 -2890.284378 31.5401 BFGS: 28 16:49:01 -2889.311298 31.4567 BFGS: 29 16:49:01 -2888.346637 31.3736 BFGS: 30 16:49:02 -2887.389536 31.2907 BFGS: 31 16:49:02 -2886.440019 31.2080 BFGS: 32 16:49:02 -2885.498492 31.1256 BFGS: 33 16:49:02 -2884.564142 31.0434 BFGS: 34 16:49:02 -2883.637301 30.9614 BFGS: 35 16:49:02 -2882.717270 30.8796 BFGS: 36 16:49:03 -2881.805054 30.7980 BFGS: 37 16:49:03 -2880.899812 30.7166 BFGS: 38 16:49:03 -2880.001300 30.6355 BFGS: 39 16:49:04 -2879.109932 30.5545 BFGS: 40 16:49:04 -2878.225737 30.4738 BFGS: 41 16:49:04 -2877.347893 30.3934 BFGS: 42 16:49:04 -2876.476880 30.3131 BFGS: 43 16:49:04 -2875.612643 30.2330 BFGS: 44 16:49:04 -2874.756509 30.1531 BFGS: 45 16:49:04 -2873.905237 30.0735 BFGS: 46 16:49:05 -2873.061471 29.9941 BFGS: 47 16:49:05 -2872.224230 29.9148 BFGS: 48 16:49:05 -2871.392925 29.8358 BFGS: 49 16:49:05 -2870.568756 29.7571 BFGS: 50 16:49:06 -2869.751126 29.6784 BFGS: 51 16:49:06 -2868.939278 29.6001 BFGS: 52 16:49:06 -2868.133984 29.5219 BFGS: 53 16:49:06 -2867.334865 29.4440 BFGS: 54 16:49:06 -2866.542164 29.3662 BFGS: 55 16:49:07 -2865.755389 29.2887 BFGS: 56 16:49:07 -2864.974682 29.2114 BFGS: 57 16:49:07 -2864.200481 29.1343 BFGS: 58 16:49:08 -2863.431748 29.0574 BFGS: 59 16:49:08 -2862.669313 28.9807 BFGS: 60 16:49:08 -2861.913377 28.9042 BFGS: 61 16:49:08 -2861.162954 28.8279 BFGS: 62 16:49:08 -2860.418383 28.7519 BFGS: 63 16:49:09 -2859.679542 28.6760 BFGS: 64 16:49:09 -2858.946961 28.6003 BFGS: 65 16:49:09 -2858.219376 28.5248 BFGS: 66 16:49:09 -2857.497274 28.4495 BFGS: 67 16:49:10 -2856.781596 28.3745 BFGS: 68 16:49:10 -2856.072078 28.2995 BFGS: 69 16:49:10 -2855.366806 28.2248 BFGS: 70 16:49:10 -2854.666959 28.1504 BFGS: 71 16:49:11 -2853.973363 28.0760 BFGS: 72 16:49:11 -2853.284199 28.0020 BFGS: 73 16:49:11 -2852.600293 27.9281 BFGS: 74 16:49:12 -2851.921326 27.8544 BFGS: 75 16:49:12 -2851.247587 27.7809 BFGS: 76 16:49:12 -2850.579051 27.7076 BFGS: 77 16:49:13 -2849.915235 27.6346 BFGS: 78 16:49:13 -2849.256459 27.5617 BFGS: 79 16:49:13 -2848.602542 27.4890 BFGS: 80 16:49:14 -2847.953284 27.4165 BFGS: 81 16:49:14 -2847.308795 27.3441 BFGS: 82 16:49:14 -2846.668892 27.2720 BFGS: 83 16:49:15 -2846.034029 27.2001 BFGS: 84 16:49:15 -2845.403511 27.1284 BFGS: 85 16:49:15 -2844.777133 27.0568 BFGS: 86 16:49:15 -2844.155319 26.9855 BFGS: 87 16:49:16 -2843.537726 26.9143 BFGS: 88 16:49:16 -2842.924473 26.8434 BFGS: 89 16:49:16 -2842.315148 26.7726 BFGS: 90 16:49:16 -2841.710024 26.7020 BFGS: 91 16:49:17 -2841.109159 26.6316 BFGS: 92 16:49:17 -2840.512003 26.5614 BFGS: 93 16:49:17 -2839.918751 26.4914 BFGS: 94 16:49:17 -2839.329354 26.4216 BFGS: 95 16:49:18 -2838.743734 26.3520 BFGS: 96 16:49:18 -2838.161872 26.2825 BFGS: 97 16:49:18 -2837.583305 26.2133 BFGS: 98 16:49:18 -2837.009187 26.1441 BFGS: 99 16:49:18 -2836.437683 26.0753 BFGS: 100 16:49:19 -2835.869808 26.0066 BFGS: 101 16:49:19 -2835.305624 25.9380 BFGS: 102 16:49:19 -2834.743984 25.8697 BFGS: 103 16:49:19 -2834.185698 25.8015 BFGS: 104 16:49:20 -2833.630467 25.7336 BFGS: 105 16:49:20 -2833.078621 25.6658 BFGS: 106 16:49:20 -2832.529374 25.5982 BFGS: 107 16:49:21 -2831.982930 25.5308 BFGS: 108 16:49:21 -2831.439209 25.4636 BFGS: 109 16:49:22 -2830.898456 25.3966 BFGS: 110 16:49:22 -2830.360245 25.3297 BFGS: 111 16:49:22 -2829.825104 25.2630 BFGS: 112 16:49:22 -2829.291975 25.1965 BFGS: 113 16:49:22 -2828.761258 25.1302 BFGS: 114 16:49:23 -2828.233557 25.0640 BFGS: 115 16:49:23 -2827.707504 24.9981 BFGS: 116 16:49:23 -2827.184282 24.9323 BFGS: 117 16:49:23 -2826.662673 24.8667 BFGS: 118 16:49:24 -2826.143469 24.8013 BFGS: 119 16:49:24 -2825.625618 24.7361 BFGS: 120 16:49:24 -2825.110221 24.6710 BFGS: 121 16:49:24 -2824.595878 24.6062 BFGS: 122 16:49:25 -2824.084322 24.5414 BFGS: 123 16:49:25 -2823.573926 24.4769 BFGS: 124 16:49:25 -2823.065272 24.4126 BFGS: 125 16:49:25 -2822.557965 24.3484 BFGS: 126 16:49:26 -2822.052158 24.2845 BFGS: 127 16:49:26 -2821.547143 24.2207 BFGS: 128 16:49:26 -2821.044919 24.1570 BFGS: 129 16:49:26 -2820.542911 24.0936 BFGS: 130 16:49:27 -2820.042093 24.0303 BFGS: 131 16:49:27 -2819.543115 23.9672 BFGS: 132 16:49:27 -2819.044880 23.9043 BFGS: 133 16:49:27 -2818.546765 23.8415 BFGS: 134 16:49:28 -2818.050400 23.7789 BFGS: 135 16:49:28 -2817.556362 23.7164 BFGS: 136 16:49:28 -2817.060778 23.6542 BFGS: 137 16:49:28 -2816.565826 23.5921 BFGS: 138 16:49:28 -2816.072219 23.5303 BFGS: 139 16:49:28 -2815.578096 23.4686 BFGS: 140 16:49:28 -2815.085217 23.4070 BFGS: 141 16:49:29 -2814.592567 23.3457 BFGS: 142 16:49:29 -2814.099696 23.2845 BFGS: 143 16:49:29 -2813.607381 23.2235 BFGS: 144 16:49:29 -2813.115619 23.1627 BFGS: 145 16:49:30 -2812.623134 23.1020 BFGS: 146 16:49:30 -2812.130732 23.0415 BFGS: 147 16:49:30 -2811.638869 22.9812 BFGS: 148 16:49:30 -2811.146332 22.9211 BFGS: 149 16:49:30 -2810.653261 22.8611 BFGS: 150 16:49:30 -2810.161349 22.8012 BFGS: 151 16:49:31 -2809.667453 22.7416 BFGS: 152 16:49:31 -2809.173492 22.6821 BFGS: 153 16:49:31 -2808.680079 22.6228 BFGS: 154 16:49:31 -2808.184701 22.5636 BFGS: 155 16:49:31 -2807.689280 22.5047 BFGS: 156 16:49:31 -2807.192869 22.4459 BFGS: 157 16:49:31 -2806.695288 22.3873 BFGS: 158 16:49:32 -2806.197154 22.3288 BFGS: 159 16:49:32 -2805.698147 22.2705 BFGS: 160 16:49:32 -2805.197696 22.2124 BFGS: 161 16:49:32 -2804.696584 22.1544 BFGS: 162 16:49:33 -2804.194781 22.0966 BFGS: 163 16:49:33 -2803.691390 22.0389 BFGS: 164 16:49:33 -2803.186686 21.9814 BFGS: 165 16:49:33 -2802.680344 21.9241 BFGS: 166 16:49:33 -2802.172340 21.8670 BFGS: 167 16:49:34 -2801.662836 21.8100 BFGS: 168 16:49:34 -2801.152174 21.7532 BFGS: 169 16:49:34 -2800.639213 21.6965 BFGS: 170 16:49:34 -2800.124796 21.6401 BFGS: 171 16:49:35 -2799.608599 21.5837 BFGS: 172 16:49:35 -2799.090345 21.5276 BFGS: 173 16:49:35 -2798.570347 21.7073 BFGS: 174 16:49:36 -2798.048220 21.6496 BFGS: 175 16:49:36 -2797.524841 21.5920 BFGS: 176 16:49:36 -2796.997952 21.5347 BFGS: 177 16:49:36 -2796.469351 21.4776 BFGS: 178 16:49:37 -2795.938281 21.4206 BFGS: 179 16:49:37 -2795.404763 21.3638 BFGS: 180 16:49:37 -2794.868999 21.3072 BFGS: 181 16:49:37 -2794.330471 21.2507 BFGS: 182 16:49:37 -2793.789720 21.1945 BFGS: 183 16:49:38 -2793.246404 21.1384 BFGS: 184 16:49:38 -2792.700620 21.0824 BFGS: 185 16:49:38 -2792.152136 21.0266 BFGS: 186 16:49:38 -2791.600766 20.9710 BFGS: 187 16:49:38 -2791.046100 20.9155 BFGS: 188 16:49:39 -2790.488594 20.8603 BFGS: 189 16:49:39 -2789.929102 20.8051 BFGS: 190 16:49:39 -2789.365177 20.7502 BFGS: 191 16:49:39 -2788.798989 20.6955 BFGS: 192 16:49:39 -2788.228636 20.6409 BFGS: 193 16:49:39 -2787.656178 20.5864 BFGS: 194 16:49:40 -2787.079959 20.5321 BFGS: 195 16:49:40 -2786.499895 20.4780 BFGS: 196 16:49:40 -2785.916833 20.4241 BFGS: 197 16:49:40 -2785.330168 20.3703 BFGS: 198 16:49:40 -2784.736166 18.3536 BFGS: 199 16:49:41 -2784.370795 18.3033 BFGS: 200 16:49:41 -2783.969707 18.2531 BFGS: 201 16:49:41 -2783.539125 18.2033 BFGS: 202 16:49:41 -2783.084234 18.1537 BFGS: 203 16:49:42 -2782.608043 18.1043 BFGS: 204 16:49:42 -2782.113983 18.0551 BFGS: 205 16:49:42 -2781.602825 18.0061 BFGS: 206 16:49:42 -2781.076540 17.9573 BFGS: 207 16:49:43 -2780.536325 17.9087 BFGS: 208 16:49:43 -2779.983633 17.8602 BFGS: 209 16:49:43 -2779.418535 17.8120 BFGS: 210 16:49:44 -2778.842630 17.7639 BFGS: 211 16:49:44 -2778.256132 17.7160 BFGS: 212 16:49:44 -2777.659744 17.6683 BFGS: 213 16:49:45 -2777.053421 17.6207 BFGS: 214 16:49:45 -2776.438366 17.5733 BFGS: 215 16:49:45 -2775.814108 17.5261 BFGS: 216 16:49:45 -2775.181950 17.4791 BFGS: 217 16:49:46 -2774.540903 17.4322 BFGS: 218 16:49:46 -2773.892716 17.3854 BFGS: 219 16:49:46 -2773.236208 17.3389 BFGS: 220 16:49:47 -2772.573050 17.2924 BFGS: 221 16:49:47 -2771.901879 17.2462 BFGS: 222 16:49:47 -2771.223886 17.2001 BFGS: 223 16:49:48 -2770.538559 17.1541 BFGS: 224 16:49:48 -2769.846658 17.1083 BFGS: 225 16:49:48 -2769.147402 17.0627 BFGS: 226 16:49:49 -2768.441779 17.0172 BFGS: 227 16:49:49 -2767.729548 16.9718 BFGS: 228 16:49:49 -2767.010223 16.9267 BFGS: 229 16:49:49 -2766.285485 16.8816 BFGS: 230 16:49:50 -2765.553465 16.8367 BFGS: 231 16:49:50 -2764.814944 16.7920 BFGS: 232 16:49:50 -2764.070698 16.7474 BFGS: 233 16:49:50 -2763.319325 16.7030 BFGS: 234 16:49:51 -2762.562087 16.6587 BFGS: 235 16:49:51 -2761.798335 16.6145 BFGS: 236 16:49:51 -2761.028269 16.5705 BFGS: 237 16:49:51 -2760.251833 16.5267 BFGS: 238 16:49:52 -2759.469148 16.4830 BFGS: 239 16:49:52 -2758.680315 16.4394 BFGS: 240 16:49:52 -2757.885283 16.3960 BFGS: 241 16:49:53 -2757.084136 16.3528 BFGS: 242 16:49:53 -2756.276217 16.3096 BFGS: 243 16:49:54 -2755.462516 16.2667 BFGS: 244 16:49:54 -2754.642314 16.2238 BFGS: 245 16:49:54 -2753.816004 16.1811 BFGS: 246 16:49:55 -2752.983522 16.1386 BFGS: 247 16:49:55 -2752.144651 16.0962 BFGS: 248 16:49:55 -2751.299535 16.0539 BFGS: 249 16:49:56 -2750.448347 16.0118 BFGS: 250 16:49:56 -2749.589984 15.9698 BFGS: 251 16:49:56 -2748.726079 15.9280 BFGS: 252 16:49:56 -2747.855996 15.8863 BFGS: 253 16:49:57 -2746.979985 15.8446 BFGS: 254 16:49:57 -2746.097058 15.8032 BFGS: 255 16:49:57 -2745.208095 15.7619 BFGS: 256 16:49:58 -2744.312034 15.7208 BFGS: 257 16:49:58 -2743.410100 15.6798 BFGS: 258 16:49:58 -2742.501817 15.6389 BFGS: 259 16:49:59 -2741.586932 15.5981 BFGS: 260 16:49:59 -2740.665811 15.5576 BFGS: 261 16:49:59 -2739.738034 15.5171 BFGS: 262 16:49:59 -2738.803932 15.4768 BFGS: 263 16:50:00 -2737.863975 15.4366 BFGS: 264 16:50:00 -2736.916184 15.3966 BFGS: 265 16:50:00 -2735.963474 15.3566 BFGS: 266 16:50:01 -2735.003578 15.3168 BFGS: 267 16:50:01 -2734.036967 15.2772 BFGS: 268 16:50:01 -2733.064722 15.2377 BFGS: 269 16:50:02 -2732.085511 15.1983 BFGS: 270 16:50:02 -2731.099443 15.1591 BFGS: 271 16:50:02 -2730.107246 15.1199 BFGS: 272 16:50:03 -2729.108135 15.0810 BFGS: 273 16:50:03 -2728.102968 15.0421 BFGS: 274 16:50:03 -2727.091407 15.0034 BFGS: 275 16:50:04 -2726.073299 14.9648 BFGS: 276 16:50:04 -2725.048168 14.9263 BFGS: 277 16:50:04 -2724.017332 14.8880 BFGS: 278 16:50:05 -2722.978536 14.8499 BFGS: 279 16:50:05 -2721.934769 14.8118 BFGS: 280 16:50:05 -2720.883483 14.7738 BFGS: 281 16:50:05 -2719.825918 14.7360 BFGS: 282 16:50:06 -2718.761879 14.6984 BFGS: 283 16:50:06 -2717.690759 14.6609 BFGS: 284 16:50:06 -2716.613241 14.6234 BFGS: 285 16:50:07 -2715.529927 14.5862 BFGS: 286 16:50:07 -2714.438932 14.5490 BFGS: 287 16:50:07 -2713.342149 14.5120 BFGS: 288 16:50:08 -2712.238620 14.4751 BFGS: 289 16:50:08 -2711.128375 14.4383 BFGS: 290 16:50:08 -2710.011857 14.4017 BFGS: 291 16:50:09 -2708.889011 14.3651 BFGS: 292 16:50:09 -2707.759048 14.3287 BFGS: 293 16:50:09 -2706.622772 14.2925 BFGS: 294 16:50:10 -2705.480142 14.2563 BFGS: 295 16:50:10 -2704.331081 14.2203 BFGS: 296 16:50:10 -2703.174882 14.1844 BFGS: 297 16:50:11 -2702.012540 14.1486 BFGS: 298 16:50:11 -2700.843559 14.1130 BFGS: 299 16:50:11 -2699.668699 14.0774 BFGS: 300 16:50:11 -2698.486943 14.0420 BFGS: 301 16:50:12 -2697.298869 14.0067 BFGS: 302 16:50:12 -2696.103788 13.9716 BFGS: 303 16:50:12 -2694.902568 13.9366 BFGS: 304 16:50:13 -2693.694907 13.9016 BFGS: 305 16:50:13 -2692.480880 13.8668 BFGS: 306 16:50:13 -2691.260628 13.8322 BFGS: 307 16:50:14 -2690.034049 13.7976 BFGS: 308 16:50:14 -2688.800820 13.7631 BFGS: 309 16:50:14 -2687.560914 13.7288 BFGS: 310 16:50:15 -2686.315032 13.6946 BFGS: 311 16:50:15 -2685.062889 13.6605 BFGS: 312 16:50:16 -2683.803979 13.6266 BFGS: 313 16:50:16 -2682.539214 13.5927 BFGS: 314 16:50:16 -2681.268226 13.5590 BFGS: 315 16:50:17 -2679.990511 13.5253 BFGS: 316 16:50:17 -2678.706409 13.4918 BFGS: 317 16:50:17 -2677.416527 13.4585 BFGS: 318 16:50:18 -2676.120222 13.4252 BFGS: 319 16:50:18 -2674.817660 13.3921 BFGS: 320 16:50:18 -2673.508662 13.3590 BFGS: 321 16:50:18 -2672.193836 13.3261 BFGS: 322 16:50:19 -2670.873073 13.2933 BFGS: 323 16:50:19 -2669.546000 13.2606 BFGS: 324 16:50:19 -2668.212861 13.2280 BFGS: 325 16:50:19 -2666.873287 13.1955 BFGS: 326 16:50:20 -2665.527863 13.1632 BFGS: 327 16:50:20 -2664.176321 13.1309 BFGS: 328 16:50:20 -2662.818945 13.0988 BFGS: 329 16:50:20 -2661.455552 13.0668 BFGS: 330 16:50:21 -2660.086353 13.0349 BFGS: 331 16:50:21 -2658.711139 13.0031 BFGS: 332 16:50:21 -2657.330042 12.9713 BFGS: 333 16:50:21 -2655.943117 12.9398 BFGS: 334 16:50:21 -2654.550090 12.9083 BFGS: 335 16:50:22 -2653.151149 12.8769 BFGS: 336 16:50:22 -2651.746363 12.8457 BFGS: 337 16:50:22 -2650.336175 12.8145 BFGS: 338 16:50:22 -2648.919827 12.7835 BFGS: 339 16:50:23 -2647.497864 12.7526 BFGS: 340 16:50:23 -2646.070369 12.7217 BFGS: 341 16:50:23 -2644.636867 12.6910 BFGS: 342 16:50:24 -2643.198090 12.6604 BFGS: 343 16:50:24 -2641.753485 12.6299 BFGS: 344 16:50:24 -2640.303339 12.5995 BFGS: 345 16:50:24 -2638.847651 12.5692 BFGS: 346 16:50:24 -2637.386404 12.5390 BFGS: 347 16:50:25 -2635.919925 12.5089 BFGS: 348 16:50:25 -2634.447429 12.4789 BFGS: 349 16:50:25 -2632.970460 12.4490 BFGS: 350 16:50:25 -2631.487591 12.4192 BFGS: 351 16:50:25 -2629.999917 12.3895 BFGS: 352 16:50:26 -2628.506002 12.3599 BFGS: 353 16:50:26 -2627.006847 12.3304 BFGS: 354 16:50:26 -2625.502596 12.3010 BFGS: 355 16:50:26 -2623.992778 12.2718 BFGS: 356 16:50:26 -2622.478033 12.2426 BFGS: 357 16:50:27 -2620.958081 12.2135 BFGS: 358 16:50:27 -2619.432859 12.1846 BFGS: 359 16:50:27 -2617.902601 12.1557 BFGS: 360 16:50:27 -2616.367272 12.1269 BFGS: 361 16:50:27 -2614.826937 12.0982 BFGS: 362 16:50:28 -2613.281340 12.0697 BFGS: 363 16:50:28 -2611.730882 12.0412 BFGS: 364 16:50:28 -2610.175757 12.0128 BFGS: 365 16:50:28 -2608.615302 11.9845 BFGS: 366 16:50:28 -2607.050555 11.9563 BFGS: 367 16:50:29 -2605.480379 11.9282 BFGS: 368 16:50:29 -2603.905690 11.9002 BFGS: 369 16:50:30 -2602.326329 11.8723 BFGS: 370 16:50:30 -2600.741735 11.8445 BFGS: 371 16:50:30 -2599.152475 11.8168 BFGS: 372 16:50:31 -2597.559018 11.7892 BFGS: 373 16:50:31 -2595.960683 11.7616 BFGS: 374 16:50:31 -2594.357652 11.7342 BFGS: 375 16:50:31 -2592.750216 11.7069 BFGS: 376 16:50:31 -2591.138115 11.6796 BFGS: 377 16:50:31 -2589.521526 11.6525 BFGS: 378 16:50:31 -2587.900452 11.6254 BFGS: 379 16:50:31 -2586.275254 11.5984 BFGS: 380 16:50:31 -2584.645603 11.5715 BFGS: 381 16:50:31 -2583.011916 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-2012.423121 2.9618 BFGS: 945 16:52:46 -2011.374228 2.9550 BFGS: 946 16:52:46 -2010.326305 2.9481 BFGS: 947 16:52:46 -2009.279490 2.9413 BFGS: 948 16:52:47 -2008.233705 3.0371 BFGS: 949 16:52:47 -2007.191234 2.9276 BFGS: 950 16:52:48 -2006.150649 3.0235 BFGS: 951 16:52:48 -2005.115322 2.9141 BFGS: 952 16:52:48 -2004.084369 2.9072 BFGS: 953 16:52:49 -2003.053435 2.9004 BFGS: 954 16:52:49 -2002.023805 2.8937 BFGS: 955 16:52:49 -2000.995280 2.8869 BFGS: 956 16:52:50 -1999.966445 2.8803 BFGS: 957 16:52:50 -1998.941182 2.8735 BFGS: 958 16:52:51 -1997.915784 2.8668 BFGS: 959 16:52:51 -1996.892131 2.9624 BFGS: 960 16:52:51 -1995.873218 2.9556 BFGS: 961 16:52:52 -1994.853926 2.9489 BFGS: 962 16:52:52 -1993.834868 2.8400 BFGS: 963 16:52:52 -1992.820776 2.8334 BFGS: 964 16:52:53 -1991.807899 2.8267 BFGS: 965 16:52:53 -1990.796175 2.8201 BFGS: 966 16:52:53 -1989.785320 2.8135 BFGS: 967 16:52:54 -1988.775597 2.8069 BFGS: 968 16:52:54 -1987.767005 2.8003 BFGS: 969 16:52:54 -1986.759480 2.7938 BFGS: 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0.0002 BFGS: 2021 16:58:38 -1704.981366 0.0002 BFGS: 2022 16:58:38 -1704.982482 0.1623 BFGS: 2023 16:58:39 -1704.981367 0.0002 BFGS: 2024 16:58:39 -1704.981367 0.0002 BFGS: 2025 16:58:39 -1704.981366 0.0002 BFGS: 2026 16:58:40 -1704.981367 0.0002 BFGS: 2027 16:58:40 -1704.981366 0.0002 BFGS: 2028 16:58:40 -1704.981367 0.0002 BFGS: 2029 16:58:41 -1704.981366 0.0002 BFGS: 2030 16:58:41 -1704.981367 0.0002 BFGS: 2031 16:58:42 -1704.981366 0.0002 BFGS: 2032 16:58:42 -1704.981367 0.0002 BFGS: 2033 16:58:43 -1704.981366 0.0002 BFGS: 2034 16:58:43 -1704.981367 0.0002 BFGS: 2035 16:58:43 -1704.981366 0.0002 BFGS: 2036 16:58:44 -1704.982482 0.1623 BFGS: 2037 16:58:44 -1704.981367 0.0002 BFGS: 2038 16:58:45 -1704.981367 0.0002 BFGS: 2039 16:58:45 -1704.981365 0.0002 BFGS: 2040 16:58:45 -1704.981367 0.0002 BFGS: 2041 16:58:45 -1704.981365 0.0002 BFGS: 2042 16:58:46 -1704.981367 0.0002 BFGS: 2043 16:58:46 -1704.982480 0.1623 BFGS: 2044 16:58:47 -1704.981367 0.0002 BFGS: 2045 16:58:47 -1704.981367 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0.0002 BFGS: 8796 17:30:15 -1704.981154 0.0002 BFGS: 8797 17:30:15 -1704.982268 0.1623 BFGS: 8798 17:30:15 -1704.982271 0.1623 BFGS: 8799 17:30:15 -1704.982271 0.1623 BFGS: 8800 17:30:15 -1704.982266 0.1623 BFGS: 8801 17:30:16 -1704.981154 0.0002 BFGS: 8802 17:30:16 -1704.981155 0.0002 BFGS: 8803 17:30:16 -1704.981155 0.0002 BFGS: 8804 17:30:16 -1704.981152 0.0002 BFGS: 8805 17:30:16 -1704.982267 0.1623 BFGS: 8806 17:30:16 -1704.981155 0.0002 BFGS: 8807 17:30:16 -1704.981152 0.0002 BFGS: 8808 17:30:16 -1704.981152 0.0002 BFGS: 8809 17:30:16 -1704.981152 0.0002 BFGS: 8810 17:30:16 -1704.981152 0.0002 BFGS: 8811 17:30:16 -1704.981152 0.0002 BFGS: 8812 17:30:16 -1704.981152 0.0002 BFGS: 8813 17:30:16 -1704.981152 0.0002 BFGS: 8814 17:30:16 -1704.981152 0.0002 BFGS: 8815 17:30:16 -1704.981152 0.0002 BFGS: 8816 17:30:16 -1704.981152 0.0002 BFGS: 8817 17:30:16 -1704.981152 0.0002 BFGS: 8818 17:30:16 -1704.981152 0.0002 BFGS: 8819 17:30:16 -1704.981152 0.0002 BFGS: 8820 17:30:16 -1704.981152 0.0002 BFGS: 8821 17:30:17 -1704.981152 0.0002 BFGS: 8822 17:30:17 -1704.981152 0.0002 BFGS: 8823 17:30:17 -1704.982267 0.1623 BFGS: 8824 17:30:17 -1704.982270 0.1623 BFGS: 8825 17:30:17 -1704.981154 0.0002 BFGS: 8826 17:30:17 -1704.981154 0.0002 BFGS: 8827 17:30:17 -1704.981155 0.0002 BFGS: 8828 17:30:17 -1704.981154 0.0002 BFGS: 8829 17:30:17 -1704.981152 0.0002 BFGS: 8830 17:30:17 -1704.981152 0.0002 BFGS: 8831 17:30:17 -1704.981152 0.0002 BFGS: 8832 17:30:17 -1704.981152 0.0002 BFGS: 8833 17:30:17 -1704.981152 0.0002 BFGS: 8834 17:30:17 -1704.981152 0.0002 BFGS: 8835 17:30:17 -1704.981152 0.0002 BFGS: 8836 17:30:17 -1704.981152 0.0002 BFGS: 8837 17:30:18 -1704.981152 0.0002 BFGS: 8838 17:30:18 -1704.981152 0.0002 BFGS: 8839 17:30:18 -1704.981152 0.0002 BFGS: 8840 17:30:18 -1704.981152 0.0002 BFGS: 8841 17:30:19 -1704.981152 0.0002 BFGS: 8842 17:30:19 -1704.981152 0.0002 BFGS: 8843 17:30:19 -1704.981152 0.0002 BFGS: 8844 17:30:20 -1704.981152 0.0002 BFGS: 8845 17:30:20 -1704.981152 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0.0002 BFGS: 8921 17:30:44 -1704.981152 0.0002 BFGS: 8922 17:30:44 -1704.981152 0.0002 BFGS: 8923 17:30:44 -1704.981152 0.0002 BFGS: 8924 17:30:45 -1704.981151 0.0002 BFGS: 8925 17:30:45 -1704.981149 0.0002 BFGS: 8926 17:30:45 -1704.981149 0.0002 BFGS: 8927 17:30:46 -1704.981151 0.0002 BFGS: 8928 17:30:46 -1704.981151 0.0002 BFGS: 8929 17:30:46 -1704.981149 0.0002 BFGS: 8930 17:30:47 -1704.982264 0.1623 BFGS: 8931 17:30:47 -1704.981152 0.0002 BFGS: 8932 17:30:47 -1704.981149 0.0002 BFGS: 8933 17:30:48 -1704.981151 0.0002 BFGS: 8934 17:30:48 -1704.981151 0.0002 BFGS: 8935 17:30:48 -1704.981151 0.0002 BFGS: 8936 17:30:49 -1704.981151 0.0002 BFGS: 8937 17:30:49 -1704.981151 0.0002 BFGS: 8938 17:30:49 -1704.982266 0.1623 BFGS: 8939 17:30:50 -1704.982264 0.1623 BFGS: 8940 17:30:50 -1704.981779 0.1623 BFGS: 8941 17:30:50 -1704.979658 0.0037 BFGS: 8942 17:30:51 -1704.981057 0.1623 BFGS: 8943 17:30:51 -1704.979663 0.0003 BFGS: 8944 17:30:52 -1704.980781 0.1623 BFGS: 8945 17:30:52 -1704.978947 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0.0002 BFGS: 9021 17:31:19 -1704.979629 0.0002 BFGS: 9022 17:31:19 -1704.979629 0.0002 BFGS: 9023 17:31:19 -1704.980744 0.1623 BFGS: 9024 17:31:19 -1704.979629 0.0002 BFGS: 9025 17:31:20 -1704.980744 0.1623 BFGS: 9026 17:31:20 -1704.979629 0.0002 BFGS: 9027 17:31:20 -1704.979629 0.0002 BFGS: 9028 17:31:21 -1704.979629 0.0002 BFGS: 9029 17:31:21 -1704.979629 0.0002 BFGS: 9030 17:31:21 -1704.979629 0.0002 BFGS: 9031 17:31:22 -1704.979629 0.0002 BFGS: 9032 17:31:22 -1704.979629 0.0002 BFGS: 9033 17:31:22 -1704.979629 0.0002 BFGS: 9034 17:31:23 -1704.979629 0.0002 BFGS: 9035 17:31:23 -1704.979629 0.0002 BFGS: 9036 17:31:23 -1704.979629 0.0002 BFGS: 9037 17:31:23 -1704.979629 0.0002 BFGS: 9038 17:31:24 -1704.979629 0.0002 BFGS: 9039 17:31:24 -1704.979629 0.0002 BFGS: 9040 17:31:24 -1704.980744 0.1623 BFGS: 9041 17:31:25 -1704.980744 0.1623 BFGS: 9042 17:31:25 -1704.979629 0.0002 BFGS: 9043 17:31:25 -1704.980744 0.1623 BFGS: 9044 17:31:26 -1704.979629 0.0002 BFGS: 9045 17:31:26 -1704.979629 0.0002 BFGS: 9046 17:31:26 -1704.979629 0.0002 BFGS: 9047 17:31:27 -1704.979629 0.0002 BFGS: 9048 17:31:27 -1704.979629 0.0002 BFGS: 9049 17:31:27 -1704.979629 0.0002 BFGS: 9050 17:31:28 -1704.979629 0.0002 BFGS: 9051 17:31:28 -1704.979629 0.0002 BFGS: 9052 17:31:28 -1704.979629 0.0002 BFGS: 9053 17:31:28 -1704.979629 0.0002 BFGS: 9054 17:31:28 -1704.979629 0.0002 BFGS: 9055 17:31:29 -1704.979629 0.0002 BFGS: 9056 17:31:29 -1704.979629 0.0002 BFGS: 9057 17:31:29 -1704.979629 0.0002 BFGS: 9058 17:31:29 -1704.979629 0.0002 BFGS: 9059 17:31:30 -1704.979629 0.0002 BFGS: 9060 17:31:30 -1704.979629 0.0002 BFGS: 9061 17:31:30 -1704.979629 0.0002 BFGS: 9062 17:31:31 -1704.979629 0.0002 BFGS: 9063 17:31:31 -1704.979629 0.0002 BFGS: 9064 17:31:31 -1704.980744 0.1623 BFGS: 9065 17:31:32 -1704.979629 0.0002 BFGS: 9066 17:31:32 -1704.979629 0.0002 BFGS: 9067 17:31:32 -1704.980744 0.1623 BFGS: 9068 17:31:33 -1704.979629 0.0002 BFGS: 9069 17:31:33 -1704.979629 0.0002 BFGS: 9070 17:31:33 -1704.979629 0.0002 BFGS: 9071 17:31:34 -1704.979629 0.0002 BFGS: 9072 17:31:34 -1704.979629 0.0002 BFGS: 9073 17:31:34 -1704.979629 0.0002 BFGS: 9074 17:31:34 -1704.979629 0.0002 BFGS: 9075 17:31:35 -1704.980744 0.1623 BFGS: 9076 17:31:35 -1704.979629 0.0002 BFGS: 9077 17:31:35 -1704.979629 0.0002 BFGS: 9078 17:31:35 -1704.979629 0.0002 BFGS: 9079 17:31:36 -1704.979629 0.0002 BFGS: 9080 17:31:36 -1704.979629 0.0002 BFGS: 9081 17:31:36 -1704.979629 0.0002 BFGS: 9082 17:31:36 -1704.979629 0.0002 BFGS: 9083 17:31:36 -1704.979629 0.0002 BFGS: 9084 17:31:37 -1704.979629 0.0002 BFGS: 9085 17:31:37 -1704.979629 0.0002 BFGS: 9086 17:31:37 -1704.979629 0.0002 BFGS: 9087 17:31:37 -1704.979629 0.0002 BFGS: 9088 17:31:37 -1704.979629 0.0002 BFGS: 9089 17:31:38 -1704.979629 0.0002 BFGS: 9090 17:31:38 -1704.979629 0.0002 BFGS: 9091 17:31:38 -1704.979629 0.0002 BFGS: 9092 17:31:38 -1704.979629 0.0002 BFGS: 9093 17:31:38 -1704.979629 0.0002 BFGS: 9094 17:31:39 -1704.979629 0.0002 BFGS: 9095 17:31:39 -1704.980744 0.1623 BFGS: 9096 17:31:39 -1704.979629 0.0002 BFGS: 9097 17:31:39 -1704.980744 0.1623 BFGS: 9098 17:31:39 -1704.979629 0.0002 BFGS: 9099 17:31:40 -1704.979629 0.0002 BFGS: 9100 17:31:40 -1704.979629 0.0002 BFGS: 9101 17:31:40 -1704.979629 0.0002 BFGS: 9102 17:31:40 -1704.979629 0.0002 BFGS: 9103 17:31:41 -1704.980744 0.1623 BFGS: 9104 17:31:41 -1704.979629 0.0002 BFGS: 9105 17:31:41 -1704.979629 0.0002 BFGS: 9106 17:31:42 -1704.979629 0.0002 BFGS: 9107 17:31:42 -1704.979629 0.0002 BFGS: 9108 17:31:42 -1704.979629 0.0002 BFGS: 9109 17:31:43 -1704.979629 0.0002 BFGS: 9110 17:31:43 -1704.979629 0.0002 BFGS: 9111 17:31:43 -1704.979629 0.0002 BFGS: 9112 17:31:44 -1704.979629 0.0002 BFGS: 9113 17:31:44 -1704.979629 0.0002 BFGS: 9114 17:31:44 -1704.979629 0.0002 BFGS: 9115 17:31:45 -1704.979629 0.0002 BFGS: 9116 17:31:45 -1704.979629 0.0002 BFGS: 9117 17:31:45 -1704.980744 0.1623 BFGS: 9118 17:31:45 -1704.980744 0.1623 BFGS: 9119 17:31:45 -1704.979629 0.0002 BFGS: 9120 17:31:46 -1704.979629 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0.0002 BFGS: 9146 17:31:50 -1704.980743 0.1623 BFGS: 9147 17:31:50 -1704.979629 0.0002 BFGS: 9148 17:31:50 -1704.979629 0.0002 BFGS: 9149 17:31:50 -1704.979629 0.0002 BFGS: 9150 17:31:50 -1704.979629 0.0002 BFGS: 9151 17:31:50 -1704.979629 0.0002 BFGS: 9152 17:31:51 -1704.979629 0.0002 BFGS: 9153 17:31:51 -1704.979629 0.0002 BFGS: 9154 17:31:51 -1704.979629 0.0002 BFGS: 9155 17:31:51 -1704.979629 0.0002 BFGS: 9156 17:31:51 -1704.980743 0.1623 BFGS: 9157 17:31:51 -1704.979629 0.0002 BFGS: 9158 17:31:51 -1704.979629 0.0002 BFGS: 9159 17:31:51 -1704.979629 0.0002 BFGS: 9160 17:31:51 -1704.979629 0.0002 BFGS: 9161 17:31:51 -1704.979629 0.0002 BFGS: 9162 17:31:51 -1704.979629 0.0002 BFGS: 9163 17:31:51 -1704.979629 0.0002 BFGS: 9164 17:31:51 -1704.979629 0.0002 BFGS: 9165 17:31:52 -1704.979629 0.0002 BFGS: 9166 17:31:52 -1704.979629 0.0002 BFGS: 9167 17:31:52 -1704.979629 0.0002 BFGS: 9168 17:31:53 -1704.979629 0.0002 BFGS: 9169 17:31:53 -1704.979629 0.0002 BFGS: 9170 17:31:54 -1704.979629 0.0002 BFGS: 9171 17:31:55 -1704.980743 0.1623 BFGS: 9172 17:31:55 -1704.979629 0.0002 BFGS: 9173 17:31:56 -1704.979629 0.0002 BFGS: 9174 17:31:56 -1704.979629 0.0002 BFGS: 9175 17:31:56 -1704.979629 0.0002 BFGS: 9176 17:31:57 -1704.980743 0.1623 BFGS: 9177 17:31:57 -1704.980743 0.1623 BFGS: 9178 17:31:57 -1704.979629 0.0002 BFGS: 9179 17:31:58 -1704.979629 0.0002 BFGS: 9180 17:31:58 -1704.979629 0.0002 BFGS: 9181 17:31:58 -1704.979629 0.0002 BFGS: 9182 17:31:59 -1704.979629 0.0002 BFGS: 9183 17:31:59 -1704.980743 0.1623 BFGS: 9184 17:32:00 -1704.979629 0.0002 BFGS: 9185 17:32:00 -1704.979629 0.0002 BFGS: 9186 17:32:01 -1704.979629 0.0002 BFGS: 9187 17:32:01 -1704.979629 0.0002 BFGS: 9188 17:32:01 -1704.979629 0.0002 BFGS: 9189 17:32:02 -1704.979629 0.0002 BFGS: 9190 17:32:02 -1704.980743 0.1623 BFGS: 9191 17:32:03 -1704.979629 0.0002 BFGS: 9192 17:32:03 -1704.979629 0.0002 BFGS: 9193 17:32:04 -1704.979629 0.0002 BFGS: 9194 17:32:04 -1704.979629 0.0002 BFGS: 9195 17:32:04 -1704.979629 0.0002 BFGS: 9196 17:32:05 -1704.979629 0.0002 BFGS: 9197 17:32:05 -1704.979629 0.0002 BFGS: 9198 17:32:05 -1704.980743 0.1623 BFGS: 9199 17:32:05 -1704.980743 0.1623 BFGS: 9200 17:32:05 -1704.979629 0.0002 BFGS: 9201 17:32:05 -1704.979628 0.0002 BFGS: 9202 17:32:05 -1704.979628 0.0002 BFGS: 9203 17:32:05 -1704.979629 0.0002 BFGS: 9204 17:32:05 -1704.979628 0.0002 BFGS: 9205 17:32:06 -1704.979629 0.0002 BFGS: 9206 17:32:06 -1704.979628 0.0002 BFGS: 9207 17:32:06 -1704.979629 0.0002 BFGS: 9208 17:32:06 -1704.980743 0.1623 BFGS: 9209 17:32:06 -1704.979629 0.0002 BFGS: 9210 17:32:06 -1704.979628 0.0002 BFGS: 9211 17:32:06 -1704.979628 0.0002 BFGS: 9212 17:32:06 -1704.979628 0.0002 BFGS: 9213 17:32:06 -1704.979629 0.0002 BFGS: 9214 17:32:06 -1704.979628 0.0002 BFGS: 9215 17:32:06 -1704.979629 0.0002 BFGS: 9216 17:32:06 -1704.980743 0.1623 BFGS: 9217 17:32:06 -1704.979629 0.0002 BFGS: 9218 17:32:06 -1704.979628 0.0002 BFGS: 9219 17:32:06 -1704.979628 0.0002 BFGS: 9220 17:32:06 -1704.980743 0.1623 BFGS: 9221 17:32:06 -1704.979628 0.0002 BFGS: 9222 17:32:07 -1704.979628 0.0002 BFGS: 9223 17:32:07 -1704.979628 0.0002 BFGS: 9224 17:32:07 -1704.980743 0.1623 BFGS: 9225 17:32:07 -1704.980743 0.1623 BFGS: 9226 17:32:07 -1704.979628 0.0002 BFGS: 9227 17:32:07 -1704.979628 0.0002 BFGS: 9228 17:32:07 -1704.979628 0.0002 BFGS: 9229 17:32:07 -1704.979628 0.0002 BFGS: 9230 17:32:07 -1704.979628 0.0002 BFGS: 9231 17:32:08 -1704.980743 0.1623 BFGS: 9232 17:32:08 -1704.980743 0.1623 BFGS: 9233 17:32:08 -1704.979628 0.0002 BFGS: 9234 17:32:08 -1704.979628 0.0002 BFGS: 9235 17:32:08 -1704.979628 0.0002 BFGS: 9236 17:32:09 -1704.979628 0.0002 BFGS: 9237 17:32:09 -1704.979628 0.0002 BFGS: 9238 17:32:09 -1704.980743 0.1623 BFGS: 9239 17:32:09 -1704.979628 0.0002 BFGS: 9240 17:32:10 -1704.979628 0.0002 BFGS: 9241 17:32:10 -1704.979628 0.0002 BFGS: 9242 17:32:10 -1704.979628 0.0002 BFGS: 9243 17:32:11 -1704.979628 0.0002 BFGS: 9244 17:32:11 -1704.979628 0.0002 BFGS: 9245 17:32:11 -1704.979628 0.0002 BFGS: 9246 17:32:12 -1704.979628 0.0002 BFGS: 9247 17:32:12 -1704.979628 0.0002 BFGS: 9248 17:32:12 -1704.979628 0.0002 BFGS: 9249 17:32:13 -1704.979628 0.0002 BFGS: 9250 17:32:13 -1704.979628 0.0002 BFGS: 9251 17:32:14 -1704.979628 0.0002 BFGS: 9252 17:32:14 -1704.980743 0.1623 BFGS: 9253 17:32:14 -1704.979628 0.0002 BFGS: 9254 17:32:15 -1704.979628 0.0002 BFGS: 9255 17:32:15 -1704.979628 0.0002 BFGS: 9256 17:32:15 -1704.979628 0.0002 BFGS: 9257 17:32:15 -1704.979628 0.0002 BFGS: 9258 17:32:16 -1704.979628 0.0002 BFGS: 9259 17:32:16 -1704.979628 0.0002 BFGS: 9260 17:32:17 -1704.979628 0.0002 BFGS: 9261 17:32:17 -1704.980743 0.1623 BFGS: 9262 17:32:17 -1704.979628 0.0002 BFGS: 9263 17:32:18 -1704.979628 0.0002 BFGS: 9264 17:32:18 -1704.979628 0.0002 BFGS: 9265 17:32:18 -1704.980743 0.1623 BFGS: 9266 17:32:19 -1704.979628 0.0002 BFGS: 9267 17:32:19 -1704.979628 0.0002 BFGS: 9268 17:32:20 -1704.979628 0.0002 BFGS: 9269 17:32:20 -1704.979628 0.0002 BFGS: 9270 17:32:20 -1704.980743 0.1623 BFGS: 9271 17:32:20 -1704.979628 0.0002 BFGS: 9272 17:32:20 -1704.979628 0.0002 BFGS: 9273 17:32:21 -1704.979628 0.0002 BFGS: 9274 17:32:21 -1704.979628 0.0002 BFGS: 9275 17:32:21 -1704.979628 0.0002 BFGS: 9276 17:32:22 -1704.979628 0.0002 BFGS: 9277 17:32:22 -1704.979628 0.0002 BFGS: 9278 17:32:22 -1704.979628 0.0002 BFGS: 9279 17:32:22 -1704.980743 0.1623 BFGS: 9280 17:32:23 -1704.979628 0.0002 BFGS: 9281 17:32:23 -1704.980743 0.1623 BFGS: 9282 17:32:23 -1704.979628 0.0002 BFGS: 9283 17:32:23 -1704.979628 0.0002 BFGS: 9284 17:32:23 -1704.979628 0.0002 BFGS: 9285 17:32:23 -1704.979628 0.0002 BFGS: 9286 17:32:23 -1704.979628 0.0002 BFGS: 9287 17:32:24 -1704.980743 0.1623 BFGS: 9288 17:32:24 -1704.979628 0.0002 BFGS: 9289 17:32:24 -1704.979628 0.0002 BFGS: 9290 17:32:24 -1704.980743 0.1623 BFGS: 9291 17:32:24 -1704.979628 0.0002 BFGS: 9292 17:32:24 -1704.979628 0.0002 BFGS: 9293 17:32:24 -1704.979628 0.0002 BFGS: 9294 17:32:24 -1704.979628 0.0002 BFGS: 9295 17:32:24 -1704.980743 0.1623 BFGS: 9296 17:32:25 -1704.979628 0.0002 BFGS: 9297 17:32:25 -1704.979628 0.0002 BFGS: 9298 17:32:25 -1704.979628 0.0002 BFGS: 9299 17:32:25 -1704.980743 0.1623 BFGS: 9300 17:32:25 -1704.979628 0.0002 BFGS: 9301 17:32:25 -1704.979628 0.0002 BFGS: 9302 17:32:26 -1704.979628 0.0002 BFGS: 9303 17:32:26 -1704.979628 0.0002 BFGS: 9304 17:32:26 -1704.979628 0.0002 BFGS: 9305 17:32:26 -1704.979628 0.0002 BFGS: 9306 17:32:26 -1704.979628 0.0002 BFGS: 9307 17:32:26 -1704.979628 0.0002 BFGS: 9308 17:32:27 -1704.979628 0.0002 BFGS: 9309 17:32:27 -1704.979628 0.0002 BFGS: 9310 17:32:27 -1704.979628 0.0002 BFGS: 9311 17:32:27 -1704.979628 0.0002 BFGS: 9312 17:32:27 -1704.979628 0.0002 BFGS: 9313 17:32:27 -1704.979628 0.0002 BFGS: 9314 17:32:28 -1704.979628 0.0002 BFGS: 9315 17:32:28 -1704.979628 0.0002 BFGS: 9316 17:32:28 -1704.979628 0.0002 BFGS: 9317 17:32:28 -1704.979628 0.0002 BFGS: 9318 17:32:29 -1704.980743 0.1623 BFGS: 9319 17:32:29 -1704.979628 0.0002 BFGS: 9320 17:32:29 -1704.980743 0.1623 BFGS: 9321 17:32:29 -1704.979628 0.0002 BFGS: 9322 17:32:30 -1704.979628 0.0002 BFGS: 9323 17:32:30 -1704.979628 0.0002 BFGS: 9324 17:32:30 -1704.979628 0.0002 BFGS: 9325 17:32:31 -1704.979628 0.0002 BFGS: 9326 17:32:31 -1704.979628 0.0002 BFGS: 9327 17:32:31 -1704.979628 0.0002 BFGS: 9328 17:32:32 -1704.979628 0.0002 BFGS: 9329 17:32:32 -1704.979628 0.0002 BFGS: 9330 17:32:32 -1704.979628 0.0002 BFGS: 9331 17:32:32 -1704.979628 0.0002 BFGS: 9332 17:32:32 -1704.980743 0.1623 BFGS: 9333 17:32:32 -1704.979628 0.0002 BFGS: 9334 17:32:32 -1704.980743 0.1623 BFGS: 9335 17:32:33 -1704.979628 0.0002 BFGS: 9336 17:32:33 -1704.979628 0.0002 BFGS: 9337 17:32:33 -1704.979628 0.0002 BFGS: 9338 17:32:33 -1704.980743 0.1623 BFGS: 9339 17:32:33 -1704.979628 0.0002 BFGS: 9340 17:32:34 -1704.979628 0.0002 BFGS: 9341 17:32:34 -1704.980743 0.1623 BFGS: 9342 17:32:34 -1704.979628 0.0002 BFGS: 9343 17:32:34 -1704.979628 0.0002 BFGS: 9344 17:32:34 -1704.979628 0.0002 BFGS: 9345 17:32:35 -1704.979628 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0.0002 BFGS: 9721 17:33:25 -1704.979627 0.0002 BFGS: 9722 17:33:25 -1704.979626 0.0002 BFGS: 9723 17:33:25 -1704.979627 0.0002 BFGS: 9724 17:33:25 -1704.979626 0.0002 BFGS: 9725 17:33:25 -1704.979627 0.0002 BFGS: 9726 17:33:25 -1704.979626 0.0002 BFGS: 9727 17:33:25 -1704.979627 0.0002 BFGS: 9728 17:33:25 -1704.979627 0.0002 BFGS: 9729 17:33:25 -1704.979627 0.0002 BFGS: 9730 17:33:25 -1704.979627 0.0002 BFGS: 9731 17:33:25 -1704.979627 0.0002 BFGS: 9732 17:33:25 -1704.979627 0.0002 BFGS: 9733 17:33:25 -1704.980741 0.1623 BFGS: 9734 17:33:25 -1704.979627 0.0002 BFGS: 9735 17:33:25 -1704.979627 0.0002 BFGS: 9736 17:33:25 -1704.979626 0.0002 BFGS: 9737 17:33:25 -1704.979627 0.0002 BFGS: 9738 17:33:25 -1704.979626 0.0002 BFGS: 9739 17:33:26 -1704.979627 0.0002 BFGS: 9740 17:33:26 -1704.979626 0.0002 BFGS: 9741 17:33:26 -1704.979627 0.0002 BFGS: 9742 17:33:26 -1704.979626 0.0002 BFGS: 9743 17:33:26 -1704.980741 0.1623 BFGS: 9744 17:33:26 -1704.979626 0.0002 BFGS: 9745 17:33:26 -1704.979626 0.0002 BFGS: 9746 17:33:26 -1704.980741 0.1623 BFGS: 9747 17:33:26 -1704.979627 0.0002 BFGS: 9748 17:33:26 -1704.979626 0.0002 BFGS: 9749 17:33:26 -1704.979626 0.0002 BFGS: 9750 17:33:26 -1704.980741 0.1623 BFGS: 9751 17:33:26 -1704.980741 0.1623 BFGS: 9752 17:33:26 -1704.980741 0.1623 BFGS: 9753 17:33:26 -1704.979626 0.0002 BFGS: 9754 17:33:26 -1704.979626 0.0002 BFGS: 9755 17:33:26 -1704.979626 0.0002 BFGS: 9756 17:33:26 -1704.979626 0.0002 BFGS: 9757 17:33:27 -1704.979626 0.0002 BFGS: 9758 17:33:27 -1704.979626 0.0002 BFGS: 9759 17:33:27 -1704.980741 0.1623 BFGS: 9760 17:33:27 -1704.979626 0.0002 BFGS: 9761 17:33:27 -1704.979626 0.0002 BFGS: 9762 17:33:27 -1704.980741 0.1623 BFGS: 9763 17:33:28 -1704.979626 0.0002 BFGS: 9764 17:33:28 -1704.979626 0.0002 BFGS: 9765 17:33:28 -1704.979626 0.0002 BFGS: 9766 17:33:28 -1704.979626 0.0002 BFGS: 9767 17:33:28 -1704.980741 0.1623 BFGS: 9768 17:33:29 -1704.979626 0.0002 BFGS: 9769 17:33:29 -1704.979626 0.0002 BFGS: 9770 17:33:29 -1704.979626 0.0002 BFGS: 9771 17:33:29 -1704.979626 0.0002 BFGS: 9772 17:33:30 -1704.980741 0.1623 BFGS: 9773 17:33:30 -1704.980741 0.1623 BFGS: 9774 17:33:30 -1704.979626 0.0002 BFGS: 9775 17:33:30 -1704.979626 0.0002 BFGS: 9776 17:33:30 -1704.979626 0.0002 BFGS: 9777 17:33:31 -1704.979626 0.0002 BFGS: 9778 17:33:31 -1704.979626 0.0002 BFGS: 9779 17:33:31 -1704.979626 0.0002 BFGS: 9780 17:33:31 -1704.979626 0.0002 BFGS: 9781 17:33:31 -1704.979626 0.0002 BFGS: 9782 17:33:32 -1704.979626 0.0002 BFGS: 9783 17:33:32 -1704.979626 0.0002 BFGS: 9784 17:33:32 -1704.979626 0.0002 BFGS: 9785 17:33:32 -1704.979626 0.0002 BFGS: 9786 17:33:32 -1704.979626 0.0002 BFGS: 9787 17:33:33 -1704.979626 0.0002 BFGS: 9788 17:33:33 -1704.979626 0.0002 BFGS: 9789 17:33:33 -1704.980741 0.1623 BFGS: 9790 17:33:33 -1704.980741 0.1623 BFGS: 9791 17:33:33 -1704.980741 0.1623 BFGS: 9792 17:33:33 -1704.979626 0.0002 BFGS: 9793 17:33:34 -1704.979626 0.0002 BFGS: 9794 17:33:34 -1704.979626 0.0002 BFGS: 9795 17:33:34 -1704.979626 0.0002 BFGS: 9796 17:33:34 -1704.979626 0.0002 BFGS: 9797 17:33:34 -1704.979626 0.0002 BFGS: 9798 17:33:34 -1704.979626 0.0002 BFGS: 9799 17:33:35 -1704.979626 0.0002 BFGS: 9800 17:33:35 -1704.979626 0.0002 BFGS: 9801 17:33:35 -1704.979626 0.0002 BFGS: 9802 17:33:35 -1704.979626 0.0002 BFGS: 9803 17:33:35 -1704.979626 0.0002 BFGS: 9804 17:33:36 -1704.979626 0.0002 BFGS: 9805 17:33:36 -1704.979626 0.0002 BFGS: 9806 17:33:36 -1704.979626 0.0002 BFGS: 9807 17:33:36 -1704.979626 0.0002 BFGS: 9808 17:33:36 -1704.979626 0.0002 BFGS: 9809 17:33:36 -1704.979626 0.0002 BFGS: 9810 17:33:36 -1704.979626 0.0002 BFGS: 9811 17:33:37 -1704.980741 0.1623 BFGS: 9812 17:33:37 -1704.979626 0.0002 BFGS: 9813 17:33:37 -1704.980741 0.1623 BFGS: 9814 17:33:37 -1704.979626 0.0002 BFGS: 9815 17:33:38 -1704.979626 0.0002 BFGS: 9816 17:33:38 -1704.979626 0.0002 BFGS: 9817 17:33:38 -1704.979626 0.0002 BFGS: 9818 17:33:38 -1704.979626 0.0002 BFGS: 9819 17:33:38 -1704.979626 0.0002 BFGS: 9820 17:33:38 -1704.979626 0.0002 BFGS: 9821 17:33:39 -1704.979626 0.0002 BFGS: 9822 17:33:39 -1704.979626 0.0002 BFGS: 9823 17:33:39 -1704.979626 0.0002 BFGS: 9824 17:33:39 -1704.979626 0.0002 BFGS: 9825 17:33:40 -1704.979626 0.0002 BFGS: 9826 17:33:40 -1704.979626 0.0002 BFGS: 9827 17:33:40 -1704.979626 0.0002 BFGS: 9828 17:33:41 -1704.979626 0.0002 BFGS: 9829 17:33:41 -1704.979626 0.0002 BFGS: 9830 17:33:41 -1704.979626 0.0002 BFGS: 9831 17:33:42 -1704.980741 0.1623 BFGS: 9832 17:33:42 -1704.979626 0.0002 BFGS: 9833 17:33:42 -1704.980741 0.1623 BFGS: 9834 17:33:43 -1704.979626 0.0002 BFGS: 9835 17:33:43 -1704.980741 0.1623 BFGS: 9836 17:33:43 -1704.979626 0.0002 BFGS: 9837 17:33:43 -1704.979626 0.0002 BFGS: 9838 17:33:43 -1704.979626 0.0002 BFGS: 9839 17:33:43 -1704.980741 0.1623 BFGS: 9840 17:33:43 -1704.980741 0.1623 BFGS: 9841 17:33:44 -1704.980741 0.1623 BFGS: 9842 17:33:44 -1704.979626 0.0002 BFGS: 9843 17:33:44 -1704.979626 0.0002 BFGS: 9844 17:33:44 -1704.979626 0.0002 BFGS: 9845 17:33:44 -1704.979626 0.0002 BFGS: 9846 17:33:44 -1704.980741 0.1623 BFGS: 9847 17:33:44 -1704.979626 0.0002 BFGS: 9848 17:33:45 -1704.979626 0.0002 BFGS: 9849 17:33:45 -1704.979626 0.0002 BFGS: 9850 17:33:45 -1704.979626 0.0002 BFGS: 9851 17:33:45 -1704.979626 0.0002 BFGS: 9852 17:33:46 -1704.980741 0.1623 BFGS: 9853 17:33:46 -1704.980741 0.1623 BFGS: 9854 17:33:46 -1704.979626 0.0002 BFGS: 9855 17:33:47 -1704.979626 0.0002 BFGS: 9856 17:33:47 -1704.979626 0.0002 BFGS: 9857 17:33:47 -1704.979626 0.0002 BFGS: 9858 17:33:48 -1704.980741 0.1623 BFGS: 9859 17:33:48 -1704.979626 0.0002 BFGS: 9860 17:33:48 -1704.979626 0.0002 BFGS: 9861 17:33:48 -1704.979626 0.0002 BFGS: 9862 17:33:48 -1704.979626 0.0002 BFGS: 9863 17:33:48 -1704.979626 0.0002 BFGS: 9864 17:33:49 -1704.979626 0.0002 BFGS: 9865 17:33:49 -1704.979626 0.0002 BFGS: 9866 17:33:49 -1704.979626 0.0002 BFGS: 9867 17:33:50 -1704.979626 0.0002 BFGS: 9868 17:33:50 -1704.979626 0.0002 BFGS: 9869 17:33:50 -1704.980741 0.1623 BFGS: 9870 17:33:51 -1704.979626 0.0002 BFGS: 9871 17:33:51 -1704.980741 0.1623 BFGS: 9872 17:33:51 -1704.980741 0.1623 BFGS: 9873 17:33:51 -1704.980741 0.1623 BFGS: 9874 17:33:51 -1704.979630 0.0002 BFGS: 9875 17:33:52 -1704.979628 0.0002 BFGS: 9876 17:33:52 -1704.980741 0.1623 BFGS: 9877 17:33:52 -1704.979626 0.0002 BFGS: 9878 17:33:52 -1704.979626 0.0002 BFGS: 9879 17:33:52 -1704.979626 0.0002 BFGS: 9880 17:33:52 -1704.979626 0.0002 BFGS: 9881 17:33:53 -1704.979626 0.0002 BFGS: 9882 17:33:53 -1704.979626 0.0002 BFGS: 9883 17:33:53 -1704.979626 0.0002 BFGS: 9884 17:33:53 -1704.980740 0.1623 BFGS: 9885 17:33:53 -1704.979626 0.0002 BFGS: 9886 17:33:53 -1704.979626 0.0002 BFGS: 9887 17:33:54 -1704.979626 0.0002 BFGS: 9888 17:33:54 -1704.980740 0.1623 BFGS: 9889 17:33:54 -1704.979626 0.0002 BFGS: 9890 17:33:54 -1704.979626 0.0002 BFGS: 9891 17:33:54 -1704.979626 0.0002 BFGS: 9892 17:33:54 -1704.979626 0.0002 BFGS: 9893 17:33:55 -1704.979626 0.0002 BFGS: 9894 17:33:55 -1704.980740 0.1623 BFGS: 9895 17:33:55 -1704.980740 0.1623 BFGS: 9896 17:33:55 -1704.979626 0.0002 BFGS: 9897 17:33:55 -1704.979626 0.0002 BFGS: 9898 17:33:55 -1704.979626 0.0002 BFGS: 9899 17:33:56 -1704.979626 0.0002 BFGS: 9900 17:33:56 -1704.979626 0.0002 BFGS: 9901 17:33:56 -1704.979626 0.0002 BFGS: 9902 17:33:56 -1704.979626 0.0002 BFGS: 9903 17:33:56 -1704.979626 0.0002 BFGS: 9904 17:33:56 -1704.979626 0.0002 BFGS: 9905 17:33:56 -1704.979626 0.0002 BFGS: 9906 17:33:56 -1704.979626 0.0002 BFGS: 9907 17:33:56 -1704.979626 0.0002 BFGS: 9908 17:33:56 -1704.979626 0.0002 BFGS: 9909 17:33:56 -1704.979626 0.0002 BFGS: 9910 17:33:56 -1704.979626 0.0002 BFGS: 9911 17:33:57 -1704.980740 0.1623 BFGS: 9912 17:33:57 -1704.979626 0.0002 BFGS: 9913 17:33:57 -1704.979626 0.0002 BFGS: 9914 17:33:57 -1704.979626 0.0002 BFGS: 9915 17:33:57 -1704.979626 0.0002 BFGS: 9916 17:33:57 -1704.979626 0.0002 BFGS: 9917 17:33:57 -1704.979626 0.0002 BFGS: 9918 17:33:57 -1704.979626 0.0002 BFGS: 9919 17:33:57 -1704.980740 0.1623 BFGS: 9920 17:33:57 -1704.980740 0.1623 BFGS: 9921 17:33:57 -1704.979626 0.0002 BFGS: 9922 17:33:57 -1704.979626 0.0002 BFGS: 9923 17:33:57 -1704.979626 0.0002 BFGS: 9924 17:33:57 -1704.979626 0.0002 BFGS: 9925 17:33:57 -1704.979626 0.0002 BFGS: 9926 17:33:57 -1704.979626 0.0002 BFGS: 9927 17:33:57 -1704.980740 0.1623 BFGS: 9928 17:33:57 -1704.979626 0.0002 BFGS: 9929 17:33:57 -1704.979626 0.0002 BFGS: 9930 17:33:57 -1704.979626 0.0002 BFGS: 9931 17:33:57 -1704.979626 0.0002 BFGS: 9932 17:33:58 -1704.979626 0.0002 BFGS: 9933 17:33:58 -1704.980740 0.1623 BFGS: 9934 17:33:58 -1704.979626 0.0002 BFGS: 9935 17:33:58 -1704.979626 0.0002 BFGS: 9936 17:33:58 -1704.979626 0.0002 BFGS: 9937 17:33:58 -1704.979626 0.0002 BFGS: 9938 17:33:58 -1704.979626 0.0002 BFGS: 9939 17:33:58 -1704.979626 0.0002 BFGS: 9940 17:33:58 -1704.979626 0.0002 BFGS: 9941 17:33:58 -1704.979626 0.0002 BFGS: 9942 17:33:58 -1704.980740 0.1623 BFGS: 9943 17:33:58 -1704.979626 0.0002 BFGS: 9944 17:33:58 -1704.979625 0.0002 BFGS: 9945 17:33:58 -1704.979626 0.0002 BFGS: 9946 17:33:58 -1704.980740 0.1623 BFGS: 9947 17:33:58 -1704.979626 0.0002 BFGS: 9948 17:33:59 -1704.979625 0.0002 BFGS: 9949 17:33:59 -1704.979626 0.0002 BFGS: 9950 17:33:59 -1704.980740 0.1623 BFGS: 9951 17:33:59 -1704.979626 0.0002 BFGS: 9952 17:33:59 -1704.979625 0.0002 BFGS: 9953 17:33:59 -1704.979625 0.0002 BFGS: 9954 17:33:59 -1704.979625 0.0002 BFGS: 9955 17:33:59 -1704.979625 0.0002 BFGS: 9956 17:33:59 -1704.979625 0.0002 BFGS: 9957 17:33:59 -1704.980740 0.1623 BFGS: 9958 17:33:59 -1704.979625 0.0002 BFGS: 9959 17:33:59 -1704.979625 0.0002 BFGS: 9960 17:33:59 -1704.979625 0.0002 BFGS: 9961 17:33:59 -1704.979625 0.0002 BFGS: 9962 17:33:59 -1704.979625 0.0002 BFGS: 9963 17:33:59 -1704.979625 0.0002 BFGS: 9964 17:33:59 -1704.979625 0.0002 BFGS: 9965 17:33:59 -1704.979625 0.0002 BFGS: 9966 17:33:59 -1704.980740 0.1623 BFGS: 9967 17:33:59 -1704.979626 0.0002 BFGS: 9968 17:33:59 -1704.979625 0.0002 BFGS: 9969 17:33:59 -1704.979625 0.0002 BFGS: 9970 17:33:59 -1704.980740 0.1623 BFGS: 9971 17:34:00 -1704.979625 0.0002 BFGS: 9972 17:34:00 -1704.979625 0.0002 BFGS: 9973 17:34:00 -1704.979625 0.0002 BFGS: 9974 17:34:00 -1704.980740 0.1623 BFGS: 9975 17:34:00 -1704.979625 0.0002 BFGS: 9976 17:34:00 -1704.979625 0.0002 BFGS: 9977 17:34:00 -1704.980740 0.1623 BFGS: 9978 17:34:00 -1704.979625 0.0002 BFGS: 9979 17:34:00 -1704.979625 0.0002 BFGS: 9980 17:34:00 -1704.979625 0.0002 BFGS: 9981 17:34:00 -1704.979625 0.0002 BFGS: 9982 17:34:00 -1704.979625 0.0002 BFGS: 9983 17:34:00 -1704.979625 0.0002 BFGS: 9984 17:34:00 -1704.979625 0.0002 BFGS: 9985 17:34:00 -1704.979625 0.0002 BFGS: 9986 17:34:00 -1704.979625 0.0002 BFGS: 9987 17:34:00 -1704.979625 0.0002 BFGS: 9988 17:34:01 -1704.980740 0.1623 BFGS: 9989 17:34:01 -1704.979625 0.0002 BFGS: 9990 17:34:01 -1704.979625 0.0002 BFGS: 9991 17:34:01 -1704.979625 0.0002 BFGS: 9992 17:34:01 -1704.979625 0.0002 BFGS: 9993 17:34:01 -1704.979625 0.0002 BFGS: 9994 17:34:01 -1704.979625 0.0002 BFGS: 9995 17:34:01 -1704.979625 0.0002 BFGS: 9996 17:34:01 -1704.979625 0.0002 BFGS: 9997 17:34:01 -1704.979625 0.0002 BFGS: 9998 17:34:01 -1704.979625 0.0002 BFGS: 9999 17:34:01 -1704.979625 0.0002 BFGS: 10000 17:34:02 -1704.979625 0.0002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0513827238986783e-07 eV/Angstrom Maximum stress component: 2.178581336526951e-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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.25986460e-01 1.25986460e-01 4.99999999e-01] [8.74013540e-01 8.74013540e-01 4.99999999e-01] [8.74013540e-01 1.25986460e-01 5.00000001e-01] [1.25986460e-01 8.74013540e-01 5.00000001e-01] [4.99999999e-01 1.25986460e-01 1.25986460e-01] [4.99999999e-01 8.74013540e-01 8.74013540e-01] [5.00000001e-01 8.74013540e-01 1.25986460e-01] [5.00000001e-01 1.25986460e-01 8.74013540e-01] [1.25986460e-01 4.99999999e-01 1.25986460e-01] [8.74013540e-01 4.99999999e-01 8.74013540e-01] [1.25986460e-01 5.00000001e-01 8.74013540e-01] [8.74013540e-01 5.00000001e-01 1.25986460e-01] [6.25986460e-01 6.25986460e-01 9.99999999e-01] [3.74013540e-01 3.74013540e-01 9.99999999e-01] [3.74013540e-01 6.25986460e-01 1.41017814e-09] [6.25986460e-01 3.74013540e-01 1.41017814e-09] [9.99999999e-01 6.25986460e-01 6.25986460e-01] [9.99999999e-01 3.74013540e-01 3.74013540e-01] [1.41017823e-09 3.74013540e-01 6.25986460e-01] [1.41017820e-09 6.25986460e-01 3.74013540e-01] [6.25986460e-01 9.99999999e-01 6.25986460e-01] [3.74013540e-01 9.99999999e-01 3.74013540e-01] [6.25986460e-01 1.41017814e-09 3.74013540e-01] [3.74013540e-01 1.41017818e-09 6.25986460e-01] [2.83272489e-01 1.00000000e+00 8.52432504e-01] [7.16727511e-01 1.13412559e-10 8.52432504e-01] [7.16727511e-01 1.00000000e+00 1.47567496e-01] [2.83272489e-01 1.13412561e-10 1.47567496e-01] [8.52432504e-01 2.83272489e-01 1.00000000e+00] [8.52432504e-01 7.16727511e-01 1.13412546e-10] [1.47567496e-01 7.16727511e-01 1.00000000e+00] [1.47567496e-01 2.83272489e-01 1.13412520e-10] [1.00000000e+00 8.52432504e-01 2.83272489e-01] [1.13412553e-10 8.52432504e-01 7.16727511e-01] [1.00000000e+00 1.47567496e-01 7.16727511e-01] [1.13412551e-10 1.47567496e-01 2.83272489e-01] [1.00000000e+00 2.83272489e-01 8.52432504e-01] [1.13412579e-10 7.16727511e-01 8.52432504e-01] [1.00000000e+00 7.16727511e-01 1.47567496e-01] [1.13412582e-10 2.83272489e-01 1.47567496e-01] [2.83272489e-01 8.52432504e-01 1.00000000e+00] [7.16727511e-01 8.52432504e-01 1.13412520e-10] [7.16727511e-01 1.47567496e-01 1.00000000e+00] [2.83272489e-01 1.47567496e-01 1.13412577e-10] [8.52432504e-01 1.00000000e+00 2.83272489e-01] [8.52432504e-01 1.13412579e-10 7.16727511e-01] [1.47567496e-01 1.00000000e+00 7.16727511e-01] [1.47567496e-01 1.13412581e-10 2.83272489e-01] [7.83272489e-01 5.00000000e-01 3.52432504e-01] [2.16727511e-01 5.00000000e-01 3.52432504e-01] [2.16727511e-01 5.00000000e-01 6.47567496e-01] [7.83272489e-01 5.00000000e-01 6.47567496e-01] [3.52432504e-01 7.83272489e-01 5.00000000e-01] [3.52432504e-01 2.16727511e-01 5.00000000e-01] [6.47567496e-01 2.16727511e-01 5.00000000e-01] [6.47567496e-01 7.83272489e-01 5.00000000e-01] [5.00000000e-01 3.52432504e-01 7.83272489e-01] [5.00000000e-01 3.52432504e-01 2.16727511e-01] [5.00000000e-01 6.47567496e-01 2.16727511e-01] [5.00000000e-01 6.47567496e-01 7.83272489e-01] [5.00000000e-01 7.83272489e-01 3.52432504e-01] [5.00000000e-01 2.16727511e-01 3.52432504e-01] [5.00000000e-01 2.16727511e-01 6.47567496e-01] [5.00000000e-01 7.83272489e-01 6.47567496e-01] [7.83272489e-01 3.52432504e-01 5.00000000e-01] [2.16727511e-01 3.52432504e-01 5.00000000e-01] [2.16727511e-01 6.47567496e-01 5.00000000e-01] [7.83272489e-01 6.47567496e-01 5.00000000e-01] [3.52432504e-01 5.00000000e-01 7.83272489e-01] [3.52432504e-01 5.00000000e-01 2.16727511e-01] [6.47567496e-01 5.00000000e-01 2.16727511e-01] [6.47567496e-01 5.00000000e-01 7.83272489e-01]] cellpar = Cell([[24.197484420290966, 2.6777070717328965e-31, -2.233302279557306e-33], [-3.234087179146467e-32, 24.197484420290966, 1.7985263390546555e-17], [3.083277044628617e-33, 1.7985263390546977e-17, 24.197484420290966]]) forces = [[-3.97676030e-31 -3.97676030e-31 -3.97676030e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.99611008e-09 3.99611008e-09 3.99611008e-09] [-3.99611008e-09 -3.99611008e-09 3.99611008e-09] [-3.99611008e-09 3.99611008e-09 -3.99611008e-09] [ 3.99611008e-09 -3.99611008e-09 -3.99611008e-09] [ 3.99611008e-09 3.99611008e-09 3.99611008e-09] [-3.99611008e-09 -3.99611008e-09 3.99611008e-09] [-3.99611008e-09 3.99611008e-09 -3.99611008e-09] [ 3.99611008e-09 -3.99611008e-09 -3.99611008e-09] [ 3.18581706e-08 3.18581706e-08 1.02679681e-07] [-3.18581706e-08 -3.18581706e-08 1.02679681e-07] [-3.18581706e-08 3.18581706e-08 -1.02679681e-07] [ 3.18581706e-08 -3.18581706e-08 -1.02679681e-07] [ 1.02679681e-07 3.18581706e-08 3.18581706e-08] [ 1.02679681e-07 -3.18581706e-08 -3.18581706e-08] [-1.02679681e-07 -3.18581706e-08 3.18581706e-08] [-1.02679681e-07 3.18581706e-08 -3.18581706e-08] [ 3.18581706e-08 1.02679681e-07 3.18581706e-08] [-3.18581706e-08 1.02679681e-07 -3.18581706e-08] [ 3.18581706e-08 -1.02679681e-07 -3.18581706e-08] [-3.18581706e-08 -1.02679681e-07 3.18581706e-08] [ 3.18581706e-08 3.18581706e-08 1.02679681e-07] [-3.18581706e-08 -3.18581706e-08 1.02679681e-07] [-3.18581706e-08 3.18581706e-08 -1.02679681e-07] [ 3.18581706e-08 -3.18581706e-08 -1.02679681e-07] [ 1.02679681e-07 3.18581706e-08 3.18581706e-08] [ 1.02679681e-07 -3.18581706e-08 -3.18581706e-08] [-1.02679681e-07 -3.18581706e-08 3.18581706e-08] [-1.02679681e-07 3.18581706e-08 -3.18581706e-08] [ 3.18581706e-08 1.02679681e-07 3.18581706e-08] [-3.18581706e-08 1.02679681e-07 -3.18581706e-08] [ 3.18581706e-08 -1.02679681e-07 -3.18581706e-08] [-3.18581706e-08 -1.02679681e-07 3.18581706e-08] [-3.79564862e-08 3.90400365e-08 1.05138272e-07] [ 3.79564862e-08 -3.90400365e-08 1.05138272e-07] [ 3.79564862e-08 3.90400365e-08 -1.05138272e-07] [-3.79564862e-08 -3.90400365e-08 -1.05138272e-07] [ 1.05138272e-07 -3.79564862e-08 3.90400365e-08] [ 1.05138272e-07 3.79564862e-08 -3.90400365e-08] [-1.05138272e-07 3.79564862e-08 3.90400365e-08] [-1.05138272e-07 -3.79564862e-08 -3.90400365e-08] [ 3.90400365e-08 1.05138272e-07 -3.79564862e-08] [-3.90400365e-08 1.05138272e-07 3.79564862e-08] [ 3.90400365e-08 -1.05138272e-07 3.79564862e-08] [-3.90400365e-08 -1.05138272e-07 -3.79564862e-08] [ 3.90400365e-08 -3.79564862e-08 1.05138272e-07] [-3.90400365e-08 3.79564862e-08 1.05138272e-07] [ 3.90400365e-08 3.79564862e-08 -1.05138272e-07] [-3.90400365e-08 -3.79564862e-08 -1.05138272e-07] [-3.79564862e-08 1.05138272e-07 3.90400365e-08] [ 3.79564862e-08 1.05138272e-07 -3.90400365e-08] [ 3.79564862e-08 -1.05138272e-07 3.90400365e-08] [-3.79564862e-08 -1.05138272e-07 -3.90400365e-08] [ 1.05138272e-07 3.90400365e-08 -3.79564862e-08] [ 1.05138272e-07 -3.90400365e-08 3.79564862e-08] [-1.05138272e-07 3.90400365e-08 3.79564862e-08] [-1.05138272e-07 -3.90400365e-08 -3.79564862e-08] [-3.79564862e-08 3.90400365e-08 1.05138272e-07] [ 3.79564862e-08 -3.90400365e-08 1.05138272e-07] [ 3.79564862e-08 3.90400365e-08 -1.05138272e-07] [-3.79564862e-08 -3.90400365e-08 -1.05138272e-07] [ 1.05138272e-07 -3.79564862e-08 3.90400365e-08] [ 1.05138272e-07 3.79564862e-08 -3.90400365e-08] [-1.05138272e-07 3.79564862e-08 3.90400365e-08] [-1.05138272e-07 -3.79564862e-08 -3.90400365e-08] [ 3.90400365e-08 1.05138272e-07 -3.79564862e-08] [-3.90400365e-08 1.05138272e-07 3.79564862e-08] [ 3.90400365e-08 -1.05138272e-07 3.79564862e-08] [-3.90400365e-08 -1.05138272e-07 -3.79564862e-08] [ 3.90400365e-08 -3.79564862e-08 1.05138272e-07] [-3.90400365e-08 3.79564862e-08 1.05138272e-07] [ 3.90400365e-08 3.79564862e-08 -1.05138272e-07] [-3.90400365e-08 -3.79564862e-08 -1.05138272e-07] [-3.79564862e-08 1.05138272e-07 3.90400365e-08] [ 3.79564862e-08 1.05138272e-07 -3.90400365e-08] [ 3.79564862e-08 -1.05138272e-07 3.90400365e-08] [-3.79564862e-08 -1.05138272e-07 -3.90400365e-08] [ 1.05138272e-07 3.90400365e-08 -3.79564862e-08] [ 1.05138272e-07 -3.90400365e-08 3.79564862e-08] [-1.05138272e-07 3.90400365e-08 3.79564862e-08] [-1.05138272e-07 -3.90400365e-08 -3.79564862e-08]] stress = [ 2.17858134e-06 2.17858134e-06 2.17858134e-06 -5.95904512e-24 -7.01711780e-36 6.22574788e-54] energy per atom = -20.792434454885683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cI82_217_acgh, while relaxed is A_cI82_229_achj. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.