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_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 18:18:09 5663.051298 76.1159 BFGS: 1 18:18:09 5651.429968 75.9277 BFGS: 2 18:18:09 5639.883605 75.7400 BFGS: 3 18:18:09 5628.396734 75.5535 BFGS: 4 18:18:09 5616.959574 75.3677 BFGS: 5 18:18:09 5605.565815 75.1824 BFGS: 6 18:18:09 5594.211252 74.9975 BFGS: 7 18:18:09 5582.892968 74.8130 BFGS: 8 18:18:09 5571.608882 74.6289 BFGS: 9 18:18:09 5560.357457 74.4451 BFGS: 10 18:18:09 5549.137526 74.2617 BFGS: 11 18:18:09 5537.948121 74.0794 BFGS: 12 18:18:09 5526.788105 73.8976 BFGS: 13 18:18:10 5515.656730 73.7163 BFGS: 14 18:18:10 5504.553427 73.5352 BFGS: 15 18:18:10 5493.477715 73.3545 BFGS: 16 18:18:10 5482.429167 73.1741 BFGS: 17 18:18:10 5471.407391 72.9940 BFGS: 18 18:18:10 5460.412015 72.8143 BFGS: 19 18:18:10 5449.442676 72.6349 BFGS: 20 18:18:10 5438.499013 72.4558 BFGS: 21 18:18:10 5427.580658 72.2770 BFGS: 22 18:18:10 5416.687228 72.0986 BFGS: 23 18:18:11 5405.818324 71.9204 BFGS: 24 18:18:11 5394.973475 71.7433 BFGS: 25 18:18:11 5384.152490 71.5668 BFGS: 26 18:18:11 5373.354887 71.3906 BFGS: 27 18:18:11 5362.579949 71.2147 BFGS: 28 18:18:12 5351.826942 71.0395 BFGS: 29 18:18:12 5341.095051 70.8655 BFGS: 30 18:18:12 5330.383668 70.6930 BFGS: 31 18:18:12 5319.691400 70.5213 BFGS: 32 18:18:12 5309.016986 70.3501 BFGS: 33 18:18:12 5298.359207 70.1791 BFGS: 34 18:18:13 5287.716770 70.0084 BFGS: 35 18:18:13 5277.088295 69.8381 BFGS: 36 18:18:13 5266.472300 69.6680 BFGS: 37 18:18:13 5255.867205 69.4982 BFGS: 38 18:18:14 5245.271337 69.3287 BFGS: 39 18:18:14 5234.682939 69.1593 BFGS: 40 18:18:14 5224.100193 68.9902 BFGS: 41 18:18:15 5213.521250 68.8213 BFGS: 42 18:18:15 5202.944273 68.6526 BFGS: 43 18:18:15 5192.367480 68.4840 BFGS: 44 18:18:15 5181.789206 68.3155 BFGS: 45 18:18:16 5171.207963 68.1470 BFGS: 46 18:18:16 5160.622466 67.9793 BFGS: 47 18:18:16 5150.031189 67.8121 BFGS: 48 18:18:16 5139.433369 67.6449 BFGS: 49 18:18:16 5128.829029 67.4777 BFGS: 50 18:18:16 5118.218508 67.3105 BFGS: 51 18:18:16 5107.601964 67.1458 BFGS: 52 18:18:16 5096.980432 66.9815 BFGS: 53 18:18:16 5086.355739 66.8171 BFGS: 54 18:18:16 5075.729108 66.6543 BFGS: 55 18:18:16 5065.203675 66.4929 BFGS: 56 18:18:16 5054.852532 66.3320 BFGS: 57 18:18:16 5044.652794 66.1713 BFGS: 58 18:18:16 5034.555430 66.0109 BFGS: 59 18:18:16 5024.526975 65.8508 BFGS: 60 18:18:17 5014.548745 65.6916 BFGS: 61 18:18:17 5004.610023 65.5331 BFGS: 62 18:18:17 4994.705081 65.3748 BFGS: 63 18:18:17 4984.830706 65.2168 BFGS: 64 18:18:17 4974.984940 65.0592 BFGS: 65 18:18:17 4965.166531 64.9019 BFGS: 66 18:18:17 4955.374638 64.7448 BFGS: 67 18:18:17 4945.608665 64.5881 BFGS: 68 18:18:17 4935.868170 64.4316 BFGS: 69 18:18:17 4926.152813 64.2755 BFGS: 70 18:18:17 4916.462321 64.1196 BFGS: 71 18:18:17 4906.796469 63.9640 BFGS: 72 18:18:17 4897.155063 63.8087 BFGS: 73 18:18:17 4887.537938 63.6537 BFGS: 74 18:18:18 4877.944945 63.4990 BFGS: 75 18:18:18 4868.375953 63.3445 BFGS: 76 18:18:18 4858.830840 63.1903 BFGS: 77 18:18:18 4849.309496 63.0364 BFGS: 78 18:18:18 4839.811820 62.8828 BFGS: 79 18:18:18 4830.337714 62.7294 BFGS: 80 18:18:18 4820.887089 62.5763 BFGS: 81 18:18:18 4811.459862 62.4235 BFGS: 82 18:18:19 4802.055950 62.2710 BFGS: 83 18:18:19 4792.675279 62.1187 BFGS: 84 18:18:19 4783.317774 61.9667 BFGS: 85 18:18:19 4773.983359 61.8152 BFGS: 86 18:18:19 4764.671752 61.6646 BFGS: 87 18:18:20 4755.382668 61.5143 BFGS: 88 18:18:20 4746.116094 61.3642 BFGS: 89 18:18:20 4736.872007 61.2143 BFGS: 90 18:18:20 4727.650378 61.0647 BFGS: 91 18:18:21 4718.451172 60.9154 BFGS: 92 18:18:21 4709.274354 60.7664 BFGS: 93 18:18:21 4700.119884 60.6176 BFGS: 94 18:18:21 4690.987724 60.4690 BFGS: 95 18:18:21 4681.877834 60.3207 BFGS: 96 18:18:21 4672.790174 60.1727 BFGS: 97 18:18:21 4663.724704 60.0249 BFGS: 98 18:18:21 4654.681372 59.8777 BFGS: 99 18:18:22 4645.659548 59.7312 BFGS: 100 18:18:22 4636.658901 59.5849 BFGS: 101 18:18:22 4627.679747 59.4397 BFGS: 102 18:18:22 4618.722874 59.2948 BFGS: 103 18:18:22 4609.787907 59.1501 BFGS: 104 18:18:22 4600.874631 59.0057 BFGS: 105 18:18:22 4591.982916 58.8615 BFGS: 106 18:18:22 4583.112677 58.7176 BFGS: 107 18:18:22 4574.263855 58.5739 BFGS: 108 18:18:22 4565.436401 58.4306 BFGS: 109 18:18:22 4556.630071 58.2881 BFGS: 110 18:18:22 4547.844081 58.1459 BFGS: 111 18:18:22 4539.078825 58.0039 BFGS: 112 18:18:22 4530.334495 57.8621 BFGS: 113 18:18:22 4521.611177 57.7206 BFGS: 114 18:18:22 4512.908900 57.5793 BFGS: 115 18:18:22 4504.227666 57.4382 BFGS: 116 18:18:22 4495.567459 57.2974 BFGS: 117 18:18:22 4486.928256 57.1568 BFGS: 118 18:18:23 4478.310031 57.0165 BFGS: 119 18:18:23 4469.712753 56.8764 BFGS: 120 18:18:23 4461.136374 56.7370 BFGS: 121 18:18:23 4452.581087 56.5981 BFGS: 122 18:18:23 4444.046973 56.4595 BFGS: 123 18:18:23 4435.533816 56.3211 BFGS: 124 18:18:23 4427.041482 56.1830 BFGS: 125 18:18:23 4418.569867 56.0455 BFGS: 126 18:18:23 4410.118543 55.9086 BFGS: 127 18:18:23 4401.687271 55.7720 BFGS: 128 18:18:23 4393.276157 55.6360 BFGS: 129 18:18:23 4384.884840 55.5010 BFGS: 130 18:18:23 4376.513110 55.3668 BFGS: 131 18:18:23 4368.161370 55.2340 BFGS: 132 18:18:23 4359.830825 55.1021 BFGS: 133 18:18:23 4351.520354 54.9707 BFGS: 134 18:18:23 4343.229531 54.8395 BFGS: 135 18:18:23 4334.958281 54.7085 BFGS: 136 18:18:23 4326.706519 54.5783 BFGS: 137 18:18:23 4318.475140 54.4485 BFGS: 138 18:18:23 4310.264042 54.3189 BFGS: 139 18:18:23 4302.072910 54.1895 BFGS: 140 18:18:23 4293.901538 54.0604 BFGS: 141 18:18:23 4285.749786 53.9315 BFGS: 142 18:18:23 4277.617551 53.8027 BFGS: 143 18:18:23 4269.504750 53.6743 BFGS: 144 18:18:23 4261.411290 53.5465 BFGS: 145 18:18:24 4253.338267 53.4192 BFGS: 146 18:18:24 4245.285798 53.2922 BFGS: 147 18:18:24 4237.253253 53.1653 BFGS: 148 18:18:24 4229.240255 53.0387 BFGS: 149 18:18:24 4221.246557 52.9127 BFGS: 150 18:18:24 4213.271597 52.7885 BFGS: 151 18:18:24 4205.315012 52.6647 BFGS: 152 18:18:24 4197.376989 52.5410 BFGS: 153 18:18:24 4189.457587 52.4176 BFGS: 154 18:18:24 4181.556801 52.2946 BFGS: 155 18:18:24 4173.674730 52.1722 BFGS: 156 18:18:24 4165.811657 52.0501 BFGS: 157 18:18:24 4157.967388 51.9283 BFGS: 158 18:18:24 4150.141771 51.8073 BFGS: 159 18:18:24 4142.334913 51.6865 BFGS: 160 18:18:24 4134.546563 51.5660 BFGS: 161 18:18:24 4126.776549 51.4456 BFGS: 162 18:18:24 4119.024752 51.3255 BFGS: 163 18:18:25 4111.291079 51.2055 BFGS: 164 18:18:25 4103.575457 51.0857 BFGS: 165 18:18:25 4095.877809 50.9664 BFGS: 166 18:18:25 4088.198326 50.8474 BFGS: 167 18:18:25 4080.536968 50.7286 BFGS: 168 18:18:25 4072.893605 50.6100 BFGS: 169 18:18:25 4065.268084 50.4926 BFGS: 170 18:18:25 4057.660194 50.3758 BFGS: 171 18:18:25 4050.069460 50.2592 BFGS: 172 18:18:25 4042.495991 50.1427 BFGS: 173 18:18:25 4034.939831 50.0265 BFGS: 174 18:18:25 4027.400989 49.9106 BFGS: 175 18:18:25 4019.879226 49.7955 BFGS: 176 18:18:25 4012.373863 49.6805 BFGS: 177 18:18:25 4004.885211 49.5660 BFGS: 178 18:18:25 3997.413637 49.4521 BFGS: 179 18:18:25 3989.959575 49.3384 BFGS: 180 18:18:25 3982.522779 49.2249 BFGS: 181 18:18:25 3975.103090 49.1115 BFGS: 182 18:18:25 3967.700397 48.9985 BFGS: 183 18:18:26 3960.314460 48.8864 BFGS: 184 18:18:26 3952.944449 48.7746 BFGS: 185 18:18:26 3945.590371 48.6630 BFGS: 186 18:18:26 3938.252519 48.5516 BFGS: 187 18:18:26 3930.931040 48.4407 BFGS: 188 18:18:26 3923.625968 48.3307 BFGS: 189 18:18:26 3916.337101 48.2212 BFGS: 190 18:18:26 3909.064235 48.1119 BFGS: 191 18:18:26 3901.807476 48.0028 BFGS: 192 18:18:26 3894.566872 47.8939 BFGS: 193 18:18:26 3887.342438 47.7852 BFGS: 194 18:18:26 3880.134166 47.6767 BFGS: 195 18:18:26 3872.942025 47.5685 BFGS: 196 18:18:26 3865.766255 47.4607 BFGS: 197 18:18:26 3858.606819 47.3530 BFGS: 198 18:18:26 3851.463623 47.2455 BFGS: 199 18:18:26 3844.336593 47.1381 BFGS: 200 18:18:26 3837.225671 47.0309 BFGS: 201 18:18:26 3830.130805 46.9240 BFGS: 202 18:18:26 3823.051941 46.8174 BFGS: 203 18:18:26 3815.989142 46.7120 BFGS: 204 18:18:27 3808.942663 46.6073 BFGS: 205 18:18:27 3801.912266 46.5027 BFGS: 206 18:18:27 3794.897608 46.3990 BFGS: 207 18:18:27 3787.897012 46.2960 BFGS: 208 18:18:27 3780.910596 46.1932 BFGS: 209 18:18:27 3773.938745 46.0906 BFGS: 210 18:18:27 3766.981689 45.9881 BFGS: 211 18:18:27 3760.039565 45.8857 BFGS: 212 18:18:27 3753.112452 45.7835 BFGS: 213 18:18:27 3746.200392 45.6815 BFGS: 214 18:18:27 3739.303407 45.5797 BFGS: 215 18:18:27 3732.421477 45.4785 BFGS: 216 18:18:27 3725.554865 45.3776 BFGS: 217 18:18:27 3718.703588 45.2770 BFGS: 218 18:18:27 3711.867480 45.1765 BFGS: 219 18:18:27 3705.046434 45.0762 BFGS: 220 18:18:27 3698.240378 44.9760 BFGS: 221 18:18:27 3691.449260 44.8760 BFGS: 222 18:18:28 3684.673000 44.7767 BFGS: 223 18:18:28 3677.913211 44.6778 BFGS: 224 18:18:28 3671.169730 44.5797 BFGS: 225 18:18:28 3664.441902 44.4823 BFGS: 226 18:18:28 3657.729041 44.3852 BFGS: 227 18:18:28 3651.030776 44.2883 BFGS: 228 18:18:28 3644.346970 44.1916 BFGS: 229 18:18:28 3637.677535 44.0952 BFGS: 230 18:18:28 3631.022533 44.0000 BFGS: 231 18:18:28 3624.383858 43.9052 BFGS: 232 18:18:28 3617.760911 43.8105 BFGS: 233 18:18:28 3611.153094 43.7159 BFGS: 234 18:18:28 3604.560028 43.6215 BFGS: 235 18:18:28 3597.981468 43.5273 BFGS: 236 18:18:29 3591.417248 43.4332 BFGS: 237 18:18:29 3584.867257 43.3393 BFGS: 238 18:18:29 3578.331412 43.2456 BFGS: 239 18:18:29 3571.809649 43.1519 BFGS: 240 18:18:29 3565.301917 43.0585 BFGS: 241 18:18:29 3558.808173 42.9652 BFGS: 242 18:18:29 3552.328332 42.8727 BFGS: 243 18:18:29 3545.861454 42.7803 BFGS: 244 18:18:29 3539.407747 42.6881 BFGS: 245 18:18:29 3532.967304 42.5967 BFGS: 246 18:18:29 3526.539811 42.5054 BFGS: 247 18:18:29 3520.125456 42.4143 BFGS: 248 18:18:29 3513.724364 42.3233 BFGS: 249 18:18:29 3507.336601 42.2325 BFGS: 250 18:18:29 3500.962200 42.1418 BFGS: 251 18:18:30 3494.601172 42.0512 BFGS: 252 18:18:30 3488.253517 41.9608 BFGS: 253 18:18:30 3481.919223 41.8705 BFGS: 254 18:18:30 3475.598277 41.7804 BFGS: 255 18:18:30 3469.290660 41.6904 BFGS: 256 18:18:30 3462.996353 41.6005 BFGS: 257 18:18:30 3456.715328 41.5111 BFGS: 258 18:18:30 3450.447316 41.4221 BFGS: 259 18:18:30 3444.192020 41.3334 BFGS: 260 18:18:30 3437.949607 41.2447 BFGS: 261 18:18:30 3431.720170 41.1562 BFGS: 262 18:18:30 3425.503752 41.0679 BFGS: 263 18:18:30 3419.300372 40.9796 BFGS: 264 18:18:30 3413.110029 40.8916 BFGS: 265 18:18:30 3406.932687 40.8043 BFGS: 266 18:18:30 3400.767835 40.7178 BFGS: 267 18:18:30 3394.615695 40.6314 BFGS: 268 18:18:30 3388.476254 40.5452 BFGS: 269 18:18:30 3382.349496 40.4591 BFGS: 270 18:18:30 3376.235407 40.3731 BFGS: 271 18:18:30 3370.133969 40.2873 BFGS: 272 18:18:30 3364.045165 40.2016 BFGS: 273 18:18:30 3357.968976 40.1160 BFGS: 274 18:18:30 3351.905361 40.0310 BFGS: 275 18:18:30 3345.854309 39.9463 BFGS: 276 18:18:30 3339.815829 39.8617 BFGS: 277 18:18:31 3333.789908 39.7773 BFGS: 278 18:18:31 3327.776525 39.6929 BFGS: 279 18:18:31 3321.775655 39.6087 BFGS: 280 18:18:31 3315.787270 39.5247 BFGS: 281 18:18:31 3309.811340 39.4407 BFGS: 282 18:18:31 3303.847836 39.3569 BFGS: 283 18:18:31 3297.896731 39.2733 BFGS: 284 18:18:31 3291.957995 39.1897 BFGS: 285 18:18:31 3286.031603 39.1063 BFGS: 286 18:18:31 3280.117528 39.0230 BFGS: 287 18:18:31 3274.215736 38.9401 BFGS: 288 18:18:31 3268.325588 38.8577 BFGS: 289 18:18:31 3262.446517 38.7753 BFGS: 290 18:18:31 3256.578832 38.6931 BFGS: 291 18:18:31 3250.722730 38.6110 BFGS: 292 18:18:31 3244.878337 38.5291 BFGS: 293 18:18:31 3239.045730 38.4472 BFGS: 294 18:18:31 3233.224955 38.3655 BFGS: 295 18:18:31 3227.416038 38.2839 BFGS: 296 18:18:31 3221.618991 38.2024 BFGS: 297 18:18:31 3215.833794 38.1215 BFGS: 298 18:18:31 3210.060508 38.0409 BFGS: 299 18:18:31 3204.299064 37.9609 BFGS: 300 18:18:31 3198.549958 37.8811 BFGS: 301 18:18:31 3192.813013 37.8015 BFGS: 302 18:18:31 3187.088009 37.7220 BFGS: 303 18:18:31 3181.374709 37.6435 BFGS: 304 18:18:32 3175.672622 37.5654 BFGS: 305 18:18:32 3169.981668 37.4875 BFGS: 306 18:18:32 3164.301891 37.4096 BFGS: 307 18:18:32 3158.633324 37.3319 BFGS: 308 18:18:32 3152.975989 37.2543 BFGS: 309 18:18:32 3147.329901 37.1767 BFGS: 310 18:18:32 3141.695067 37.0994 BFGS: 311 18:18:32 3136.071491 37.0221 BFGS: 312 18:18:32 3130.459172 36.9450 BFGS: 313 18:18:32 3124.858106 36.8679 BFGS: 314 18:18:32 3119.268286 36.7910 BFGS: 315 18:18:32 3113.689705 36.7142 BFGS: 316 18:18:32 3108.122350 36.6375 BFGS: 317 18:18:32 3102.566212 36.5609 BFGS: 318 18:18:32 3097.021277 36.4845 BFGS: 319 18:18:32 3091.487531 36.4081 BFGS: 320 18:18:32 3085.964959 36.3319 BFGS: 321 18:18:32 3080.453547 36.2558 BFGS: 322 18:18:32 3074.953278 36.1798 BFGS: 323 18:18:32 3069.464136 36.1039 BFGS: 324 18:18:32 3063.986105 36.0281 BFGS: 325 18:18:32 3058.519167 35.9525 BFGS: 326 18:18:32 3053.063306 35.8769 BFGS: 327 18:18:32 3047.618504 35.8015 BFGS: 328 18:18:32 3042.184743 35.7262 BFGS: 329 18:18:32 3036.762006 35.6510 BFGS: 330 18:18:32 3031.350275 35.5758 BFGS: 331 18:18:32 3025.949532 35.5009 BFGS: 332 18:18:33 3020.559758 35.4260 BFGS: 333 18:18:33 3015.180932 35.3513 BFGS: 334 18:18:33 3009.813049 35.2768 BFGS: 335 18:18:33 3004.456095 35.2023 BFGS: 336 18:18:33 2999.110051 35.1280 BFGS: 337 18:18:33 2993.774898 35.0537 BFGS: 338 18:18:33 2988.450618 34.9796 BFGS: 339 18:18:33 2983.137191 34.9056 BFGS: 340 18:18:33 2977.834597 34.8317 BFGS: 341 18:18:33 2972.542815 34.7579 BFGS: 342 18:18:33 2967.261827 34.6842 BFGS: 343 18:18:33 2961.991613 34.6106 BFGS: 344 18:18:33 2956.732152 34.5372 BFGS: 345 18:18:33 2951.483426 34.4638 BFGS: 346 18:18:33 2946.245414 34.3906 BFGS: 347 18:18:33 2941.018099 34.3174 BFGS: 348 18:18:33 2935.801460 34.2444 BFGS: 349 18:18:33 2930.595479 34.1714 BFGS: 350 18:18:33 2925.400136 34.0986 BFGS: 351 18:18:33 2920.215413 34.0259 BFGS: 352 18:18:33 2915.041289 33.9534 BFGS: 353 18:18:33 2909.877434 33.8814 BFGS: 354 18:18:33 2904.722783 33.8095 BFGS: 355 18:18:33 2899.577675 33.7377 BFGS: 356 18:18:33 2894.442347 33.6661 BFGS: 357 18:18:33 2889.316956 33.5945 BFGS: 358 18:18:33 2884.201611 33.5230 BFGS: 359 18:18:34 2879.096383 33.4516 BFGS: 360 18:18:34 2874.001317 33.3803 BFGS: 361 18:18:34 2868.916443 33.3091 BFGS: 362 18:18:34 2863.841775 33.2380 BFGS: 363 18:18:34 2858.777321 33.1670 BFGS: 364 18:18:34 2853.723081 33.0962 BFGS: 365 18:18:34 2848.679052 33.0254 BFGS: 366 18:18:34 2843.645226 32.9547 BFGS: 367 18:18:34 2838.621594 32.8841 BFGS: 368 18:18:34 2833.608146 32.8136 BFGS: 369 18:18:34 2828.604869 32.7433 BFGS: 370 18:18:34 2823.611750 32.6730 BFGS: 371 18:18:34 2818.628776 32.6028 BFGS: 372 18:18:34 2813.655931 32.5327 BFGS: 373 18:18:34 2808.693203 32.4627 BFGS: 374 18:18:34 2803.740575 32.3929 BFGS: 375 18:18:34 2798.798032 32.3231 BFGS: 376 18:18:34 2793.865559 32.2534 BFGS: 377 18:18:34 2788.943140 32.1838 BFGS: 378 18:18:34 2784.030759 32.1143 BFGS: 379 18:18:35 2779.128400 32.0449 BFGS: 380 18:18:35 2774.236037 31.9759 BFGS: 381 18:18:35 2769.353850 31.9074 BFGS: 382 18:18:35 2764.482175 31.8390 BFGS: 383 18:18:35 2759.620767 31.7707 BFGS: 384 18:18:35 2754.769448 31.7025 BFGS: 385 18:18:35 2749.928089 31.6344 BFGS: 386 18:18:35 2745.096597 31.5664 BFGS: 387 18:18:35 2740.274902 31.4985 BFGS: 388 18:18:35 2735.462952 31.4307 BFGS: 389 18:18:35 2730.660701 31.3633 BFGS: 390 18:18:35 2725.868462 31.2963 BFGS: 391 18:18:35 2721.086629 31.2293 BFGS: 392 18:18:35 2716.314988 31.1625 BFGS: 393 18:18:36 2711.553378 31.0957 BFGS: 394 18:18:36 2706.801679 31.0291 BFGS: 395 18:18:36 2702.059774 30.9628 BFGS: 396 18:18:36 2697.327201 30.8966 BFGS: 397 18:18:36 2692.604013 30.8305 BFGS: 398 18:18:36 2687.890242 30.7645 BFGS: 399 18:18:36 2683.185900 30.6987 BFGS: 400 18:18:36 2678.491384 30.6336 BFGS: 401 18:18:36 2673.808225 30.5686 BFGS: 402 18:18:36 2669.135841 30.5036 BFGS: 403 18:18:36 2664.473803 30.4388 BFGS: 404 18:18:36 2659.821798 30.3741 BFGS: 405 18:18:36 2655.179592 30.3095 BFGS: 406 18:18:36 2650.547012 30.2450 BFGS: 407 18:18:36 2645.923929 30.1805 BFGS: 408 18:18:36 2641.310243 30.1162 BFGS: 409 18:18:36 2636.705878 30.0519 BFGS: 410 18:18:36 2632.110763 29.9881 BFGS: 411 18:18:37 2627.525756 29.9251 BFGS: 412 18:18:37 2622.953648 29.8627 BFGS: 413 18:18:37 2618.394993 29.8003 BFGS: 414 18:18:37 2613.848513 29.7383 BFGS: 415 18:18:37 2609.312869 29.6767 BFGS: 416 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18:20:18 291.680164 2.6057 BFGS: 1870 18:20:18 291.281958 2.6020 BFGS: 1871 18:20:18 290.884280 2.5984 BFGS: 1872 18:20:18 290.487129 2.5948 BFGS: 1873 18:20:18 290.090504 2.5911 BFGS: 1874 18:20:18 289.694405 2.5875 BFGS: 1875 18:20:18 289.298832 2.5839 BFGS: 1876 18:20:18 288.903785 2.5802 BFGS: 1877 18:20:19 288.509263 2.5766 BFGS: 1878 18:20:19 288.115265 2.5730 BFGS: 1879 18:20:19 287.721791 2.5694 BFGS: 1880 18:20:19 287.328841 2.5658 BFGS: 1881 18:20:19 286.936414 2.5622 BFGS: 1882 18:20:19 286.544509 2.5586 BFGS: 1883 18:20:19 286.153128 2.5550 BFGS: 1884 18:20:19 285.762267 2.5514 BFGS: 1885 18:20:19 285.371929 2.5478 BFGS: 1886 18:20:19 284.982111 2.5442 BFGS: 1887 18:20:19 284.592814 2.5406 BFGS: 1888 18:20:19 284.204036 2.5370 BFGS: 1889 18:20:19 283.815778 2.5334 BFGS: 1890 18:20:19 283.428040 2.5298 BFGS: 1891 18:20:19 283.040819 2.5263 BFGS: 1892 18:20:19 282.654117 2.5227 BFGS: 1893 18:20:20 282.267933 2.5191 BFGS: 1894 18:20:20 281.882265 2.5155 BFGS: 1895 18:20:20 281.497114 2.5120 BFGS: 1896 18:20:20 281.112479 2.5084 BFGS: 1897 18:20:20 280.728360 2.5048 BFGS: 1898 18:20:20 280.344755 2.5013 BFGS: 1899 18:20:20 279.961666 2.4977 BFGS: 1900 18:20:20 279.579090 2.4941 BFGS: 1901 18:20:20 279.197028 2.4906 BFGS: 1902 18:20:20 278.815478 2.4870 BFGS: 1903 18:20:20 278.434441 2.4835 BFGS: 1904 18:20:20 278.053916 2.4799 BFGS: 1905 18:20:20 277.673903 2.4764 BFGS: 1906 18:20:20 277.294400 2.4729 BFGS: 1907 18:20:20 276.915407 2.4693 BFGS: 1908 18:20:20 276.536925 2.4658 BFGS: 1909 18:20:21 276.158951 2.4623 BFGS: 1910 18:20:21 275.781486 2.4587 BFGS: 1911 18:20:21 275.404529 2.4552 BFGS: 1912 18:20:21 275.028079 2.4517 BFGS: 1913 18:20:21 274.652137 2.4481 BFGS: 1914 18:20:21 274.276701 2.4446 BFGS: 1915 18:20:21 273.901770 2.4411 BFGS: 1916 18:20:21 273.527345 2.4376 BFGS: 1917 18:20:21 273.153424 2.4341 BFGS: 1918 18:20:21 272.780007 2.4306 BFGS: 1919 18:20:21 272.407094 2.4271 BFGS: 1920 18:20:21 272.034684 2.4235 BFGS: 1921 18:20:21 271.662776 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1948 18:20:23 261.808839 2.3263 BFGS: 1949 18:20:23 261.450738 2.3229 BFGS: 1950 18:20:23 261.093120 2.3194 BFGS: 1951 18:20:23 260.735985 2.3160 BFGS: 1952 18:20:23 260.379332 2.3126 BFGS: 1953 18:20:23 260.023160 2.3091 BFGS: 1954 18:20:23 259.667469 2.3057 BFGS: 1955 18:20:23 259.312257 2.3023 BFGS: 1956 18:20:23 258.957520 2.2990 BFGS: 1957 18:20:24 258.603380 2.2957 BFGS: 1958 18:20:24 258.249845 2.2924 BFGS: 1959 18:20:24 257.896905 2.2891 BFGS: 1960 18:20:24 257.544553 2.2858 BFGS: 1961 18:20:24 257.192782 2.2825 BFGS: 1962 18:20:24 256.841584 2.2792 BFGS: 1963 18:20:24 256.490953 2.2759 BFGS: 1964 18:20:24 256.140882 2.2727 BFGS: 1965 18:20:24 255.791364 2.2694 BFGS: 1966 18:20:24 255.442395 2.2661 BFGS: 1967 18:20:24 255.093967 2.2628 BFGS: 1968 18:20:24 254.746077 2.2596 BFGS: 1969 18:20:24 254.398718 2.2563 BFGS: 1970 18:20:24 254.051886 2.2530 BFGS: 1971 18:20:24 253.705577 2.2498 BFGS: 1972 18:20:24 253.359785 2.2465 BFGS: 1973 18:20:25 253.014508 2.2433 BFGS: 1974 18:20:25 252.669741 2.2400 BFGS: 1975 18:20:25 252.325480 2.2368 BFGS: 1976 18:20:25 251.981723 2.2335 BFGS: 1977 18:20:25 251.638465 2.2303 BFGS: 1978 18:20:25 251.295703 2.2270 BFGS: 1979 18:20:25 250.953435 2.2238 BFGS: 1980 18:20:25 250.611646 2.2207 BFGS: 1981 18:20:25 250.270513 2.2177 BFGS: 1982 18:20:25 249.930023 2.2146 BFGS: 1983 18:20:25 249.590166 2.2116 BFGS: 1984 18:20:25 249.250929 2.2086 BFGS: 1985 18:20:25 248.912301 2.2055 BFGS: 1986 18:20:25 248.574272 2.2025 BFGS: 1987 18:20:25 248.236829 2.1995 BFGS: 1988 18:20:25 247.899963 2.1964 BFGS: 1989 18:20:26 247.563663 2.1934 BFGS: 1990 18:20:26 247.227920 2.1904 BFGS: 1991 18:20:26 246.892724 2.1874 BFGS: 1992 18:20:26 246.558067 2.1844 BFGS: 1993 18:20:26 246.223939 2.1814 BFGS: 1994 18:20:26 245.890333 2.1783 BFGS: 1995 18:20:26 245.557241 2.1753 BFGS: 1996 18:20:26 245.224654 2.1723 BFGS: 1997 18:20:26 244.892566 2.1693 BFGS: 1998 18:20:26 244.560970 2.1663 BFGS: 1999 18:20:26 244.229854 2.1634 BFGS: 2000 18:20:26 243.899475 2.1605 BFGS: 2001 18:20:26 243.569886 2.1577 BFGS: 2002 18:20:26 243.241052 2.1548 BFGS: 2003 18:20:26 242.912943 2.1519 BFGS: 2004 18:20:26 242.585528 2.1490 BFGS: 2005 18:20:26 242.258779 2.1462 BFGS: 2006 18:20:27 241.932671 2.1433 BFGS: 2007 18:20:27 241.607180 2.1404 BFGS: 2008 18:20:27 241.282282 2.1375 BFGS: 2009 18:20:27 240.957957 2.1347 BFGS: 2010 18:20:27 240.634185 2.1318 BFGS: 2011 18:20:27 240.310948 2.1290 BFGS: 2012 18:20:27 239.988229 2.1261 BFGS: 2013 18:20:27 239.666013 2.1232 BFGS: 2014 18:20:27 239.344285 2.1204 BFGS: 2015 18:20:27 239.023031 2.1175 BFGS: 2016 18:20:27 238.702240 2.1147 BFGS: 2017 18:20:27 238.381901 2.1119 BFGS: 2018 18:20:27 238.062002 2.1090 BFGS: 2019 18:20:27 237.742534 2.1062 BFGS: 2020 18:20:27 237.423489 2.1033 BFGS: 2021 18:20:27 237.104859 2.1005 BFGS: 2022 18:20:28 236.786635 2.0977 BFGS: 2023 18:20:28 236.468812 2.0948 BFGS: 2024 18:20:28 236.151383 2.0920 BFGS: 2025 18:20:28 235.834342 2.0892 BFGS: 2026 18:20:28 235.517685 2.0864 BFGS: 2027 18:20:28 235.201407 2.0835 BFGS: 2028 18:20:28 234.885504 2.0807 BFGS: 2029 18:20:28 234.569972 2.0779 BFGS: 2030 18:20:28 234.254807 2.0751 BFGS: 2031 18:20:28 233.940007 2.0723 BFGS: 2032 18:20:28 233.625568 2.0695 BFGS: 2033 18:20:28 233.311489 2.0667 BFGS: 2034 18:20:28 232.997766 2.0639 BFGS: 2035 18:20:28 232.684398 2.0611 BFGS: 2036 18:20:28 232.371384 2.0583 BFGS: 2037 18:20:28 232.058721 2.0555 BFGS: 2038 18:20:29 231.746408 2.0527 BFGS: 2039 18:20:29 231.434444 2.0499 BFGS: 2040 18:20:29 231.122827 2.0471 BFGS: 2041 18:20:29 230.811578 2.0444 BFGS: 2042 18:20:29 230.500697 2.0417 BFGS: 2043 18:20:29 230.190182 2.0389 BFGS: 2044 18:20:29 229.880033 2.0362 BFGS: 2045 18:20:29 229.570241 2.0335 BFGS: 2046 18:20:29 229.260678 2.0308 BFGS: 2047 18:20:29 228.951344 2.0282 BFGS: 2048 18:20:29 228.642240 2.0255 BFGS: 2049 18:20:29 228.333369 2.0228 BFGS: 2050 18:20:29 228.024731 2.0202 BFGS: 2051 18:20:29 227.716330 2.0175 BFGS: 2052 18:20:29 227.408167 2.0148 BFGS: 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211.470103 1.8766 BFGS: 2106 18:20:33 211.177246 1.8741 BFGS: 2107 18:20:33 210.884675 1.8715 BFGS: 2108 18:20:33 210.592390 1.8689 BFGS: 2109 18:20:33 210.300390 1.8664 BFGS: 2110 18:20:33 210.008673 1.8638 BFGS: 2111 18:20:33 209.717239 1.8612 BFGS: 2112 18:20:33 209.426085 1.8587 BFGS: 2113 18:20:33 209.135211 1.8561 BFGS: 2114 18:20:33 208.844615 1.8536 BFGS: 2115 18:20:33 208.554296 1.8510 BFGS: 2116 18:20:33 208.264252 1.8484 BFGS: 2117 18:20:33 207.974483 1.8459 BFGS: 2118 18:20:34 207.684986 1.8433 BFGS: 2119 18:20:34 207.395759 1.8408 BFGS: 2120 18:20:34 207.106802 1.8382 BFGS: 2121 18:20:34 206.818113 1.8357 BFGS: 2122 18:20:34 206.529689 1.8331 BFGS: 2123 18:20:34 206.241529 1.8306 BFGS: 2124 18:20:34 205.953631 1.8280 BFGS: 2125 18:20:34 205.665994 1.8254 BFGS: 2126 18:20:34 205.378615 1.8229 BFGS: 2127 18:20:34 205.091491 1.8203 BFGS: 2128 18:20:34 204.804622 1.8178 BFGS: 2129 18:20:34 204.518005 1.8152 BFGS: 2130 18:20:34 204.231638 1.8127 BFGS: 2131 18:20:34 203.945517 1.8101 BFGS: 2132 18:20:34 203.659642 1.8076 BFGS: 2133 18:20:35 203.374010 1.8050 BFGS: 2134 18:20:35 203.088617 1.8025 BFGS: 2135 18:20:35 202.803461 1.7999 BFGS: 2136 18:20:35 202.518541 1.7973 BFGS: 2137 18:20:35 202.233852 1.7948 BFGS: 2138 18:20:35 201.949392 1.7922 BFGS: 2139 18:20:35 201.665158 1.7897 BFGS: 2140 18:20:35 201.381146 1.7871 BFGS: 2141 18:20:35 201.097354 1.7846 BFGS: 2142 18:20:35 200.813779 1.7820 BFGS: 2143 18:20:35 200.530416 1.7794 BFGS: 2144 18:20:35 200.247262 1.7769 BFGS: 2145 18:20:35 199.964314 1.7743 BFGS: 2146 18:20:35 199.681567 1.7717 BFGS: 2147 18:20:35 199.399018 1.7692 BFGS: 2148 18:20:36 199.116662 1.7666 BFGS: 2149 18:20:36 198.834495 1.7640 BFGS: 2150 18:20:36 198.552512 1.7615 BFGS: 2151 18:20:36 198.270708 1.7589 BFGS: 2152 18:20:36 197.989080 1.7563 BFGS: 2153 18:20:36 197.707621 1.7538 BFGS: 2154 18:20:36 197.426326 1.7512 BFGS: 2155 18:20:36 197.145189 1.7486 BFGS: 2156 18:20:36 196.864205 1.7460 BFGS: 2157 18:20:36 196.583368 1.7434 BFGS: 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47.267579 1.2191 BFGS: 3011 18:21:11 47.228688 1.2182 BFGS: 3012 18:21:11 47.189763 1.2172 BFGS: 3013 18:21:11 47.150802 1.2162 BFGS: 3014 18:21:11 47.111803 1.2151 BFGS: 3015 18:21:11 47.072764 1.2140 BFGS: 3016 18:21:11 47.033684 1.2128 BFGS: 3017 18:21:11 46.994560 1.2115 BFGS: 3018 18:21:12 46.955391 1.2102 BFGS: 3019 18:21:12 46.916176 1.2088 BFGS: 3020 18:21:12 46.876913 1.2073 BFGS: 3021 18:21:12 46.837604 1.2058 BFGS: 3022 18:21:12 46.798265 1.2042 BFGS: 3023 18:21:12 46.758887 1.2026 BFGS: 3024 18:21:12 46.719463 1.2009 BFGS: 3025 18:21:12 46.679985 1.1991 BFGS: 3026 18:21:12 46.640445 1.1973 BFGS: 3027 18:21:12 46.600836 1.1954 BFGS: 3028 18:21:12 46.561151 1.1934 BFGS: 3029 18:21:12 46.521381 1.1913 BFGS: 3030 18:21:12 46.481519 1.1892 BFGS: 3031 18:21:12 46.441558 1.1870 BFGS: 3032 18:21:12 46.401490 1.1848 BFGS: 3033 18:21:12 46.361308 1.1825 BFGS: 3034 18:21:12 46.321004 1.1801 BFGS: 3035 18:21:12 46.280571 1.1776 BFGS: 3036 18:21:12 46.240002 1.1751 BFGS: 3037 18:21:12 46.199288 1.1725 BFGS: 3038 18:21:12 46.158424 1.1698 BFGS: 3039 18:21:12 46.117400 1.1670 BFGS: 3040 18:21:12 46.076211 1.1642 BFGS: 3041 18:21:12 46.034848 1.1613 BFGS: 3042 18:21:12 45.993305 1.1583 BFGS: 3043 18:21:12 45.951573 1.1553 BFGS: 3044 18:21:12 45.909647 1.1522 BFGS: 3045 18:21:12 45.867518 1.1490 BFGS: 3046 18:21:12 45.825179 1.1457 BFGS: 3047 18:21:12 45.782624 1.1424 BFGS: 3048 18:21:12 45.739845 1.1390 BFGS: 3049 18:21:13 45.696836 1.1355 BFGS: 3050 18:21:13 45.653588 1.1319 BFGS: 3051 18:21:13 45.610096 1.1283 BFGS: 3052 18:21:13 45.566353 1.1245 BFGS: 3053 18:21:13 45.522351 1.1207 BFGS: 3054 18:21:13 45.478085 1.1169 BFGS: 3055 18:21:13 45.433546 1.1129 BFGS: 3056 18:21:13 45.388729 1.1089 BFGS: 3057 18:21:13 45.343628 1.1048 BFGS: 3058 18:21:13 45.298235 1.1006 BFGS: 3059 18:21:13 45.252545 1.0963 BFGS: 3060 18:21:13 45.206551 1.0920 BFGS: 3061 18:21:13 45.160247 1.0875 BFGS: 3062 18:21:13 45.113627 1.0830 BFGS: 3063 18:21:13 45.066685 1.0784 BFGS: 3064 18:21:13 45.019415 1.0738 BFGS: 3065 18:21:13 44.971811 1.0690 BFGS: 3066 18:21:13 44.923868 1.0642 BFGS: 3067 18:21:13 44.875580 1.0593 BFGS: 3068 18:21:13 44.826941 1.0543 BFGS: 3069 18:21:13 44.777947 1.0492 BFGS: 3070 18:21:13 44.728592 1.0441 BFGS: 3071 18:21:13 44.678871 1.0389 BFGS: 3072 18:21:13 44.628778 1.0335 BFGS: 3073 18:21:13 44.578310 1.0282 BFGS: 3074 18:21:13 44.527462 1.0227 BFGS: 3075 18:21:13 44.476228 1.0171 BFGS: 3076 18:21:13 44.424605 1.0115 BFGS: 3077 18:21:13 44.372589 1.0058 BFGS: 3078 18:21:13 44.320174 1.0000 BFGS: 3079 18:21:13 44.267357 0.9942 BFGS: 3080 18:21:13 44.214135 0.9882 BFGS: 3081 18:21:13 44.160503 0.9822 BFGS: 3082 18:21:13 44.106458 0.9761 BFGS: 3083 18:21:14 44.051996 0.9699 BFGS: 3084 18:21:14 43.997115 0.9637 BFGS: 3085 18:21:14 43.941811 0.9574 BFGS: 3086 18:21:14 43.886081 0.9510 BFGS: 3087 18:21:14 43.829923 0.9445 BFGS: 3088 18:21:14 43.773334 0.9379 BFGS: 3089 18:21:14 43.716312 0.9313 BFGS: 3090 18:21:14 43.658853 0.9246 BFGS: 3091 18:21:14 43.600957 0.9178 BFGS: 3092 18:21:14 43.542622 0.9110 BFGS: 3093 18:21:14 43.483844 0.9041 BFGS: 3094 18:21:14 43.424624 0.8971 BFGS: 3095 18:21:14 43.364959 0.8900 BFGS: 3096 18:21:14 43.304849 0.8829 BFGS: 3097 18:21:14 43.244292 0.8757 BFGS: 3098 18:21:14 43.183287 0.8684 BFGS: 3099 18:21:14 43.121834 0.8611 BFGS: 3100 18:21:14 43.059932 0.8537 BFGS: 3101 18:21:14 42.997581 0.8463 BFGS: 3102 18:21:14 42.934781 0.8387 BFGS: 3103 18:21:14 42.871531 0.8312 BFGS: 3104 18:21:14 42.807833 0.8235 BFGS: 3105 18:21:14 42.743686 0.8158 BFGS: 3106 18:21:14 42.679090 0.8081 BFGS: 3107 18:21:14 42.614047 0.8002 BFGS: 3108 18:21:14 42.548558 0.7924 BFGS: 3109 18:21:14 42.482624 0.7844 BFGS: 3110 18:21:14 42.416245 0.7764 BFGS: 3111 18:21:14 42.349424 0.7684 BFGS: 3112 18:21:14 42.282161 0.7603 BFGS: 3113 18:21:14 42.214460 0.7522 BFGS: 3114 18:21:14 42.146321 0.7440 BFGS: 3115 18:21:15 42.077747 0.7357 BFGS: 3116 18:21:15 42.008741 0.7275 BFGS: 3117 18:21:15 41.939304 0.7191 BFGS: 3118 18:21:15 41.869439 0.7108 BFGS: 3119 18:21:15 41.799150 0.7023 BFGS: 3120 18:21:15 41.728439 0.6939 BFGS: 3121 18:21:15 41.657309 0.6854 BFGS: 3122 18:21:15 41.585764 0.6769 BFGS: 3123 18:21:15 41.513808 0.6683 BFGS: 3124 18:21:15 41.441442 0.6597 BFGS: 3125 18:21:15 41.368673 0.6511 BFGS: 3126 18:21:15 41.295503 0.6425 BFGS: 3127 18:21:15 41.221936 0.6338 BFGS: 3128 18:21:15 41.147978 0.6251 BFGS: 3129 18:21:15 41.073631 0.6163 BFGS: 3130 18:21:15 40.998901 0.6076 BFGS: 3131 18:21:15 40.923793 0.5988 BFGS: 3132 18:21:15 40.848310 0.5900 BFGS: 3133 18:21:15 40.772458 0.5812 BFGS: 3134 18:21:15 40.696243 0.5724 BFGS: 3135 18:21:15 40.619668 0.5635 BFGS: 3136 18:21:15 40.542740 0.5547 BFGS: 3137 18:21:15 40.465464 0.5458 BFGS: 3138 18:21:15 40.387844 0.5369 BFGS: 3139 18:21:15 40.309888 0.5280 BFGS: 3140 18:21:15 40.231600 0.5273 BFGS: 3141 18:21:15 40.152986 0.5268 BFGS: 3142 18:21:15 40.074053 0.5263 BFGS: 3143 18:21:15 39.994805 0.5258 BFGS: 3144 18:21:15 39.915250 0.5253 BFGS: 3145 18:21:15 39.835393 0.5248 BFGS: 3146 18:21:15 39.755241 0.5243 BFGS: 3147 18:21:16 39.674799 0.5238 BFGS: 3148 18:21:16 39.594074 0.5233 BFGS: 3149 18:21:16 39.513073 0.5228 BFGS: 3150 18:21:16 39.431802 0.5223 BFGS: 3151 18:21:16 39.350268 0.5218 BFGS: 3152 18:21:16 39.268476 0.5213 BFGS: 3153 18:21:16 39.186434 0.5208 BFGS: 3154 18:21:16 39.104149 0.5203 BFGS: 3155 18:21:16 39.021626 0.5197 BFGS: 3156 18:21:16 38.938873 0.5192 BFGS: 3157 18:21:16 38.855897 0.5187 BFGS: 3158 18:21:16 38.772703 0.5182 BFGS: 3159 18:21:16 38.689300 0.5176 BFGS: 3160 18:21:16 38.605693 0.5171 BFGS: 3161 18:21:16 38.521890 0.5165 BFGS: 3162 18:21:16 38.437897 0.5160 BFGS: 3163 18:21:16 38.353721 0.5154 BFGS: 3164 18:21:16 38.269369 0.5149 BFGS: 3165 18:21:16 38.184848 0.5143 BFGS: 3166 18:21:16 38.100164 0.5138 BFGS: 3167 18:21:16 38.015323 0.5132 BFGS: 3168 18:21:16 37.930417 0.5128 BFGS: 3169 18:21:16 37.845746 0.5124 BFGS: 3170 18:21:16 37.761220 0.5120 BFGS: 3171 18:21:16 37.676817 0.5115 BFGS: 3172 18:21:16 37.592534 0.5111 BFGS: 3173 18:21:16 37.508370 0.5107 BFGS: 3174 18:21:16 37.424327 0.5103 BFGS: 3175 18:21:16 37.340404 0.5098 BFGS: 3176 18:21:16 37.256604 0.5094 BFGS: 3177 18:21:16 37.172927 0.5089 BFGS: 3178 18:21:17 37.089374 0.5085 BFGS: 3179 18:21:17 37.005946 0.5080 BFGS: 3180 18:21:17 36.922646 0.5076 BFGS: 3181 18:21:17 36.839473 0.5071 BFGS: 3182 18:21:17 36.756430 0.5067 BFGS: 3183 18:21:17 36.673517 0.5062 BFGS: 3184 18:21:17 36.590736 0.5058 BFGS: 3185 18:21:17 36.508088 0.5053 BFGS: 3186 18:21:17 36.425575 0.5048 BFGS: 3187 18:21:17 36.343197 0.5044 BFGS: 3188 18:21:17 36.260957 0.5039 BFGS: 3189 18:21:17 36.178855 0.5034 BFGS: 3190 18:21:17 36.096892 0.5029 BFGS: 3191 18:21:17 36.015070 0.5024 BFGS: 3192 18:21:17 35.933391 0.5019 BFGS: 3193 18:21:17 35.851856 0.5015 BFGS: 3194 18:21:17 35.770465 0.5010 BFGS: 3195 18:21:17 35.689220 0.5005 BFGS: 3196 18:21:17 35.608123 0.5000 BFGS: 3197 18:21:17 35.527175 0.4995 BFGS: 3198 18:21:17 35.446376 0.4990 BFGS: 3199 18:21:17 35.365729 0.4985 BFGS: 3200 18:21:17 35.285234 0.4980 BFGS: 3201 18:21:17 35.204892 0.4975 BFGS: 3202 18:21:17 35.124705 0.4970 BFGS: 3203 18:21:17 35.044675 0.4964 BFGS: 3204 18:21:17 34.964801 0.4959 BFGS: 3205 18:21:17 34.885085 0.4954 BFGS: 3206 18:21:17 34.805529 0.4949 BFGS: 3207 18:21:17 34.726133 0.4944 BFGS: 3208 18:21:17 34.646899 0.4939 BFGS: 3209 18:21:17 34.567827 0.4933 BFGS: 3210 18:21:18 34.488918 0.4928 BFGS: 3211 18:21:18 34.410175 0.4923 BFGS: 3212 18:21:18 34.331596 0.4917 BFGS: 3213 18:21:18 34.253184 0.4912 BFGS: 3214 18:21:18 34.174939 0.4907 BFGS: 3215 18:21:18 34.096863 0.4901 BFGS: 3216 18:21:18 34.018956 0.4896 BFGS: 3217 18:21:18 33.941218 0.4891 BFGS: 3218 18:21:18 33.863652 0.4885 BFGS: 3219 18:21:18 33.786257 0.4880 BFGS: 3220 18:21:18 33.709035 0.4874 BFGS: 3221 18:21:18 33.631986 0.4869 BFGS: 3222 18:21:18 33.555111 0.4864 BFGS: 3223 18:21:18 33.478411 0.4858 BFGS: 3224 18:21:18 33.401886 0.4853 BFGS: 3225 18:21:18 33.325537 0.4847 BFGS: 3226 18:21:18 33.249365 0.4841 BFGS: 3227 18:21:18 33.173370 0.4836 BFGS: 3228 18:21:18 33.097553 0.4830 BFGS: 3229 18:21:18 33.021915 0.4825 BFGS: 3230 18:21:18 32.946455 0.4819 BFGS: 3231 18:21:18 32.871176 0.4814 BFGS: 3232 18:21:18 32.796076 0.4808 BFGS: 3233 18:21:18 32.721157 0.4802 BFGS: 3234 18:21:18 32.646420 0.4797 BFGS: 3235 18:21:18 32.571863 0.4791 BFGS: 3236 18:21:18 32.497489 0.4785 BFGS: 3237 18:21:18 32.423297 0.4780 BFGS: 3238 18:21:18 32.349288 0.4774 BFGS: 3239 18:21:18 32.275462 0.4768 BFGS: 3240 18:21:18 32.201819 0.4763 BFGS: 3241 18:21:18 32.128360 0.4757 BFGS: 3242 18:21:19 32.055085 0.4751 BFGS: 3243 18:21:19 31.981994 0.4745 BFGS: 3244 18:21:19 31.909088 0.4740 BFGS: 3245 18:21:19 31.836367 0.4734 BFGS: 3246 18:21:19 31.763831 0.4728 BFGS: 3247 18:21:19 31.691480 0.4722 BFGS: 3248 18:21:19 31.619314 0.4716 BFGS: 3249 18:21:19 31.547334 0.4711 BFGS: 3250 18:21:19 31.475540 0.4705 BFGS: 3251 18:21:19 31.403931 0.4699 BFGS: 3252 18:21:19 31.332508 0.4693 BFGS: 3253 18:21:19 31.261272 0.4687 BFGS: 3254 18:21:19 31.190221 0.4681 BFGS: 3255 18:21:19 31.119356 0.4675 BFGS: 3256 18:21:19 31.048678 0.4669 BFGS: 3257 18:21:19 30.978186 0.4664 BFGS: 3258 18:21:19 30.907880 0.4658 BFGS: 3259 18:21:19 30.837760 0.4652 BFGS: 3260 18:21:19 30.767827 0.4646 BFGS: 3261 18:21:19 30.698079 0.4640 BFGS: 3262 18:21:19 30.628518 0.4634 BFGS: 3263 18:21:19 30.559143 0.4628 BFGS: 3264 18:21:19 30.489953 0.4622 BFGS: 3265 18:21:19 30.420949 0.4616 BFGS: 3266 18:21:19 30.352132 0.4610 BFGS: 3267 18:21:19 30.283499 0.4604 BFGS: 3268 18:21:19 30.215052 0.4598 BFGS: 3269 18:21:19 30.146791 0.4592 BFGS: 3270 18:21:19 30.078714 0.4586 BFGS: 3271 18:21:19 30.010823 0.4580 BFGS: 3272 18:21:19 29.943116 0.4574 BFGS: 3273 18:21:19 29.875594 0.4568 BFGS: 3274 18:21:20 29.808257 0.4562 BFGS: 3275 18:21:20 29.741104 0.4556 BFGS: 3276 18:21:20 29.674134 0.4550 BFGS: 3277 18:21:20 29.607349 0.4544 BFGS: 3278 18:21:20 29.540747 0.4538 BFGS: 3279 18:21:20 29.474328 0.4532 BFGS: 3280 18:21:20 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3.407208 0.3434 BFGS: 5026 18:22:06 3.389839 0.3425 BFGS: 5027 18:22:06 3.372440 0.3416 BFGS: 5028 18:22:06 3.355012 0.3407 BFGS: 5029 18:22:06 3.337556 0.3398 BFGS: 5030 18:22:06 3.320074 0.3389 BFGS: 5031 18:22:06 3.302566 0.3379 BFGS: 5032 18:22:06 3.285033 0.3370 BFGS: 5033 18:22:06 3.267478 0.3361 BFGS: 5034 18:22:06 3.249900 0.3351 BFGS: 5035 18:22:06 3.232301 0.3342 BFGS: 5036 18:22:06 3.214683 0.3332 BFGS: 5037 18:22:06 3.197045 0.3323 BFGS: 5038 18:22:06 3.179390 0.3313 BFGS: 5039 18:22:07 3.161719 0.3303 BFGS: 5040 18:22:07 3.144032 0.3294 BFGS: 5041 18:22:07 3.126331 0.3284 BFGS: 5042 18:22:07 3.108617 0.3274 BFGS: 5043 18:22:07 3.090892 0.3264 BFGS: 5044 18:22:07 3.073155 0.3254 BFGS: 5045 18:22:07 3.055409 0.3244 BFGS: 5046 18:22:07 3.037654 0.3234 BFGS: 5047 18:22:07 3.019891 0.3224 BFGS: 5048 18:22:07 3.002123 0.3214 BFGS: 5049 18:22:07 2.984349 0.3204 BFGS: 5050 18:22:07 2.966571 0.3194 BFGS: 5051 18:22:07 2.948790 0.3183 BFGS: 5052 18:22:07 2.931007 0.3173 BFGS: 5053 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1.529752 0.2207 BFGS: 5137 18:22:09 1.515155 0.2195 BFGS: 5138 18:22:09 1.500626 0.2183 BFGS: 5139 18:22:09 1.486163 0.2171 BFGS: 5140 18:22:09 1.471768 0.2159 BFGS: 5141 18:22:09 1.457442 0.2147 BFGS: 5142 18:22:09 1.443184 0.2134 BFGS: 5143 18:22:09 1.428995 0.2122 BFGS: 5144 18:22:09 1.414875 0.2110 BFGS: 5145 18:22:09 1.400824 0.2098 BFGS: 5146 18:22:09 1.386844 0.2086 BFGS: 5147 18:22:09 1.372934 0.2074 BFGS: 5148 18:22:09 1.359095 0.2062 BFGS: 5149 18:22:09 1.345327 0.2050 BFGS: 5150 18:22:09 1.331630 0.2038 BFGS: 5151 18:22:09 1.318006 0.2026 BFGS: 5152 18:22:09 1.304453 0.2014 BFGS: 5153 18:22:09 1.290972 0.2002 BFGS: 5154 18:22:09 1.277564 0.1990 BFGS: 5155 18:22:09 1.264229 0.1978 BFGS: 5156 18:22:09 1.250967 0.1966 BFGS: 5157 18:22:09 1.237779 0.1954 BFGS: 5158 18:22:09 1.224664 0.1942 BFGS: 5159 18:22:09 1.211624 0.1930 BFGS: 5160 18:22:09 1.198657 0.1918 BFGS: 5161 18:22:09 1.185766 0.1906 BFGS: 5162 18:22:09 1.172948 0.1894 BFGS: 5163 18:22:09 1.160206 0.1882 BFGS: 5164 18:22:09 1.147539 0.1871 BFGS: 5165 18:22:09 1.134947 0.1859 BFGS: 5166 18:22:10 1.122431 0.1847 BFGS: 5167 18:22:10 1.109991 0.1835 BFGS: 5168 18:22:10 1.097626 0.1823 BFGS: 5169 18:22:10 1.085338 0.1811 BFGS: 5170 18:22:10 1.073126 0.1799 BFGS: 5171 18:22:10 1.060990 0.1788 BFGS: 5172 18:22:10 1.048932 0.1776 BFGS: 5173 18:22:10 1.036949 0.1764 BFGS: 5174 18:22:10 1.025044 0.1752 BFGS: 5175 18:22:10 1.013216 0.1740 BFGS: 5176 18:22:10 1.001465 0.1729 BFGS: 5177 18:22:10 0.989791 0.1717 BFGS: 5178 18:22:10 0.978195 0.1705 BFGS: 5179 18:22:10 0.966676 0.1693 BFGS: 5180 18:22:10 0.955234 0.1682 BFGS: 5181 18:22:10 0.943871 0.1670 BFGS: 5182 18:22:10 0.932585 0.1658 BFGS: 5183 18:22:10 0.921377 0.1647 BFGS: 5184 18:22:10 0.910247 0.1635 BFGS: 5185 18:22:10 0.899195 0.1623 BFGS: 5186 18:22:10 0.888221 0.1612 BFGS: 5187 18:22:10 0.877325 0.1600 BFGS: 5188 18:22:10 0.866508 0.1589 BFGS: 5189 18:22:10 0.855768 0.1577 BFGS: 5190 18:22:10 0.845107 0.1566 BFGS: 5191 18:22:10 0.834524 0.1554 BFGS: 5192 18:22:10 0.824019 0.1543 BFGS: 5193 18:22:10 0.813593 0.1531 BFGS: 5194 18:22:10 0.803245 0.1520 BFGS: 5195 18:22:10 0.792975 0.1508 BFGS: 5196 18:22:10 0.782784 0.1497 BFGS: 5197 18:22:10 0.772671 0.1485 BFGS: 5198 18:22:10 0.762636 0.1474 BFGS: 5199 18:22:10 0.752680 0.1463 BFGS: 5200 18:22:10 0.742802 0.1451 BFGS: 5201 18:22:10 0.733002 0.1440 BFGS: 5202 18:22:10 0.723280 0.1429 BFGS: 5203 18:22:10 0.713636 0.1417 BFGS: 5204 18:22:10 0.704071 0.1406 BFGS: 5205 18:22:10 0.694583 0.1395 BFGS: 5206 18:22:10 0.685174 0.1384 BFGS: 5207 18:22:10 0.675842 0.1373 BFGS: 5208 18:22:10 0.666588 0.1361 BFGS: 5209 18:22:11 0.657413 0.1350 BFGS: 5210 18:22:11 0.648315 0.1339 BFGS: 5211 18:22:11 0.639294 0.1328 BFGS: 5212 18:22:11 0.630351 0.1317 BFGS: 5213 18:22:11 0.621486 0.1306 BFGS: 5214 18:22:11 0.612698 0.1295 BFGS: 5215 18:22:11 0.603987 0.1284 BFGS: 5216 18:22:11 0.595353 0.1273 BFGS: 5217 18:22:11 0.586796 0.1262 BFGS: 5218 18:22:11 0.578317 0.1251 BFGS: 5219 18:22:11 0.569914 0.1240 BFGS: 5220 18:22:11 0.561711 0.1190 BFGS: 5221 18:22:11 0.553484 0.1136 BFGS: 5222 18:22:11 0.545140 0.1085 BFGS: 5223 18:22:11 0.536710 0.1036 BFGS: 5224 18:22:11 0.528215 0.0988 BFGS: 5225 18:22:11 0.519673 0.0947 BFGS: 5226 18:22:11 0.511092 0.0933 BFGS: 5227 18:22:11 0.502478 0.0919 BFGS: 5228 18:22:11 0.493831 0.0905 BFGS: 5229 18:22:11 0.485148 0.0892 BFGS: 5230 18:22:11 0.476421 0.0879 BFGS: 5231 18:22:11 0.467632 0.0868 BFGS: 5232 18:22:11 0.458755 0.0857 BFGS: 5233 18:22:11 0.449736 0.0849 BFGS: 5234 18:22:11 0.440463 0.0844 BFGS: 5235 18:22:11 0.430689 0.0848 BFGS: 5236 18:22:11 0.423754 0.0873 BFGS: 5237 18:22:11 0.420005 0.0876 BFGS: 5238 18:22:11 0.416908 0.0888 BFGS: 5239 18:22:11 0.414005 0.0905 BFGS: 5240 18:22:11 0.411215 0.0923 BFGS: 5241 18:22:11 0.408519 0.0943 BFGS: 5242 18:22:11 0.405908 0.0965 BFGS: 5243 18:22:11 0.403382 0.0986 BFGS: 5244 18:22:11 0.400939 0.1008 BFGS: 5245 18:22:11 0.398579 0.1031 BFGS: 5246 18:22:11 0.396301 0.1053 BFGS: 5247 18:22:11 0.394106 0.1076 BFGS: 5248 18:22:11 0.391992 0.1099 BFGS: 5249 18:22:11 0.389958 0.1122 BFGS: 5250 18:22:11 0.388005 0.1145 BFGS: 5251 18:22:11 0.386131 0.1168 BFGS: 5252 18:22:12 0.384337 0.1191 BFGS: 5253 18:22:12 0.382620 0.1214 BFGS: 5254 18:22:12 0.380982 0.1236 BFGS: 5255 18:22:12 0.379421 0.1259 BFGS: 5256 18:22:12 0.377938 0.1282 BFGS: 5257 18:22:12 0.376532 0.1305 BFGS: 5258 18:22:12 0.375203 0.1328 BFGS: 5259 18:22:12 0.373950 0.1350 BFGS: 5260 18:22:12 0.372775 0.1373 BFGS: 5261 18:22:12 0.371675 0.1395 BFGS: 5262 18:22:12 0.370652 0.1418 BFGS: 5263 18:22:12 0.369706 0.1440 BFGS: 5264 18:22:12 0.368835 0.1463 BFGS: 5265 18:22:12 0.368042 0.1485 BFGS: 5266 18:22:12 0.367324 0.1508 BFGS: 5267 18:22:12 0.366684 0.1530 BFGS: 5268 18:22:12 0.366119 0.1552 BFGS: 5269 18:22:12 0.365632 0.1574 BFGS: 5270 18:22:12 0.365221 0.1596 BFGS: 5271 18:22:12 0.364886 0.1618 BFGS: 5272 18:22:12 0.364629 0.1640 BFGS: 5273 18:22:12 0.364447 0.1662 BFGS: 5274 18:22:12 0.364341 0.1683 BFGS: 5275 18:22:12 0.364306 0.1700 BFGS: 5276 18:22:12 0.364297 0.1701 BFGS: 5277 18:22:12 0.364255 0.1703 BFGS: 5278 18:22:12 0.364239 0.1697 BFGS: 5279 18:22:12 0.364232 0.1689 BFGS: 5280 18:22:12 0.364231 0.1687 BFGS: 5281 18:22:12 0.364230 0.1686 BFGS: 5282 18:22:12 0.364229 0.1685 BFGS: 5283 18:22:12 0.364224 0.1683 BFGS: 5284 18:22:12 0.364214 0.1681 BFGS: 5285 18:22:12 0.364187 0.1680 BFGS: 5286 18:22:12 0.364125 0.1680 BFGS: 5287 18:22:12 0.363982 0.1686 BFGS: 5288 18:22:12 0.363670 0.1702 BFGS: 5289 18:22:12 0.363022 0.1734 BFGS: 5290 18:22:13 0.361707 0.1787 BFGS: 5291 18:22:13 0.360258 0.1822 BFGS: 5292 18:22:13 0.358633 0.1847 BFGS: 5293 18:22:13 0.356724 0.1865 BFGS: 5294 18:22:13 0.354508 0.1879 BFGS: 5295 18:22:13 0.351992 0.1890 BFGS: 5296 18:22:13 0.349193 0.1898 BFGS: 5297 18:22:13 0.346130 0.1904 BFGS: 5298 18:22:13 0.342826 0.1908 BFGS: 5299 18:22:13 0.339301 0.1910 BFGS: 5300 18:22:13 0.335572 0.1911 BFGS: 5301 18:22:13 0.331658 0.1910 BFGS: 5302 18:22:13 0.327572 0.1908 BFGS: 5303 18:22:13 0.323330 0.1904 BFGS: 5304 18:22:13 0.318944 0.1899 BFGS: 5305 18:22:13 0.314426 0.1893 BFGS: 5306 18:22:13 0.309787 0.1886 BFGS: 5307 18:22:13 0.305037 0.1878 BFGS: 5308 18:22:13 0.300186 0.1868 BFGS: 5309 18:22:13 0.295244 0.1858 BFGS: 5310 18:22:13 0.290219 0.1848 BFGS: 5311 18:22:13 0.285120 0.1836 BFGS: 5312 18:22:13 0.279956 0.1823 BFGS: 5313 18:22:13 0.274734 0.1810 BFGS: 5314 18:22:13 0.269463 0.1796 BFGS: 5315 18:22:13 0.264149 0.1782 BFGS: 5316 18:22:13 0.258801 0.1767 BFGS: 5317 18:22:13 0.253425 0.1751 BFGS: 5318 18:22:13 0.248027 0.1735 BFGS: 5319 18:22:13 0.242614 0.1719 BFGS: 5320 18:22:13 0.237193 0.1701 BFGS: 5321 18:22:13 0.231769 0.1684 BFGS: 5322 18:22:13 0.226347 0.1666 BFGS: 5323 18:22:14 0.220934 0.1648 BFGS: 5324 18:22:14 0.215534 0.1629 BFGS: 5325 18:22:14 0.210152 0.1610 BFGS: 5326 18:22:14 0.204792 0.1590 BFGS: 5327 18:22:14 0.199460 0.1571 BFGS: 5328 18:22:14 0.194158 0.1551 BFGS: 5329 18:22:14 0.188892 0.1531 BFGS: 5330 18:22:14 0.183663 0.1510 BFGS: 5331 18:22:14 0.178477 0.1489 BFGS: 5332 18:22:14 0.173336 0.1468 BFGS: 5333 18:22:14 0.168242 0.1447 BFGS: 5334 18:22:14 0.163200 0.1426 BFGS: 5335 18:22:14 0.158211 0.1405 BFGS: 5336 18:22:14 0.153277 0.1383 BFGS: 5337 18:22:14 0.148402 0.1361 BFGS: 5338 18:22:14 0.143587 0.1339 BFGS: 5339 18:22:14 0.138834 0.1317 BFGS: 5340 18:22:14 0.134145 0.1295 BFGS: 5341 18:22:14 0.129522 0.1273 BFGS: 5342 18:22:14 0.124966 0.1250 BFGS: 5343 18:22:14 0.120479 0.1228 BFGS: 5344 18:22:14 0.116062 0.1205 BFGS: 5345 18:22:14 0.111717 0.1183 BFGS: 5346 18:22:14 0.107444 0.1160 BFGS: 5347 18:22:14 0.103245 0.1137 BFGS: 5348 18:22:14 0.099122 0.1114 BFGS: 5349 18:22:14 0.095074 0.1091 BFGS: 5350 18:22:14 0.091102 0.1068 BFGS: 5351 18:22:14 0.087209 0.1045 BFGS: 5352 18:22:14 0.083393 0.1022 BFGS: 5353 18:22:14 0.079657 0.0999 BFGS: 5354 18:22:14 0.076001 0.0976 BFGS: 5355 18:22:14 0.072425 0.0953 BFGS: 5356 18:22:14 0.068930 0.0929 BFGS: 5357 18:22:14 0.065517 0.0906 BFGS: 5358 18:22:15 0.062186 0.0883 BFGS: 5359 18:22:15 0.058938 0.0859 BFGS: 5360 18:22:15 0.055772 0.0836 BFGS: 5361 18:22:15 0.052691 0.0812 BFGS: 5362 18:22:15 0.049694 0.0789 BFGS: 5363 18:22:15 0.046781 0.0765 BFGS: 5364 18:22:15 0.043953 0.0742 BFGS: 5365 18:22:15 0.041210 0.0718 BFGS: 5366 18:22:15 0.038552 0.0695 BFGS: 5367 18:22:15 0.035981 0.0671 BFGS: 5368 18:22:15 0.033496 0.0648 BFGS: 5369 18:22:15 0.031097 0.0624 BFGS: 5370 18:22:15 0.028785 0.0600 BFGS: 5371 18:22:15 0.026560 0.0577 BFGS: 5372 18:22:15 0.024423 0.0553 BFGS: 5373 18:22:15 0.022373 0.0529 BFGS: 5374 18:22:15 0.020412 0.0506 BFGS: 5375 18:22:15 0.018538 0.0482 BFGS: 5376 18:22:15 0.016753 0.0458 BFGS: 5377 18:22:15 0.015057 0.0434 BFGS: 5378 18:22:15 0.013450 0.0411 BFGS: 5379 18:22:15 0.011932 0.0387 BFGS: 5380 18:22:15 0.010503 0.0363 BFGS: 5381 18:22:15 0.009164 0.0339 BFGS: 5382 18:22:15 0.007915 0.0315 BFGS: 5383 18:22:15 0.006757 0.0291 BFGS: 5384 18:22:15 0.005689 0.0268 BFGS: 5385 18:22:15 0.004711 0.0244 BFGS: 5386 18:22:15 0.003825 0.0220 BFGS: 5387 18:22:15 0.003030 0.0196 BFGS: 5388 18:22:15 0.002326 0.0172 BFGS: 5389 18:22:15 0.001715 0.0148 BFGS: 5390 18:22:15 0.001196 0.0123 BFGS: 5391 18:22:15 0.000769 0.0099 BFGS: 5392 18:22:16 0.000436 0.0075 BFGS: 5393 18:22:16 0.000196 0.0051 BFGS: 5394 18:22:16 0.000050 0.0026 BFGS: 5395 18:22:16 0.000000 0.0002 BFGS: 5396 18:22:16 0.000000 0.0000 BFGS: 5397 18:22:16 0.000000 0.0000 BFGS: 5398 18:22:16 -0.000000 0.0000 Minimization converged after 5398 steps. Maximum force component: 4.330162631558477e-12 eV/Angstrom Maximum stress component: 1.9091105292229214e-15 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] [3.77527509e-01 3.77527509e-01 3.77527509e-01] [6.22472491e-01 6.22472491e-01 3.77527509e-01] [6.22472491e-01 3.77527509e-01 6.22472491e-01] [3.77527509e-01 6.22472491e-01 6.22472491e-01] [8.77527509e-01 8.77527509e-01 8.77527509e-01] [1.22472491e-01 1.22472491e-01 8.77527509e-01] [1.22472491e-01 8.77527509e-01 1.22472491e-01] [8.77527509e-01 1.22472491e-01 1.22472491e-01] [1.99999729e-01 1.99999729e-01 3.50002517e-01] [8.00000271e-01 8.00000271e-01 3.50002517e-01] [8.00000271e-01 1.99999729e-01 6.49997483e-01] [1.99999729e-01 8.00000271e-01 6.49997483e-01] [3.50002517e-01 1.99999729e-01 1.99999729e-01] [3.50002517e-01 8.00000271e-01 8.00000271e-01] [6.49997483e-01 8.00000271e-01 1.99999729e-01] [6.49997483e-01 1.99999729e-01 8.00000271e-01] [1.99999729e-01 3.50002517e-01 1.99999729e-01] [8.00000271e-01 3.50002517e-01 8.00000271e-01] [1.99999729e-01 6.49997483e-01 8.00000271e-01] [8.00000271e-01 6.49997483e-01 1.99999729e-01] [6.99999729e-01 6.99999729e-01 8.50002517e-01] [3.00000271e-01 3.00000271e-01 8.50002517e-01] [3.00000271e-01 6.99999729e-01 1.49997483e-01] [6.99999729e-01 3.00000271e-01 1.49997483e-01] [8.50002517e-01 6.99999729e-01 6.99999729e-01] [8.50002517e-01 3.00000271e-01 3.00000271e-01] [1.49997483e-01 3.00000271e-01 6.99999729e-01] [1.49997483e-01 6.99999729e-01 3.00000271e-01] [6.99999729e-01 8.50002517e-01 6.99999729e-01] [3.00000271e-01 8.50002517e-01 3.00000271e-01] [6.99999729e-01 1.49997483e-01 3.00000271e-01] [3.00000271e-01 1.49997483e-01 6.99999729e-01] [5.00000454e-01 8.00000320e-01 6.50002596e-01] [4.99999546e-01 1.99999680e-01 6.50002596e-01] [4.99999546e-01 8.00000320e-01 3.49997404e-01] [5.00000454e-01 1.99999680e-01 3.49997404e-01] [6.50002596e-01 5.00000454e-01 8.00000320e-01] [6.50002596e-01 4.99999546e-01 1.99999680e-01] [3.49997404e-01 4.99999546e-01 8.00000320e-01] [3.49997404e-01 5.00000454e-01 1.99999680e-01] [8.00000320e-01 6.50002596e-01 5.00000454e-01] [1.99999680e-01 6.50002596e-01 4.99999546e-01] [8.00000320e-01 3.49997404e-01 4.99999546e-01] [1.99999680e-01 3.49997404e-01 5.00000454e-01] [8.00000320e-01 5.00000454e-01 6.50002596e-01] [1.99999680e-01 4.99999546e-01 6.50002596e-01] [8.00000320e-01 4.99999546e-01 3.49997404e-01] [1.99999680e-01 5.00000454e-01 3.49997404e-01] [5.00000454e-01 6.50002596e-01 8.00000320e-01] [4.99999546e-01 6.50002596e-01 1.99999680e-01] [4.99999546e-01 3.49997404e-01 8.00000320e-01] [5.00000454e-01 3.49997404e-01 1.99999680e-01] [6.50002596e-01 8.00000320e-01 5.00000454e-01] [6.50002596e-01 1.99999680e-01 4.99999546e-01] [3.49997404e-01 8.00000320e-01 4.99999546e-01] [3.49997404e-01 1.99999680e-01 5.00000454e-01] [4.54451208e-07 3.00000320e-01 1.50002596e-01] [9.99999546e-01 6.99999680e-01 1.50002596e-01] [9.99999546e-01 3.00000320e-01 8.49997404e-01] [4.54451208e-07 6.99999680e-01 8.49997404e-01] [1.50002596e-01 4.54451208e-07 3.00000320e-01] [1.50002596e-01 9.99999546e-01 6.99999680e-01] [8.49997404e-01 9.99999546e-01 3.00000320e-01] [8.49997404e-01 4.54451208e-07 6.99999680e-01] [3.00000320e-01 1.50002596e-01 4.54451208e-07] [6.99999680e-01 1.50002596e-01 9.99999546e-01] [3.00000320e-01 8.49997404e-01 9.99999546e-01] [6.99999680e-01 8.49997404e-01 4.54451208e-07] [3.00000320e-01 4.54451208e-07 1.50002596e-01] [6.99999680e-01 9.99999546e-01 1.50002596e-01] [3.00000320e-01 9.99999546e-01 8.49997404e-01] [6.99999680e-01 4.54451208e-07 8.49997404e-01] [4.54451208e-07 1.50002596e-01 3.00000320e-01] [9.99999546e-01 1.50002596e-01 6.99999680e-01] [9.99999546e-01 8.49997404e-01 3.00000320e-01] [4.54451208e-07 8.49997404e-01 6.99999680e-01] [1.50002596e-01 3.00000320e-01 4.54451208e-07] [1.50002596e-01 6.99999680e-01 9.99999546e-01] [8.49997404e-01 3.00000320e-01 9.99999546e-01] [8.49997404e-01 6.99999680e-01 4.54451208e-07]] cellpar = Cell([[47.14122031116534, 7.20855672284615e-32, 3.032829302617727e-32], [7.094629699736152e-32, 47.14122031116534, 2.3082715646739535e-18], [-3.0338594384088397e-32, 2.3082715646750763e-18, 47.14122031116534]]) forces = [[ 2.42108501e-32 2.42108501e-32 2.42108501e-32] [ 2.42108501e-32 2.42108501e-32 2.42108501e-32] [-4.33016263e-12 -4.33016263e-12 -4.33016263e-12] [ 4.33016263e-12 4.33016263e-12 -4.33016263e-12] [ 4.33016263e-12 -4.33016263e-12 4.33016263e-12] [-4.33016263e-12 4.33016263e-12 4.33016263e-12] [-4.33016263e-12 -4.33016263e-12 -4.33016263e-12] [ 4.33016263e-12 4.33016263e-12 -4.33016263e-12] [ 4.33016263e-12 -4.33016263e-12 4.33016263e-12] [-4.33016263e-12 4.33016263e-12 4.33016263e-12] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.90911053e-15 -1.90911053e-15 -1.90911053e-15 3.55737845e-35 1.84883249e-36 6.76974311e-56] energy per atom = -1.19145885569529e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0