element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 02:27:07 -720.106631 0.8047 BFGS: 1 02:27:08 -720.347482 0.7910 BFGS: 2 02:27:08 -720.700032 0.7191 BFGS: 3 02:27:08 -720.782913 0.7096 BFGS: 4 02:27:08 -720.938509 0.6884 BFGS: 5 02:27:09 -721.044360 0.6655 BFGS: 6 02:27:09 -721.141036 0.6513 BFGS: 7 02:27:09 -721.232484 0.6417 BFGS: 8 02:27:11 -721.319228 0.6323 BFGS: 9 02:27:12 -721.400708 0.6229 BFGS: 10 02:27:14 -721.477180 0.6135 BFGS: 11 02:27:15 -721.549614 0.6041 BFGS: 12 02:27:16 -721.619440 0.6013 BFGS: 13 02:27:16 -721.688282 0.5893 BFGS: 14 02:27:17 -721.754461 0.5798 BFGS: 15 02:27:18 -721.820728 0.5704 BFGS: 16 02:27:19 -721.886991 0.5611 BFGS: 17 02:27:19 -721.953270 0.5519 BFGS: 18 02:27:20 -722.021115 0.5433 BFGS: 19 02:27:21 -722.087228 0.5346 BFGS: 20 02:27:22 -722.153395 0.5257 BFGS: 21 02:27:23 -722.221382 0.5230 BFGS: 22 02:27:24 -722.285589 0.5142 BFGS: 23 02:27:25 -722.350015 0.5057 BFGS: 24 02:27:25 -722.414489 0.4973 BFGS: 25 02:27:26 -722.478882 0.4889 BFGS: 26 02:27:27 -722.543094 0.4805 BFGS: 27 02:27:28 -722.607828 0.4808 BFGS: 28 02:27:29 -722.672560 0.4729 BFGS: 29 02:27:30 -722.736638 0.4649 BFGS: 30 02:27:30 -722.800186 0.4569 BFGS: 31 02:27:31 -722.863221 0.4490 BFGS: 32 02:27:32 -722.925717 0.4410 BFGS: 33 02:27:32 -722.987637 0.4330 BFGS: 34 02:27:33 -723.048944 0.4251 BFGS: 35 02:27:34 -723.109600 0.4171 BFGS: 36 02:27:34 -723.169568 0.4091 BFGS: 37 02:27:35 -723.228813 0.4012 BFGS: 38 02:27:36 -723.287300 0.3933 BFGS: 39 02:27:37 -723.345017 0.3853 BFGS: 40 02:27:37 -723.401931 0.3774 BFGS: 41 02:27:38 -723.458010 0.3695 BFGS: 42 02:27:38 -723.513227 0.3616 BFGS: 43 02:27:39 -723.567558 0.3537 BFGS: 44 02:27:40 -723.620972 0.3465 BFGS: 45 02:27:41 -723.673453 0.3397 BFGS: 46 02:27:42 -723.724981 0.3327 BFGS: 47 02:27:43 -723.775538 0.3256 BFGS: 48 02:27:43 -723.825109 0.3184 BFGS: 49 02:27:44 -723.873677 0.3112 BFGS: 50 02:27:45 -723.922301 0.3724 BFGS: 51 02:27:45 -723.969123 0.3689 BFGS: 52 02:27:46 -724.015052 0.3651 BFGS: 53 02:27:47 -724.060997 0.3611 BFGS: 54 02:27:47 -724.106041 0.3571 BFGS: 55 02:27:48 -724.150213 0.3528 BFGS: 56 02:27:49 -724.193510 0.3483 BFGS: 57 02:27:49 -724.235929 0.3435 BFGS: 58 02:27:50 -724.277463 0.3384 BFGS: 59 02:27:51 -724.318106 0.3331 BFGS: 60 02:27:51 -724.357852 0.3276 BFGS: 61 02:27:52 -724.396694 0.3219 BFGS: 62 02:27:53 -724.434627 0.3160 BFGS: 63 02:27:54 -724.472615 0.3100 BFGS: 64 02:27:54 -724.509311 0.3035 BFGS: 65 02:27:55 -724.545092 0.2969 BFGS: 66 02:27:56 -724.579940 0.2902 BFGS: 67 02:27:57 -724.613834 0.2825 BFGS: 68 02:27:57 -724.646775 0.2749 BFGS: 69 02:27:58 -724.678755 0.2671 BFGS: 70 02:27:59 -724.709768 0.2592 BFGS: 71 02:28:00 -724.739810 0.2512 BFGS: 72 02:28:01 -724.768873 0.2431 BFGS: 73 02:28:01 -724.796946 0.2348 BFGS: 74 02:28:02 -724.824029 0.2265 BFGS: 75 02:28:03 -724.850117 0.2180 BFGS: 76 02:28:03 -724.875208 0.2141 BFGS: 77 02:28:04 -724.899298 0.2223 BFGS: 78 02:28:05 -724.922387 0.2306 BFGS: 79 02:28:05 -724.944475 0.2390 BFGS: 80 02:28:06 -724.965560 0.2474 BFGS: 81 02:28:07 -724.985647 0.2558 BFGS: 82 02:28:07 -725.004737 0.2641 BFGS: 83 02:28:08 -725.022837 0.2724 BFGS: 84 02:28:08 -725.039952 0.2803 BFGS: 85 02:28:09 -725.056093 0.2879 BFGS: 86 02:28:10 -725.071287 0.2953 BFGS: 87 02:28:10 -725.085552 0.3025 BFGS: 88 02:28:11 -725.098907 0.3093 BFGS: 89 02:28:12 -725.111381 0.3158 BFGS: 90 02:28:13 -725.123006 0.3219 BFGS: 91 02:28:14 -725.134986 0.3274 BFGS: 92 02:28:14 -725.145775 0.3339 BFGS: 93 02:28:15 -725.155874 0.3392 BFGS: 94 02:28:16 -725.165363 0.3437 BFGS: 95 02:28:17 -725.174333 0.3472 BFGS: 96 02:28:18 -725.182886 0.3499 BFGS: 97 02:28:19 -725.191142 0.3515 BFGS: 98 02:28:19 -725.199252 0.3520 BFGS: 99 02:28:20 -725.207413 0.3513 BFGS: 100 02:28:21 -725.216155 0.3491 BFGS: 101 02:28:21 -725.226339 0.3459 BFGS: 102 02:28:22 -725.233638 0.3398 BFGS: 103 02:28:22 -725.242170 0.3321 BFGS: 104 02:28:23 -725.251446 0.3238 BFGS: 105 02:28:24 -725.261966 0.3131 BFGS: 106 02:28:24 -725.275129 0.2962 BFGS: 107 02:28:25 -725.292858 0.2939 BFGS: 108 02:28:26 -725.317089 0.2818 BFGS: 109 02:28:27 -725.336175 0.2595 BFGS: 110 02:28:28 -725.356116 0.2344 BFGS: 111 02:28:29 -725.379181 0.2638 BFGS: 112 02:28:30 -725.404672 0.2238 BFGS: 113 02:28:30 -725.440183 0.2134 BFGS: 114 02:28:31 -725.490516 0.2716 BFGS: 115 02:28:32 -725.518445 0.3113 BFGS: 116 02:28:33 -725.544950 0.3442 BFGS: 117 02:28:33 -725.572694 0.3751 BFGS: 118 02:28:34 -725.602130 0.4059 BFGS: 119 02:28:35 -725.632702 0.4372 BFGS: 120 02:28:36 -725.662690 0.4693 BFGS: 121 02:28:37 -725.688487 0.4971 BFGS: 122 02:28:37 -725.705753 0.4968 BFGS: 123 02:28:38 -725.734849 0.4765 BFGS: 124 02:28:39 -725.759527 0.4503 BFGS: 125 02:28:39 -725.788878 0.4247 BFGS: 126 02:28:40 -725.811447 0.4179 BFGS: 127 02:28:41 -725.832005 0.4188 BFGS: 128 02:28:41 -725.851935 0.4222 BFGS: 129 02:28:42 -725.871691 0.4261 BFGS: 130 02:28:43 -725.891499 0.4297 BFGS: 131 02:28:43 -725.911450 0.4325 BFGS: 132 02:28:44 -725.931591 0.4345 BFGS: 133 02:28:45 -725.951951 0.4354 BFGS: 134 02:28:46 -725.972559 0.4354 BFGS: 135 02:28:46 -725.993449 0.4344 BFGS: 136 02:28:47 -726.014661 0.4325 BFGS: 137 02:28:47 -726.036240 0.4295 BFGS: 138 02:28:48 -726.058232 0.4256 BFGS: 139 02:28:49 -726.080684 0.4206 BFGS: 140 02:28:49 -726.103644 0.4146 BFGS: 141 02:28:50 -726.127157 0.4074 BFGS: 142 02:28:51 -726.151268 0.3990 BFGS: 143 02:28:51 -726.176018 0.4031 BFGS: 144 02:28:53 -726.201449 0.4103 BFGS: 145 02:28:53 -726.227597 0.4175 BFGS: 146 02:28:54 -726.254496 0.4246 BFGS: 147 02:28:55 -726.282174 0.4315 BFGS: 148 02:28:56 -726.310653 0.4379 BFGS: 149 02:28:57 -726.339945 0.4437 BFGS: 150 02:28:58 -726.370052 0.4486 BFGS: 151 02:28:59 -726.400964 0.4524 BFGS: 152 02:29:00 -726.432649 0.4546 BFGS: 153 02:29:01 -726.464423 0.4550 BFGS: 154 02:29:02 -726.495408 0.4530 BFGS: 155 02:29:03 -726.525675 0.4485 BFGS: 156 02:29:04 -726.555301 0.4411 BFGS: 157 02:29:05 -726.584377 0.4424 BFGS: 158 02:29:06 -726.613041 0.4552 BFGS: 159 02:29:06 -726.641528 0.4675 BFGS: 160 02:29:07 -726.670350 0.4790 BFGS: 161 02:29:08 -726.700772 0.4883 BFGS: 162 02:29:08 -726.722081 0.4838 BFGS: 163 02:29:09 -726.748900 0.4627 BFGS: 164 02:29:09 -726.767198 0.4353 BFGS: 165 02:29:10 -726.781219 0.4109 BFGS: 166 02:29:11 -726.795241 0.3912 BFGS: 167 02:29:12 -726.807940 0.4022 BFGS: 168 02:29:12 -726.820447 0.4120 BFGS: 169 02:29:13 -726.828565 0.4112 BFGS: 170 02:29:13 -726.838361 0.4024 BFGS: 171 02:29:14 -726.849955 0.4155 BFGS: 172 02:29:15 -726.862636 0.4357 BFGS: 173 02:29:15 -726.874165 0.4490 BFGS: 174 02:29:16 -726.888643 0.4568 BFGS: 175 02:29:17 -726.904991 0.4555 BFGS: 176 02:29:17 -726.927005 0.4448 BFGS: 177 02:29:18 -726.947075 0.4312 BFGS: 178 02:29:19 -726.963391 0.4196 BFGS: 179 02:29:19 -726.978636 0.4085 BFGS: 180 02:29:20 -726.993519 0.3973 BFGS: 181 02:29:20 -727.008300 0.3857 BFGS: 182 02:29:21 -727.023070 0.3738 BFGS: 183 02:29:22 -727.037852 0.3619 BFGS: 184 02:29:22 -727.052650 0.3502 BFGS: 185 02:29:23 -727.067491 0.3388 BFGS: 186 02:29:24 -727.082438 0.3279 BFGS: 187 02:29:24 -727.097599 0.3176 BFGS: 188 02:29:25 -727.113121 0.3078 BFGS: 189 02:29:26 -727.129176 0.2985 BFGS: 190 02:29:27 -727.145948 0.2894 BFGS: 191 02:29:28 -727.163616 0.2803 BFGS: 192 02:29:28 -727.182346 0.2711 BFGS: 193 02:29:29 -727.202289 0.2613 BFGS: 194 02:29:30 -727.223574 0.2506 BFGS: 195 02:29:30 -727.246309 0.2388 BFGS: 196 02:29:31 -727.270571 0.2254 BFGS: 197 02:29:32 -727.296386 0.2098 BFGS: 198 02:29:33 -727.323692 0.2002 BFGS: 199 02:29:33 -727.352243 0.1851 BFGS: 200 02:29:34 -727.381337 0.1612 BFGS: 201 02:29:35 -727.406621 0.1357 BFGS: 202 02:29:36 -727.419687 0.1147 BFGS: 203 02:29:36 -727.439052 0.1178 BFGS: 204 02:29:37 -727.448710 0.1139 BFGS: 205 02:29:38 -727.459360 0.0906 BFGS: 206 02:29:39 -727.469347 0.0862 BFGS: 207 02:29:40 -727.479018 0.0890 BFGS: 208 02:29:40 -727.486388 0.0857 BFGS: 209 02:29:41 -727.491029 0.0902 BFGS: 210 02:29:42 -727.495135 0.0776 BFGS: 211 02:29:42 -727.498220 0.0599 BFGS: 212 02:29:43 -727.500879 0.0630 BFGS: 213 02:29:44 -727.503140 0.0655 BFGS: 214 02:29:45 -727.505091 0.0661 BFGS: 215 02:29:46 -727.506541 0.0652 BFGS: 216 02:29:47 -727.507603 0.0636 BFGS: 217 02:29:48 -727.508616 0.0623 BFGS: 218 02:29:48 -727.509809 0.0616 BFGS: 219 02:29:49 -727.511102 0.0619 BFGS: 220 02:29:50 -727.512364 0.0629 BFGS: 221 02:29:51 -727.513610 0.0642 BFGS: 222 02:29:51 -727.514957 0.0651 BFGS: 223 02:29:52 -727.516416 0.0652 BFGS: 224 02:29:53 -727.517899 0.0643 BFGS: 225 02:29:54 -727.519425 0.0653 BFGS: 226 02:29:54 -727.521189 0.0657 BFGS: 227 02:29:55 -727.523359 0.0630 BFGS: 228 02:29:55 -727.525917 0.0598 BFGS: 229 02:29:56 -727.528828 0.0636 BFGS: 230 02:29:57 -727.531920 0.0728 BFGS: 231 02:29:58 -727.534933 0.0782 BFGS: 232 02:29:58 -727.537740 0.0802 BFGS: 233 02:29:59 -727.540255 0.0798 BFGS: 234 02:30:00 -727.542475 0.0776 BFGS: 235 02:30:01 -727.544484 0.0745 BFGS: 236 02:30:01 -727.546438 0.0715 BFGS: 237 02:30:03 -727.548492 0.0696 BFGS: 238 02:30:03 -727.550605 0.0703 BFGS: 239 02:30:04 -727.552289 0.0736 BFGS: 240 02:30:05 -727.553729 0.0773 BFGS: 241 02:30:06 -727.554834 0.0781 BFGS: 242 02:30:07 -727.555808 0.0747 BFGS: 243 02:30:08 -727.556523 0.0675 BFGS: 244 02:30:09 -727.557018 0.0593 BFGS: 245 02:30:10 -727.557419 0.0534 BFGS: 246 02:30:10 -727.557839 0.0520 BFGS: 247 02:30:11 -727.558257 0.0503 BFGS: 248 02:30:12 -727.558592 0.0482 BFGS: 249 02:30:13 -727.558821 0.0459 BFGS: 250 02:30:13 -727.558997 0.0492 BFGS: 251 02:30:14 -727.559171 0.0515 BFGS: 252 02:30:15 -727.559362 0.0521 BFGS: 253 02:30:16 -727.559575 0.0503 BFGS: 254 02:30:16 -727.559804 0.0465 BFGS: 255 02:30:17 -727.560021 0.0419 BFGS: 256 02:30:18 -727.560190 0.0385 BFGS: 257 02:30:19 -727.560311 0.0373 BFGS: 258 02:30:20 -727.560410 0.0376 BFGS: 259 02:30:20 -727.560514 0.0384 BFGS: 260 02:30:21 -727.560635 0.0391 BFGS: 261 02:30:22 -727.560770 0.0388 BFGS: 262 02:30:23 -727.560901 0.0376 BFGS: 263 02:30:23 -727.560999 0.0360 BFGS: 264 02:30:24 -727.561061 0.0348 BFGS: 265 02:30:25 -727.561106 0.0338 BFGS: 266 02:30:25 -727.561156 0.0327 BFGS: 267 02:30:26 -727.561229 0.0310 BFGS: 268 02:30:27 -727.561341 0.0283 BFGS: 269 02:30:28 -727.561490 0.0267 BFGS: 270 02:30:28 -727.561651 0.0232 BFGS: 271 02:30:29 -727.561787 0.0205 BFGS: 272 02:30:30 -727.561888 0.0208 BFGS: 273 02:30:30 -727.561964 0.0221 BFGS: 274 02:30:31 -727.562028 0.0235 BFGS: 275 02:30:32 -727.562088 0.0245 BFGS: 276 02:30:33 -727.562154 0.0247 BFGS: 277 02:30:33 -727.562231 0.0243 BFGS: 278 02:30:34 -727.562317 0.0235 BFGS: 279 02:30:35 -727.562401 0.0229 BFGS: 280 02:30:36 -727.562480 0.0226 BFGS: 281 02:30:37 -727.562552 0.0222 BFGS: 282 02:30:38 -727.562619 0.0218 BFGS: 283 02:30:39 -727.562674 0.0215 BFGS: 284 02:30:39 -727.562717 0.0213 BFGS: 285 02:30:40 -727.562752 0.0210 BFGS: 286 02:30:40 -727.562784 0.0207 BFGS: 287 02:30:41 -727.562813 0.0207 BFGS: 288 02:30:41 -727.562838 0.0214 BFGS: 289 02:30:42 -727.562858 0.0223 BFGS: 290 02:30:43 -727.562874 0.0231 BFGS: 291 02:30:44 -727.562888 0.0236 BFGS: 292 02:30:44 -727.562899 0.0238 BFGS: 293 02:30:45 -727.562909 0.0236 BFGS: 294 02:30:46 -727.562919 0.0232 BFGS: 295 02:30:47 -727.562931 0.0225 BFGS: 296 02:30:48 -727.562945 0.0218 BFGS: 297 02:30:48 -727.562959 0.0215 BFGS: 298 02:30:49 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03:45:19 -727.564143 0.0162 BFGS: 9680 03:45:19 -727.564143 0.0162 BFGS: 9681 03:45:19 -727.564143 0.0162 BFGS: 9682 03:45:19 -727.564143 0.0162 BFGS: 9683 03:45:20 -727.564143 0.0162 BFGS: 9684 03:45:20 -727.564143 0.0162 BFGS: 9685 03:45:20 -727.564143 0.0162 BFGS: 9686 03:45:20 -727.564143 0.0162 BFGS: 9687 03:45:20 -727.564143 0.0162 BFGS: 9688 03:45:20 -727.564143 0.0162 BFGS: 9689 03:45:20 -727.564143 0.0162 BFGS: 9690 03:45:20 -727.564143 0.0162 BFGS: 9691 03:45:20 -727.564143 0.0162 BFGS: 9692 03:45:20 -727.564143 0.0162 BFGS: 9693 03:45:21 -727.564143 0.0162 BFGS: 9694 03:45:21 -727.564143 0.0162 BFGS: 9695 03:45:21 -727.564143 0.0162 BFGS: 9696 03:45:21 -727.564143 0.0162 BFGS: 9697 03:45:21 -727.564143 0.0162 BFGS: 9698 03:45:21 -727.564143 0.0162 BFGS: 9699 03:45:21 -727.564143 0.0162 BFGS: 9700 03:45:21 -727.564143 0.0162 BFGS: 9701 03:45:21 -727.564143 0.0162 BFGS: 9702 03:45:22 -727.564143 0.0162 BFGS: 9703 03:45:22 -727.564143 0.0162 BFGS: 9704 03:45:22 -727.564143 0.0162 BFGS: 9705 03:45:22 -727.564143 0.0162 BFGS: 9706 03:45:22 -727.564143 0.0162 BFGS: 9707 03:45:22 -727.564143 0.0162 BFGS: 9708 03:45:22 -727.564143 0.0162 BFGS: 9709 03:45:22 -727.564143 0.0162 BFGS: 9710 03:45:22 -727.564143 0.0162 BFGS: 9711 03:45:22 -727.564143 0.0162 BFGS: 9712 03:45:22 -727.564143 0.0162 BFGS: 9713 03:45:22 -727.564143 0.0162 BFGS: 9714 03:45:23 -727.564143 0.0162 BFGS: 9715 03:45:23 -727.564143 0.0162 BFGS: 9716 03:45:23 -727.564143 0.0162 BFGS: 9717 03:45:23 -727.564143 0.0162 BFGS: 9718 03:45:23 -727.564143 0.0162 BFGS: 9719 03:45:23 -727.564143 0.0162 BFGS: 9720 03:45:23 -727.564143 0.0162 BFGS: 9721 03:45:23 -727.564143 0.0162 BFGS: 9722 03:45:23 -727.564143 0.0162 BFGS: 9723 03:45:23 -727.564143 0.0162 BFGS: 9724 03:45:23 -727.564143 0.0162 BFGS: 9725 03:45:24 -727.564143 0.0162 BFGS: 9726 03:45:24 -727.564143 0.0162 BFGS: 9727 03:45:24 -727.564143 0.0162 BFGS: 9728 03:45:24 -727.564143 0.0162 BFGS: 9729 03:45:24 -727.564143 0.0162 BFGS: 9730 03:45:24 -727.564143 0.0162 BFGS: 9731 03:45:24 -727.564143 0.0162 BFGS: 9732 03:45:24 -727.564143 0.0162 BFGS: 9733 03:45:24 -727.564143 0.0162 BFGS: 9734 03:45:24 -727.564143 0.0162 BFGS: 9735 03:45:24 -727.564143 0.0162 BFGS: 9736 03:45:25 -727.564143 0.0162 BFGS: 9737 03:45:25 -727.564143 0.0162 BFGS: 9738 03:45:25 -727.564143 0.0162 BFGS: 9739 03:45:25 -727.564143 0.0162 BFGS: 9740 03:45:25 -727.564143 0.0162 BFGS: 9741 03:45:25 -727.564143 0.0162 BFGS: 9742 03:45:25 -727.564143 0.0162 BFGS: 9743 03:45:25 -727.564143 0.0162 BFGS: 9744 03:45:25 -727.564143 0.0162 BFGS: 9745 03:45:25 -727.564143 0.0162 BFGS: 9746 03:45:25 -727.564143 0.0162 BFGS: 9747 03:45:26 -727.564143 0.0162 BFGS: 9748 03:45:26 -727.564143 0.0162 BFGS: 9749 03:45:26 -727.564143 0.0162 BFGS: 9750 03:45:26 -727.564143 0.0162 BFGS: 9751 03:45:26 -727.564143 0.0162 BFGS: 9752 03:45:26 -727.564143 0.0162 BFGS: 9753 03:45:26 -727.564143 0.0162 BFGS: 9754 03:45:27 -727.564143 0.0162 BFGS: 9755 03:45:27 -727.564143 0.0162 BFGS: 9756 03:45:27 -727.564143 0.0162 BFGS: 9757 03:45:27 -727.564143 0.0162 BFGS: 9758 03:45:27 -727.564143 0.0162 BFGS: 9759 03:45:27 -727.564143 0.0162 BFGS: 9760 03:45:27 -727.564143 0.0162 BFGS: 9761 03:45:28 -727.564143 0.0162 BFGS: 9762 03:45:28 -727.564143 0.0162 BFGS: 9763 03:45:28 -727.564143 0.0162 BFGS: 9764 03:45:28 -727.564143 0.0162 BFGS: 9765 03:45:28 -727.564143 0.0162 BFGS: 9766 03:45:28 -727.564143 0.0162 BFGS: 9767 03:45:28 -727.564143 0.0162 BFGS: 9768 03:45:29 -727.564143 0.0162 BFGS: 9769 03:45:29 -727.564143 0.0162 BFGS: 9770 03:45:29 -727.564143 0.0162 BFGS: 9771 03:45:29 -727.564143 0.0162 BFGS: 9772 03:45:29 -727.564143 0.0162 BFGS: 9773 03:45:29 -727.564143 0.0162 BFGS: 9774 03:45:30 -727.564143 0.0162 BFGS: 9775 03:45:30 -727.564143 0.0162 BFGS: 9776 03:45:30 -727.564143 0.0162 BFGS: 9777 03:45:30 -727.564143 0.0162 BFGS: 9778 03:45:30 -727.564143 0.0162 BFGS: 9779 03:45:30 -727.564143 0.0162 BFGS: 9780 03:45:30 -727.564143 0.0162 BFGS: 9781 03:45:30 -727.564143 0.0162 BFGS: 9782 03:45:31 -727.564143 0.0162 BFGS: 9783 03:45:31 -727.564143 0.0162 BFGS: 9784 03:45:31 -727.564143 0.0162 BFGS: 9785 03:45:31 -727.564143 0.0162 BFGS: 9786 03:45:31 -727.564143 0.0162 BFGS: 9787 03:45:31 -727.564143 0.0162 BFGS: 9788 03:45:32 -727.564143 0.0162 BFGS: 9789 03:45:32 -727.564143 0.0162 BFGS: 9790 03:45:32 -727.564143 0.0162 BFGS: 9791 03:45:32 -727.564143 0.0162 BFGS: 9792 03:45:32 -727.564143 0.0162 BFGS: 9793 03:45:32 -727.564143 0.0162 BFGS: 9794 03:45:32 -727.564143 0.0162 BFGS: 9795 03:45:32 -727.564143 0.0162 BFGS: 9796 03:45:32 -727.564143 0.0162 BFGS: 9797 03:45:32 -727.564143 0.0162 BFGS: 9798 03:45:33 -727.564143 0.0162 BFGS: 9799 03:45:33 -727.564143 0.0162 BFGS: 9800 03:45:33 -727.564143 0.0162 BFGS: 9801 03:45:33 -727.564143 0.0162 BFGS: 9802 03:45:34 -727.564143 0.0162 BFGS: 9803 03:45:35 -727.564143 0.0162 BFGS: 9804 03:45:35 -727.564143 0.0162 BFGS: 9805 03:45:36 -727.564143 0.0162 BFGS: 9806 03:45:36 -727.564143 0.0162 BFGS: 9807 03:45:37 -727.564143 0.0162 BFGS: 9808 03:45:37 -727.564143 0.0162 BFGS: 9809 03:45:38 -727.564143 0.0162 BFGS: 9810 03:45:38 -727.564143 0.0162 BFGS: 9811 03:45:39 -727.564143 0.0162 BFGS: 9812 03:45:39 -727.564143 0.0162 BFGS: 9813 03:45:40 -727.564143 0.0162 BFGS: 9814 03:45:40 -727.564143 0.0162 BFGS: 9815 03:45:41 -727.564143 0.0162 BFGS: 9816 03:45:42 -727.564143 0.0162 BFGS: 9817 03:45:42 -727.564143 0.0162 BFGS: 9818 03:45:43 -727.564143 0.0162 BFGS: 9819 03:45:43 -727.564143 0.0162 BFGS: 9820 03:45:44 -727.564143 0.0162 BFGS: 9821 03:45:44 -727.564143 0.0162 BFGS: 9822 03:45:45 -727.564143 0.0162 BFGS: 9823 03:45:46 -727.564143 0.0162 BFGS: 9824 03:45:47 -727.564143 0.0162 BFGS: 9825 03:45:47 -727.564143 0.0162 BFGS: 9826 03:45:48 -727.564143 0.0162 BFGS: 9827 03:45:49 -727.564143 0.0162 BFGS: 9828 03:45:49 -727.564143 0.0162 BFGS: 9829 03:45:49 -727.564143 0.0162 BFGS: 9830 03:45:50 -727.564143 0.0162 BFGS: 9831 03:45:50 -727.564143 0.0162 BFGS: 9832 03:45:51 -727.564143 0.0162 BFGS: 9833 03:45:52 -727.564143 0.0162 BFGS: 9834 03:45:52 -727.564143 0.0162 BFGS: 9835 03:45:52 -727.564143 0.0162 BFGS: 9836 03:45:52 -727.564143 0.0162 BFGS: 9837 03:45:53 -727.564143 0.0162 BFGS: 9838 03:45:53 -727.564143 0.0162 BFGS: 9839 03:45:53 -727.564143 0.0162 BFGS: 9840 03:45:53 -727.564143 0.0162 BFGS: 9841 03:45:53 -727.564143 0.0162 BFGS: 9842 03:45:53 -727.564143 0.0162 BFGS: 9843 03:45:53 -727.564143 0.0162 BFGS: 9844 03:45:53 -727.564143 0.0162 BFGS: 9845 03:45:54 -727.564143 0.0162 BFGS: 9846 03:45:54 -727.564143 0.0162 BFGS: 9847 03:45:54 -727.564143 0.0162 BFGS: 9848 03:45:54 -727.564143 0.0162 BFGS: 9849 03:45:54 -727.564143 0.0162 BFGS: 9850 03:45:54 -727.564143 0.0162 BFGS: 9851 03:45:55 -727.564143 0.0162 BFGS: 9852 03:45:55 -727.564143 0.0162 BFGS: 9853 03:45:55 -727.564143 0.0162 BFGS: 9854 03:45:55 -727.564143 0.0162 BFGS: 9855 03:45:55 -727.564143 0.0162 BFGS: 9856 03:45:55 -727.564143 0.0162 BFGS: 9857 03:45:56 -727.564143 0.0162 BFGS: 9858 03:45:56 -727.564143 0.0162 BFGS: 9859 03:45:56 -727.564143 0.0162 BFGS: 9860 03:45:56 -727.564143 0.0162 BFGS: 9861 03:45:56 -727.564143 0.0162 BFGS: 9862 03:45:56 -727.564143 0.0162 BFGS: 9863 03:45:56 -727.564143 0.0162 BFGS: 9864 03:45:56 -727.564143 0.0162 BFGS: 9865 03:45:57 -727.564143 0.0162 BFGS: 9866 03:45:57 -727.564143 0.0162 BFGS: 9867 03:45:57 -727.564143 0.0162 BFGS: 9868 03:45:57 -727.564143 0.0162 BFGS: 9869 03:45:57 -727.564143 0.0162 BFGS: 9870 03:45:57 -727.564143 0.0162 BFGS: 9871 03:45:57 -727.564143 0.0162 BFGS: 9872 03:45:57 -727.564143 0.0162 BFGS: 9873 03:45:57 -727.564143 0.0162 BFGS: 9874 03:45:58 -727.564143 0.0162 BFGS: 9875 03:45:58 -727.564143 0.0162 BFGS: 9876 03:45:58 -727.564143 0.0162 BFGS: 9877 03:45:58 -727.564143 0.0162 BFGS: 9878 03:45:58 -727.564143 0.0162 BFGS: 9879 03:45:58 -727.564143 0.0162 BFGS: 9880 03:45:58 -727.564143 0.0162 BFGS: 9881 03:45:58 -727.564143 0.0162 BFGS: 9882 03:45:59 -727.564143 0.0162 BFGS: 9883 03:45:59 -727.564143 0.0162 BFGS: 9884 03:45:59 -727.564143 0.0162 BFGS: 9885 03:45:59 -727.564143 0.0162 BFGS: 9886 03:45:59 -727.564143 0.0162 BFGS: 9887 03:45:59 -727.564143 0.0162 BFGS: 9888 03:45:59 -727.564143 0.0162 BFGS: 9889 03:45:59 -727.564143 0.0162 BFGS: 9890 03:45:59 -727.564143 0.0162 BFGS: 9891 03:45:59 -727.564143 0.0162 BFGS: 9892 03:46:00 -727.564143 0.0162 BFGS: 9893 03:46:00 -727.564143 0.0162 BFGS: 9894 03:46:00 -727.564143 0.0162 BFGS: 9895 03:46:00 -727.564143 0.0162 BFGS: 9896 03:46:00 -727.564143 0.0162 BFGS: 9897 03:46:01 -727.564143 0.0162 BFGS: 9898 03:46:01 -727.564143 0.0162 BFGS: 9899 03:46:02 -727.564143 0.0162 BFGS: 9900 03:46:02 -727.564143 0.0162 BFGS: 9901 03:46:03 -727.564143 0.0162 BFGS: 9902 03:46:03 -727.564143 0.0162 BFGS: 9903 03:46:04 -727.564143 0.0162 BFGS: 9904 03:46:05 -727.564143 0.0162 BFGS: 9905 03:46:05 -727.564143 0.0162 BFGS: 9906 03:46:06 -727.564143 0.0162 BFGS: 9907 03:46:06 -727.564143 0.0162 BFGS: 9908 03:46:07 -727.564143 0.0162 BFGS: 9909 03:46:08 -727.564143 0.0162 BFGS: 9910 03:46:08 -727.564143 0.0162 BFGS: 9911 03:46:09 -727.564143 0.0162 BFGS: 9912 03:46:10 -727.564143 0.0162 BFGS: 9913 03:46:11 -727.564143 0.0162 BFGS: 9914 03:46:12 -727.564143 0.0162 BFGS: 9915 03:46:13 -727.564143 0.0162 BFGS: 9916 03:46:14 -727.564143 0.0162 BFGS: 9917 03:46:14 -727.564143 0.0162 BFGS: 9918 03:46:15 -727.564143 0.0162 BFGS: 9919 03:46:15 -727.564143 0.0162 BFGS: 9920 03:46:16 -727.564143 0.0162 BFGS: 9921 03:46:16 -727.564143 0.0162 BFGS: 9922 03:46:17 -727.564143 0.0162 BFGS: 9923 03:46:17 -727.564143 0.0162 BFGS: 9924 03:46:18 -727.564143 0.0162 BFGS: 9925 03:46:18 -727.564143 0.0162 BFGS: 9926 03:46:19 -727.564143 0.0162 BFGS: 9927 03:46:19 -727.564143 0.0162 BFGS: 9928 03:46:19 -727.564143 0.0162 BFGS: 9929 03:46:20 -727.564143 0.0162 BFGS: 9930 03:46:20 -727.564143 0.0162 BFGS: 9931 03:46:20 -727.564143 0.0162 BFGS: 9932 03:46:20 -727.564143 0.0162 BFGS: 9933 03:46:20 -727.564143 0.0162 BFGS: 9934 03:46:20 -727.564143 0.0162 BFGS: 9935 03:46:20 -727.564143 0.0162 BFGS: 9936 03:46:20 -727.564143 0.0162 BFGS: 9937 03:46:21 -727.564143 0.0162 BFGS: 9938 03:46:21 -727.564143 0.0162 BFGS: 9939 03:46:21 -727.564143 0.0162 BFGS: 9940 03:46:21 -727.564143 0.0162 BFGS: 9941 03:46:21 -727.564143 0.0162 BFGS: 9942 03:46:21 -727.564143 0.0162 BFGS: 9943 03:46:22 -727.564143 0.0162 BFGS: 9944 03:46:22 -727.564143 0.0162 BFGS: 9945 03:46:22 -727.564143 0.0162 BFGS: 9946 03:46:22 -727.564143 0.0162 BFGS: 9947 03:46:22 -727.564143 0.0162 BFGS: 9948 03:46:22 -727.564143 0.0162 BFGS: 9949 03:46:22 -727.564143 0.0162 BFGS: 9950 03:46:22 -727.564143 0.0162 BFGS: 9951 03:46:22 -727.564143 0.0162 BFGS: 9952 03:46:22 -727.564143 0.0162 BFGS: 9953 03:46:23 -727.564143 0.0162 BFGS: 9954 03:46:24 -727.564143 0.0162 BFGS: 9955 03:46:24 -727.564143 0.0162 BFGS: 9956 03:46:24 -727.564143 0.0162 BFGS: 9957 03:46:24 -727.564143 0.0162 BFGS: 9958 03:46:25 -727.564143 0.0162 BFGS: 9959 03:46:25 -727.564143 0.0162 BFGS: 9960 03:46:26 -727.564143 0.0162 BFGS: 9961 03:46:26 -727.564143 0.0162 BFGS: 9962 03:46:27 -727.564143 0.0162 BFGS: 9963 03:46:27 -727.564143 0.0162 BFGS: 9964 03:46:27 -727.564143 0.0162 BFGS: 9965 03:46:28 -727.564143 0.0162 BFGS: 9966 03:46:28 -727.564143 0.0162 BFGS: 9967 03:46:29 -727.564143 0.0162 BFGS: 9968 03:46:29 -727.564143 0.0162 BFGS: 9969 03:46:30 -727.564143 0.0162 BFGS: 9970 03:46:30 -727.564143 0.0162 BFGS: 9971 03:46:30 -727.564143 0.0162 BFGS: 9972 03:46:31 -727.564143 0.0162 BFGS: 9973 03:46:31 -727.564143 0.0162 BFGS: 9974 03:46:32 -727.564143 0.0162 BFGS: 9975 03:46:32 -727.564143 0.0162 BFGS: 9976 03:46:32 -727.564143 0.0162 BFGS: 9977 03:46:32 -727.564143 0.0162 BFGS: 9978 03:46:32 -727.564143 0.0162 BFGS: 9979 03:46:33 -727.564143 0.0162 BFGS: 9980 03:46:33 -727.564143 0.0162 BFGS: 9981 03:46:33 -727.564143 0.0162 BFGS: 9982 03:46:33 -727.564143 0.0162 BFGS: 9983 03:46:33 -727.564143 0.0162 BFGS: 9984 03:46:33 -727.564143 0.0162 BFGS: 9985 03:46:33 -727.564143 0.0162 BFGS: 9986 03:46:34 -727.564143 0.0162 BFGS: 9987 03:46:34 -727.564143 0.0162 BFGS: 9988 03:46:34 -727.564143 0.0162 BFGS: 9989 03:46:34 -727.564143 0.0162 BFGS: 9990 03:46:34 -727.564143 0.0162 BFGS: 9991 03:46:34 -727.564143 0.0162 BFGS: 9992 03:46:34 -727.564143 0.0162 BFGS: 9993 03:46:34 -727.564143 0.0162 BFGS: 9994 03:46:34 -727.564143 0.0162 BFGS: 9995 03:46:34 -727.564143 0.0162 BFGS: 9996 03:46:35 -727.564143 0.0162 BFGS: 9997 03:46:35 -727.564143 0.0162 BFGS: 9998 03:46:35 -727.564143 0.0162 BFGS: 9999 03:46:35 -727.564143 0.0162 BFGS: 10000 03:46:35 -727.564143 0.0162 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.015220045278332808 eV/Angstrom Maximum stress component: 0.000631896866210976 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[5.45772806e-16 5.00406379e-01 2.50000000e-01] [5.00000000e-01 4.06379108e-04 2.50000000e-01] [9.73306464e-15 4.99593621e-01 7.50000000e-01] [5.00000000e-01 9.99593621e-01 7.50000000e-01] [3.16321515e-01 9.54923819e-01 6.24387767e-01] [6.83678485e-01 9.54923819e-01 8.75612233e-01] [8.16321515e-01 4.54923819e-01 6.24387767e-01] [1.83678485e-01 4.54923819e-01 8.75612233e-01] [6.83678485e-01 4.50761811e-02 3.75612233e-01] [3.16321515e-01 4.50761811e-02 1.24387767e-01] [1.83678485e-01 5.45076181e-01 3.75612233e-01] [8.16321515e-01 5.45076181e-01 1.24387767e-01] [1.47051891e-01 7.09422916e-02 7.95747712e-01] [8.52948109e-01 7.09422916e-02 7.04252288e-01] [6.47051891e-01 5.70942292e-01 7.95747712e-01] [3.52948109e-01 5.70942292e-01 7.04252288e-01] [8.52948109e-01 9.29057708e-01 2.04252288e-01] [1.47051891e-01 9.29057708e-01 2.95747712e-01] [3.52948109e-01 4.29057708e-01 2.04252288e-01] [6.47051891e-01 4.29057708e-01 2.95747712e-01] [1.48457662e-01 9.37139508e-01 6.68621744e-01] [8.51542338e-01 9.37139508e-01 8.31378256e-01] [6.48457662e-01 4.37139508e-01 6.68621744e-01] [3.51542338e-01 4.37139508e-01 8.31378256e-01] [8.51542338e-01 6.28604917e-02 3.31378256e-01] [1.48457662e-01 6.28604917e-02 1.68621744e-01] [3.51542338e-01 5.62860492e-01 3.31378256e-01] [6.48457662e-01 5.62860492e-01 1.68621744e-01] [9.14472057e-02 9.57563422e-01 4.89804433e-01] [9.08552794e-01 9.57563422e-01 1.01955667e-02] [5.91447206e-01 4.57563422e-01 4.89804433e-01] [4.08552794e-01 4.57563422e-01 1.01955667e-02] [9.08552794e-01 4.24365781e-02 5.10195567e-01] [9.14472057e-02 4.24365781e-02 9.89804433e-01] [4.08552794e-01 5.42436578e-01 5.10195567e-01] [5.91447206e-01 5.42436578e-01 9.89804433e-01] [6.08841181e-01 3.18546534e-01 7.96688893e-01] [3.91158819e-01 3.18546534e-01 7.03311107e-01] [1.08841181e-01 8.18546534e-01 7.96688893e-01] [8.91158819e-01 8.18546534e-01 7.03311107e-01] [3.91158819e-01 6.81453466e-01 2.03311107e-01] [6.08841181e-01 6.81453466e-01 2.96688893e-01] [8.91158819e-01 1.81453466e-01 2.03311107e-01] [1.08841181e-01 1.81453466e-01 2.96688893e-01] [5.40166697e-01 2.48433636e-01 6.80614095e-01] [4.59833303e-01 2.48433636e-01 8.19385905e-01] [4.01666967e-02 7.48433636e-01 6.80614095e-01] [9.59833303e-01 7.48433636e-01 8.19385905e-01] [4.59833303e-01 7.51566364e-01 3.19385905e-01] [5.40166697e-01 7.51566364e-01 1.80614095e-01] [9.59833303e-01 2.51566364e-01 3.19385905e-01] [4.01666967e-02 2.51566364e-01 1.80614095e-01] [7.70803792e-01 1.33732209e-01 6.41956396e-01] [2.29196208e-01 1.33732209e-01 8.58043604e-01] [2.70803792e-01 6.33732209e-01 6.41956396e-01] [7.29196208e-01 6.33732209e-01 8.58043604e-01] [2.29196208e-01 8.66267791e-01 3.58043604e-01] [7.70803792e-01 8.66267791e-01 1.41956396e-01] [7.29196208e-01 3.66267791e-01 3.58043604e-01] [2.70803792e-01 3.66267791e-01 1.41956396e-01] [2.59734895e-01 7.74397185e-01 7.44566624e-01] [7.40265105e-01 7.74397185e-01 7.55433376e-01] [7.59734895e-01 2.74397185e-01 7.44566624e-01] [2.40265105e-01 2.74397185e-01 7.55433376e-01] [7.40265105e-01 2.25602815e-01 2.55433376e-01] [2.59734895e-01 2.25602815e-01 2.44566624e-01] [2.40265105e-01 7.25602815e-01 2.55433376e-01] [7.59734895e-01 7.25602815e-01 2.44566624e-01] [6.79925516e-01 2.25068853e-01 8.58879757e-01] [3.20074484e-01 2.25068853e-01 6.41120243e-01] [1.79925516e-01 7.25068853e-01 8.58879757e-01] [8.20074484e-01 7.25068853e-01 6.41120243e-01] [3.20074484e-01 7.74931147e-01 1.41120243e-01] [6.79925516e-01 7.74931147e-01 3.58879757e-01] [8.20074484e-01 2.74931147e-01 1.41120243e-01] [1.79925516e-01 2.74931147e-01 3.58879757e-01] [6.91525533e-01 8.71344247e-02 7.52290797e-01] [3.08474467e-01 8.71344247e-02 7.47709203e-01] [1.91525533e-01 5.87134425e-01 7.52290797e-01] [8.08474467e-01 5.87134425e-01 7.47709203e-01] [3.08474467e-01 9.12865575e-01 2.47709203e-01] [6.91525533e-01 9.12865575e-01 2.52290797e-01] [8.08474467e-01 4.12865575e-01 2.47709203e-01] [1.91525533e-01 4.12865575e-01 2.52290797e-01] [5.52899948e-01 9.72681421e-02 6.05208966e-01] [4.47100052e-01 9.72681421e-02 8.94791034e-01] [5.28999479e-02 5.97268142e-01 6.05208966e-01] [9.47100052e-01 5.97268142e-01 8.94791034e-01] [4.47100052e-01 9.02731858e-01 3.94791034e-01] [5.52899948e-01 9.02731858e-01 1.05208966e-01] [9.47100052e-01 4.02731858e-01 3.94791034e-01] [5.28999479e-02 4.02731858e-01 1.05208966e-01] [2.34637144e-01 8.84892513e-01 5.92840159e-01] [7.65362856e-01 8.84892513e-01 9.07159841e-01] [7.34637144e-01 3.84892513e-01 5.92840159e-01] [2.65362856e-01 3.84892513e-01 9.07159841e-01] [7.65362856e-01 1.15107487e-01 4.07159841e-01] [2.34637144e-01 1.15107487e-01 9.28401594e-02] [2.65362856e-01 6.15107487e-01 4.07159841e-01] [7.34637144e-01 6.15107487e-01 9.28401594e-02] [5.39752147e-01 7.56697581e-01 8.08039740e-01] [4.60247853e-01 7.56697581e-01 6.91960260e-01] [3.97521471e-02 2.56697581e-01 8.08039740e-01] [9.60247853e-01 2.56697581e-01 6.91960260e-01] [4.60247853e-01 2.43302419e-01 1.91960260e-01] [5.39752147e-01 2.43302419e-01 3.08039740e-01] [9.60247853e-01 7.43302419e-01 1.91960260e-01] [3.97521471e-02 7.43302419e-01 3.08039740e-01] [4.75004938e-01 6.58677216e-01 5.04182337e-01] [5.24995062e-01 6.58677216e-01 9.95817663e-01] [9.75004938e-01 1.58677216e-01 5.04182337e-01] [2.49950618e-02 1.58677216e-01 9.95817663e-01] [5.24995062e-01 3.41322784e-01 4.95817663e-01] [4.75004938e-01 3.41322784e-01 4.18233653e-03] [2.49950618e-02 8.41322784e-01 4.95817663e-01] [9.75004938e-01 8.41322784e-01 4.18233653e-03] [6.06340185e-01 6.83935578e-01 6.71853868e-01] [3.93659815e-01 6.83935578e-01 8.28146132e-01] [1.06340185e-01 1.83935578e-01 6.71853868e-01] [8.93659815e-01 1.83935578e-01 8.28146132e-01] [3.93659815e-01 3.16064422e-01 3.28146132e-01] [6.06340185e-01 3.16064422e-01 1.71853868e-01] [8.93659815e-01 8.16064422e-01 3.28146132e-01] [1.06340185e-01 8.16064422e-01 1.71853868e-01] [5.66763247e-01 6.13789747e-01 4.89696984e-01] [4.33236753e-01 6.13789747e-01 1.03030162e-02] [6.67632470e-02 1.13789747e-01 4.89696984e-01] [9.33236753e-01 1.13789747e-01 1.03030162e-02] [4.33236753e-01 3.86210253e-01 5.10303016e-01] [5.66763247e-01 3.86210253e-01 9.89696984e-01] [9.33236753e-01 8.86210253e-01 5.10303016e-01] [6.67632470e-02 8.86210253e-01 9.89696984e-01] [4.40701151e-01 9.05585184e-01 6.33965310e-01] [5.59298849e-01 9.05585184e-01 8.66034690e-01] [9.40701151e-01 4.05585184e-01 6.33965310e-01] [5.92988492e-02 4.05585184e-01 8.66034690e-01] [5.59298849e-01 9.44148157e-02 3.66034690e-01] [4.40701151e-01 9.44148157e-02 1.33965310e-01] [5.92988492e-02 5.94414816e-01 3.66034690e-01] [9.40701151e-01 5.94414816e-01 1.33965310e-01] [6.74942831e-01 7.78491582e-01 5.98758942e-01] [3.25057169e-01 7.78491582e-01 9.01241058e-01] [1.74942831e-01 2.78491582e-01 5.98758942e-01] [8.25057169e-01 2.78491582e-01 9.01241058e-01] [3.25057169e-01 2.21508418e-01 4.01241058e-01] [6.74942831e-01 2.21508418e-01 9.87589420e-02] [8.25057169e-01 7.21508418e-01 4.01241058e-01] [1.74942831e-01 7.21508418e-01 9.87589420e-02] [6.33292448e-01 8.94367107e-01 7.12567717e-01] [3.66707552e-01 8.94367107e-01 7.87432283e-01] [1.33292448e-01 3.94367107e-01 7.12567717e-01] [8.66707552e-01 3.94367107e-01 7.87432283e-01] [3.66707552e-01 1.05632893e-01 2.87432283e-01] [6.33292448e-01 1.05632893e-01 2.12567717e-01] [8.66707552e-01 6.05632893e-01 2.87432283e-01] [1.33292448e-01 6.05632893e-01 2.12567717e-01] [6.37077921e-01 3.21518767e-02 5.91211354e-01] [3.62922079e-01 3.21518767e-02 9.08788646e-01] [1.37077921e-01 5.32151877e-01 5.91211354e-01] [8.62922079e-01 5.32151877e-01 9.08788646e-01] [3.62922079e-01 9.67848123e-01 4.08788646e-01] [6.37077921e-01 9.67848123e-01 9.12113540e-02] [8.62922079e-01 4.67848123e-01 4.08788646e-01] [1.37077921e-01 4.67848123e-01 9.12113540e-02]] cellpar = Cell([[24.461712943004464, -4.787476080462542e-19, -0.12243443568060196], [-2.1149657662052586e-19, 14.511481749398616, -1.8359815058887618e-18], [0.6428844460083979, -1.3357874161596933e-18, 9.750589721070765]]) forces = [[-2.58863557e-23 1.77614874e-03 -2.24716973e-22] [-2.58863557e-23 1.77614874e-03 -2.24716973e-22] [ 2.58863557e-23 -1.77614874e-03 2.24716973e-22] [ 2.58863557e-23 -1.77614874e-03 2.24716973e-22] [-5.15743409e-03 -1.52200453e-02 5.11790027e-03] [ 5.15743409e-03 -1.52200453e-02 -5.11790027e-03] [-5.15743409e-03 -1.52200453e-02 5.11790027e-03] [ 5.15743409e-03 -1.52200453e-02 -5.11790027e-03] [ 5.15743409e-03 1.52200453e-02 -5.11790027e-03] [-5.15743409e-03 1.52200453e-02 5.11790027e-03] [ 5.15743409e-03 1.52200453e-02 -5.11790027e-03] [-5.15743409e-03 1.52200453e-02 5.11790027e-03] [ 4.00387242e-03 -2.24088639e-03 -7.19138895e-04] [-4.00387242e-03 -2.24088639e-03 7.19138895e-04] [ 4.00387242e-03 -2.24088639e-03 -7.19138895e-04] [-4.00387242e-03 -2.24088639e-03 7.19138895e-04] [-4.00387242e-03 2.24088639e-03 7.19138895e-04] [ 4.00387242e-03 2.24088639e-03 -7.19138895e-04] [-4.00387242e-03 2.24088639e-03 7.19138895e-04] [ 4.00387242e-03 2.24088639e-03 -7.19138895e-04] [-1.24984785e-03 -1.40025754e-03 -2.64115886e-03] [ 1.24984785e-03 -1.40025754e-03 2.64115886e-03] [-1.24984785e-03 -1.40025754e-03 -2.64115886e-03] [ 1.24984785e-03 -1.40025754e-03 2.64115886e-03] [ 1.24984785e-03 1.40025754e-03 2.64115886e-03] [-1.24984785e-03 1.40025754e-03 -2.64115886e-03] [ 1.24984785e-03 1.40025754e-03 2.64115886e-03] [-1.24984785e-03 1.40025754e-03 -2.64115886e-03] [-5.20323119e-04 2.19928029e-03 -2.16201141e-03] [ 5.20323119e-04 2.19928029e-03 2.16201141e-03] [-5.20323119e-04 2.19928029e-03 -2.16201141e-03] [ 5.20323119e-04 2.19928029e-03 2.16201141e-03] [ 5.20323119e-04 -2.19928029e-03 2.16201141e-03] [-5.20323119e-04 -2.19928029e-03 -2.16201141e-03] [ 5.20323119e-04 -2.19928029e-03 2.16201141e-03] [-5.20323119e-04 -2.19928029e-03 -2.16201141e-03] [ 4.51202692e-04 4.96972633e-04 1.99501571e-04] [-4.51202692e-04 4.96972633e-04 -1.99501571e-04] [ 4.51202692e-04 4.96972633e-04 1.99501571e-04] [-4.51202692e-04 4.96972633e-04 -1.99501571e-04] [-4.51202692e-04 -4.96972633e-04 -1.99501571e-04] [ 4.51202692e-04 -4.96972633e-04 1.99501571e-04] [-4.51202692e-04 -4.96972633e-04 -1.99501571e-04] [ 4.51202692e-04 -4.96972633e-04 1.99501571e-04] [-9.66602730e-05 -7.17221423e-04 2.01660511e-03] [ 9.66602730e-05 -7.17221423e-04 -2.01660511e-03] [-9.66602730e-05 -7.17221423e-04 2.01660511e-03] [ 9.66602730e-05 -7.17221423e-04 -2.01660511e-03] [ 9.66602730e-05 7.17221423e-04 -2.01660511e-03] [-9.66602730e-05 7.17221423e-04 2.01660511e-03] [ 9.66602730e-05 7.17221423e-04 -2.01660511e-03] [-9.66602730e-05 7.17221423e-04 2.01660511e-03] [-3.84404081e-04 -4.52173885e-03 -6.27179336e-03] [ 3.84404081e-04 -4.52173885e-03 6.27179336e-03] [-3.84404081e-04 -4.52173885e-03 -6.27179336e-03] [ 3.84404081e-04 -4.52173885e-03 6.27179336e-03] [ 3.84404081e-04 4.52173885e-03 6.27179336e-03] [-3.84404081e-04 4.52173885e-03 -6.27179336e-03] [ 3.84404081e-04 4.52173885e-03 6.27179336e-03] [-3.84404081e-04 4.52173885e-03 -6.27179336e-03] [ 1.90286633e-03 8.88953407e-03 -5.24652218e-03] [-1.90286633e-03 8.88953407e-03 5.24652218e-03] [ 1.90286633e-03 8.88953407e-03 -5.24652218e-03] [-1.90286633e-03 8.88953407e-03 5.24652218e-03] [-1.90286633e-03 -8.88953407e-03 5.24652218e-03] [ 1.90286633e-03 -8.88953407e-03 -5.24652218e-03] [-1.90286633e-03 -8.88953407e-03 5.24652218e-03] [ 1.90286633e-03 -8.88953407e-03 -5.24652218e-03] [-2.68470965e-03 2.86283131e-03 2.09272764e-03] [ 2.68470965e-03 2.86283131e-03 -2.09272764e-03] [-2.68470965e-03 2.86283131e-03 2.09272764e-03] [ 2.68470965e-03 2.86283131e-03 -2.09272764e-03] [ 2.68470965e-03 -2.86283131e-03 -2.09272764e-03] [-2.68470965e-03 -2.86283131e-03 2.09272764e-03] [ 2.68470965e-03 -2.86283131e-03 -2.09272764e-03] [-2.68470965e-03 -2.86283131e-03 2.09272764e-03] [-8.19884849e-04 2.00305682e-03 -9.15824893e-04] [ 8.19884849e-04 2.00305682e-03 9.15824893e-04] [-8.19884849e-04 2.00305682e-03 -9.15824893e-04] [ 8.19884849e-04 2.00305682e-03 9.15824893e-04] [ 8.19884849e-04 -2.00305682e-03 9.15824893e-04] [-8.19884849e-04 -2.00305682e-03 -9.15824893e-04] [ 8.19884849e-04 -2.00305682e-03 9.15824893e-04] [-8.19884849e-04 -2.00305682e-03 -9.15824893e-04] [ 6.84445201e-04 -2.21087416e-04 2.11275120e-03] [-6.84445201e-04 -2.21087416e-04 -2.11275120e-03] [ 6.84445201e-04 -2.21087416e-04 2.11275120e-03] [-6.84445201e-04 -2.21087416e-04 -2.11275120e-03] [-6.84445201e-04 2.21087416e-04 -2.11275120e-03] [ 6.84445201e-04 2.21087416e-04 2.11275120e-03] [-6.84445201e-04 2.21087416e-04 -2.11275120e-03] [ 6.84445201e-04 2.21087416e-04 2.11275120e-03] [-1.41525731e-03 9.06936125e-04 1.47772211e-03] [ 1.41525731e-03 9.06936125e-04 -1.47772211e-03] [-1.41525731e-03 9.06936125e-04 1.47772211e-03] [ 1.41525731e-03 9.06936125e-04 -1.47772211e-03] [ 1.41525731e-03 -9.06936125e-04 -1.47772211e-03] [-1.41525731e-03 -9.06936125e-04 1.47772211e-03] [ 1.41525731e-03 -9.06936125e-04 -1.47772211e-03] [-1.41525731e-03 -9.06936125e-04 1.47772211e-03] [ 1.49931263e-03 4.77382796e-04 1.20829542e-03] [-1.49931263e-03 4.77382796e-04 -1.20829542e-03] [ 1.49931263e-03 4.77382796e-04 1.20829542e-03] [-1.49931263e-03 4.77382796e-04 -1.20829542e-03] [-1.49931263e-03 -4.77382796e-04 -1.20829542e-03] [ 1.49931263e-03 -4.77382796e-04 1.20829542e-03] [-1.49931263e-03 -4.77382796e-04 -1.20829542e-03] [ 1.49931263e-03 -4.77382796e-04 1.20829542e-03] [-2.86630143e-03 -1.43645915e-03 -7.95453206e-04] [ 2.86630143e-03 -1.43645915e-03 7.95453206e-04] [-2.86630143e-03 -1.43645915e-03 -7.95453206e-04] [ 2.86630143e-03 -1.43645915e-03 7.95453206e-04] [ 2.86630143e-03 1.43645915e-03 7.95453206e-04] [-2.86630143e-03 1.43645915e-03 -7.95453206e-04] [ 2.86630143e-03 1.43645915e-03 7.95453206e-04] [-2.86630143e-03 1.43645915e-03 -7.95453206e-04] [-1.04880263e-03 -7.84777310e-03 -2.23216979e-03] [ 1.04880263e-03 -7.84777310e-03 2.23216979e-03] [-1.04880263e-03 -7.84777310e-03 -2.23216979e-03] [ 1.04880263e-03 -7.84777310e-03 2.23216979e-03] [ 1.04880263e-03 7.84777310e-03 2.23216979e-03] [-1.04880263e-03 7.84777310e-03 -2.23216979e-03] [ 1.04880263e-03 7.84777310e-03 2.23216979e-03] [-1.04880263e-03 7.84777310e-03 -2.23216979e-03] [-1.73172557e-03 1.28232670e-03 -8.67191192e-04] [ 1.73172557e-03 1.28232670e-03 8.67191192e-04] [-1.73172557e-03 1.28232670e-03 -8.67191192e-04] [ 1.73172557e-03 1.28232670e-03 8.67191192e-04] [ 1.73172557e-03 -1.28232670e-03 8.67191192e-04] [-1.73172557e-03 -1.28232670e-03 -8.67191192e-04] [ 1.73172557e-03 -1.28232670e-03 8.67191192e-04] [-1.73172557e-03 -1.28232670e-03 -8.67191192e-04] [-6.22102932e-03 3.46241828e-04 -5.40107831e-03] [ 6.22102932e-03 3.46241828e-04 5.40107831e-03] [-6.22102932e-03 3.46241828e-04 -5.40107831e-03] [ 6.22102932e-03 3.46241828e-04 5.40107831e-03] [ 6.22102932e-03 -3.46241828e-04 5.40107831e-03] [-6.22102932e-03 -3.46241828e-04 -5.40107831e-03] [ 6.22102932e-03 -3.46241828e-04 5.40107831e-03] [-6.22102932e-03 -3.46241828e-04 -5.40107831e-03] [ 5.26405167e-05 -8.42036646e-04 -1.31837381e-03] [-5.26405167e-05 -8.42036646e-04 1.31837381e-03] [ 5.26405167e-05 -8.42036646e-04 -1.31837381e-03] [-5.26405167e-05 -8.42036646e-04 1.31837381e-03] [-5.26405167e-05 8.42036646e-04 1.31837381e-03] [ 5.26405167e-05 8.42036646e-04 -1.31837381e-03] [-5.26405167e-05 8.42036646e-04 1.31837381e-03] [ 5.26405167e-05 8.42036646e-04 -1.31837381e-03] [-2.33726876e-03 5.78305522e-03 1.08038564e-03] [ 2.33726876e-03 5.78305522e-03 -1.08038564e-03] [-2.33726876e-03 5.78305522e-03 1.08038564e-03] [ 2.33726876e-03 5.78305522e-03 -1.08038564e-03] [ 2.33726876e-03 -5.78305522e-03 -1.08038564e-03] [-2.33726876e-03 -5.78305522e-03 1.08038564e-03] [ 2.33726876e-03 -5.78305522e-03 -1.08038564e-03] [-2.33726876e-03 -5.78305522e-03 1.08038564e-03] [ 3.35065809e-04 -3.04803481e-03 -1.01735656e-04] [-3.35065809e-04 -3.04803481e-03 1.01735656e-04] [ 3.35065809e-04 -3.04803481e-03 -1.01735656e-04] [-3.35065809e-04 -3.04803481e-03 1.01735656e-04] [-3.35065809e-04 3.04803481e-03 1.01735656e-04] [ 3.35065809e-04 3.04803481e-03 -1.01735656e-04] [-3.35065809e-04 3.04803481e-03 1.01735656e-04] [ 3.35065809e-04 3.04803481e-03 -1.01735656e-04]] stress = [-2.56290058e-05 2.32771019e-04 2.75769071e-04 -9.16926599e-24 -6.31896866e-04 -1.56896036e-24] energy per atom = -4.365632012108069 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0